Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA re action IRC PM6 try 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(7,9)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=7,102=9/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=7,102=9/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=7,102=9/23(-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 -0.83591 -0.41796 0. H -1.00101 -0.97014 -0.91728 H -0.31038 -0.97518 0.76532 C -0.83262 0.96381 -0.00033 H -0.30385 1.51881 0.76445 H -0.995 1.51624 -0.91799 C -3.54907 0.98553 -0.03094 H -4.13391 1.50462 -0.7898 C -2.6662 1.68754 0.76379 H -2.35119 1.31625 1.73404 H -2.54957 2.75768 0.65533 C -3.55306 -0.42563 -0.0312 H -4.14073 -0.94108 -0.79037 C -2.67445 -1.13291 0.76343 H -2.35758 -0.76383 1.73389 H -2.5635 -2.20356 0.65434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835913 -0.417957 0.000000 2 1 0 -1.001012 -0.970143 -0.917277 3 1 0 -0.310375 -0.975182 0.765321 4 6 0 -0.832616 0.963814 -0.000329 5 1 0 -0.303852 1.518810 0.764453 6 1 0 -0.994999 1.516239 -0.917987 7 6 0 -3.549065 0.985531 -0.030942 8 1 0 -4.133908 1.504617 -0.789797 9 6 0 -2.666199 1.687538 0.763787 10 1 0 -2.351185 1.316253 1.734038 11 1 0 -2.549565 2.757676 0.655332 12 6 0 -3.553064 -0.425626 -0.031199 13 1 0 -4.140725 -0.941084 -0.790367 14 6 0 -2.674452 -1.132910 0.763434 15 1 0 -2.357576 -0.763830 1.733892 16 1 0 -2.563495 -2.203563 0.654344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083312 0.000000 3 H 1.082777 1.818830 0.000000 4 C 1.381775 2.146937 2.149107 0.000000 5 H 2.149080 3.083689 2.494001 1.082822 0.000000 6 H 2.146887 2.486389 3.083734 1.083346 1.818872 7 C 3.054821 3.332090 3.868791 2.716708 3.383555 8 H 3.898313 3.994462 4.815309 3.437187 4.133428 9 C 2.892478 3.558383 3.555276 2.114161 2.368365 10 H 2.882780 3.752339 3.217762 2.332015 2.274356 11 H 3.667521 4.332176 4.354342 2.568218 2.567085 12 C 2.717341 2.755831 3.384005 3.054887 3.869273 13 H 3.438041 3.142411 4.134357 3.898254 4.815614 14 C 2.115234 2.377327 2.369334 2.893431 3.556876 15 H 2.332695 2.985218 2.274606 2.884056 3.219944 16 H 2.569260 2.536271 2.568615 3.668353 4.355935 6 7 8 9 10 6 H 0.000000 7 C 2.755314 0.000000 8 H 3.141547 1.089657 0.000000 9 C 2.377103 1.379804 2.145053 0.000000 10 H 2.985376 2.158575 3.095695 1.085575 0.000000 11 H 2.536370 2.147201 2.483686 1.081925 1.811260 12 C 3.331806 1.411163 2.153762 2.425695 2.755851 13 H 3.993785 2.153749 2.445711 3.391058 3.830228 14 C 3.558894 2.425649 3.391030 2.820460 2.654237 15 H 3.753371 2.755821 3.830171 2.654347 2.080093 16 H 4.332359 3.407534 4.278123 3.893994 3.687807 11 12 13 14 15 11 H 0.000000 12 C 3.407601 0.000000 13 H 4.278161 1.089669 0.000000 14 C 3.894091 1.379729 2.145006 0.000000 15 H 3.687975 2.158499 3.095630 1.085550 0.000000 16 H 4.961259 2.147155 2.483686 1.081901 1.811259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993091 3.8661561 2.4556239 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0478809694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860264633 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280405 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856126 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280290 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856134 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153967 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862490 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850787 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153812 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862499 0.000000 0.000000 0.000000 14 C 0.000000 4.268565 0.000000 0.000000 15 H 0.000000 0.000000 0.850784 0.000000 16 H 0.000000 0.000000 0.000000 0.865323 Mulliken charges: 1 1 C -0.280405 2 H 0.143874 3 H 0.137450 4 C -0.280290 5 H 0.137463 6 H 0.143866 7 C -0.153967 8 H 0.137510 9 C -0.268392 10 H 0.149213 11 H 0.134662 12 C -0.153812 13 H 0.137501 14 C -0.268565 15 H 0.149216 16 H 0.134677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000920 4 C 0.001039 7 C -0.016458 9 C 0.015482 12 C -0.016311 14 C 0.015328 APT charges: 1 1 C -0.280405 2 H 0.143874 3 H 0.137450 4 C -0.280290 5 H 0.137463 6 H 0.143866 7 C -0.153967 8 H 0.137510 9 C -0.268392 10 H 0.149213 11 H 0.134662 12 C -0.153812 13 H 0.137501 14 C -0.268565 15 H 0.149216 16 H 0.134677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000920 4 C 0.001039 7 C -0.016458 9 C 0.015482 12 C -0.016311 14 C 0.015328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0006 Z= 0.1479 Tot= 0.5518 N-N= 1.440478809694D+02 E-N=-2.461456078615D+02 KE=-2.102705017853D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 0.014 60.148 7.648 -0.024 24.970 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 -0.000002268 0.000057371 -0.000008242 2 1 0.000010582 0.000002778 -0.000002015 3 1 0.000018780 0.000001932 -0.000011076 4 6 0.000024553 -0.000066805 -0.000007169 5 1 0.000025517 -0.000005664 -0.000019586 6 1 0.000015666 -0.000003183 0.000000955 7 6 0.000030878 0.000001677 0.000029025 8 1 -0.000002834 0.000002572 0.000005121 9 6 -0.000053461 -0.000014694 -0.000017251 10 1 -0.000034050 0.000008964 0.000016719 11 1 -0.000013584 0.000001454 -0.000001262 12 6 0.000022812 0.000017579 0.000004111 13 1 -0.000001053 -0.000001555 0.000003453 14 6 -0.000025268 0.000006187 -0.000000520 15 1 -0.000008688 -0.000005015 0.000006826 16 1 -0.000007580 -0.000003596 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066805 RMS 0.000019939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 7 9 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465237 -0.701853 -0.243179 2 1 0 1.326368 -1.244148 -1.171199 3 1 0 2.017202 -1.249187 0.511310 4 6 0 1.468558 0.694518 -0.243495 5 1 0 2.023743 1.239470 0.510428 6 1 0 1.332350 1.236917 -1.171895 7 6 0 -1.233373 0.703053 -0.282857 8 1 0 -1.821791 1.230642 -1.032783 9 6 0 -0.331584 1.405988 0.509585 10 1 0 -0.047155 1.043545 1.493382 11 1 0 -0.227049 2.477839 0.402220 12 6 0 -1.237339 -0.696417 -0.283109 13 1 0 -1.828631 -1.220361 -1.033350 14 6 0 -0.339826 -1.404732 0.509246 15 1 0 -0.053568 -1.044328 1.493230 16 1 0 -0.240938 -2.477024 0.401222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083785 0.000000 3 H 1.083279 1.818822 0.000000 4 C 1.396376 2.153899 2.156092 0.000000 5 H 2.156059 3.079377 2.488666 1.083330 0.000000 6 H 2.153834 2.481073 3.079434 1.083824 1.818857 7 C 3.042669 3.336618 3.874040 2.702231 3.394975 8 H 3.893914 4.006825 4.824069 3.425901 4.143635 9 C 2.870229 3.549234 3.544962 2.076976 2.361206 10 H 2.889531 3.770954 3.237693 2.331512 2.300697 11 H 3.659346 4.329196 4.351929 2.544064 2.571251 12 C 2.702877 2.767907 3.395394 3.042721 3.874535 13 H 3.426775 3.158099 4.144543 3.893853 4.824397 14 C 2.078085 2.371895 2.362156 2.871189 3.546585 15 H 2.332203 3.007213 2.300918 2.890790 3.239885 16 H 2.545097 2.539477 2.572723 3.660153 4.353509 6 7 8 9 10 6 H 0.000000 7 C 2.767370 0.000000 8 H 3.157214 1.089484 0.000000 9 C 2.371632 1.391153 2.151828 0.000000 10 H 3.007346 2.162885 3.092870 1.086334 0.000000 11 H 2.539576 2.152181 2.481519 1.082275 1.811131 12 C 3.336319 1.399475 2.148756 2.422574 2.756796 13 H 4.006147 2.148742 2.451013 3.394040 3.831879 14 C 3.549749 2.422521 3.394005 2.810732 2.654852 15 H 3.771967 2.756767 3.831820 2.654976 2.087882 16 H 4.329353 3.400850 4.278114 3.885581 3.691175 11 12 13 14 15 11 H 0.000000 12 C 3.400921 0.000000 13 H 4.278155 1.089497 0.000000 14 C 3.885682 1.391067 2.151775 0.000000 15 H 3.691348 2.162808 3.092805 1.086305 0.000000 16 H 4.954882 2.152135 2.481525 1.082247 1.811134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151194 3.9046242 2.4736471 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1654164054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 4.379400 -0.522774 -0.472045 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111553207912 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014013768 -0.008061595 0.005643123 2 1 0.000869555 0.000321261 -0.000225400 3 1 0.000817471 0.000322515 -0.000492819 4 6 -0.013954971 0.008126726 0.005654601 5 1 0.000824329 -0.000331723 -0.000502784 6 1 0.000871383 -0.000325623 -0.000221343 7 6 -0.002120103 -0.005687199 -0.002581936 8 1 -0.000443089 0.000184861 0.000572602 9 6 0.015750248 -0.003725730 -0.003238259 10 1 -0.001181750 0.000435585 0.000495552 11 1 0.000241658 -0.000203251 -0.000174116 12 6 -0.002096502 0.005719076 -0.002603417 13 1 -0.000442988 -0.000181592 0.000571291 14 6 0.015787014 0.003631932 -0.003209917 15 1 -0.001158978 -0.000425368 0.000485577 16 1 0.000250490 0.000200126 -0.000172755 ------------------------------------------------------------------- Cartesian Forces: Max 0.015787014 RMS 0.005056716 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 = 0.000020181 at pt 45 Maximum DWI gradient std dev = 0.028369883 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449785 -0.710466 -0.236923 2 1 0 1.337859 -1.240839 -1.175687 3 1 0 2.029262 -1.245881 0.505793 4 6 0 1.453174 0.703197 -0.237226 5 1 0 2.035902 1.236055 0.504849 6 1 0 1.343855 1.233552 -1.176353 7 6 0 -1.235658 0.696881 -0.285650 8 1 0 -1.828185 1.233455 -1.025406 9 6 0 -0.314344 1.401927 0.505787 10 1 0 -0.062260 1.048773 1.502130 11 1 0 -0.224289 2.475598 0.400039 12 6 0 -1.239583 -0.690222 -0.285909 13 1 0 -1.835035 -1.223133 -1.025978 14 6 0 -0.322545 -1.400760 0.505460 15 1 0 -0.068452 -1.049417 1.501888 16 1 0 -0.238101 -2.474794 0.399061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084020 0.000000 3 H 1.083554 1.818086 0.000000 4 C 1.413668 2.161778 2.163992 0.000000 5 H 2.163956 3.073511 2.481945 1.083599 0.000000 6 H 2.161703 2.474399 3.073595 1.084060 1.818070 7 C 3.032261 3.342142 3.880773 2.689275 3.408621 8 H 3.891738 4.021014 4.834415 3.416096 4.156063 9 C 2.850610 3.541376 3.536011 2.040689 2.356093 10 H 2.899226 3.791221 3.260765 2.332664 2.330650 11 H 3.655031 4.328409 4.351905 2.522180 2.579906 12 C 2.689890 2.781742 3.408943 3.032313 3.881319 13 H 3.416941 3.176474 4.156878 3.891683 4.834790 14 C 2.041762 2.368284 2.356901 2.851560 3.537664 15 H 2.333109 3.030472 2.330494 2.900262 3.262786 16 H 2.523150 2.546787 2.581192 3.655803 4.353467 6 7 8 9 10 6 H 0.000000 7 C 2.781232 0.000000 8 H 3.175629 1.089146 0.000000 9 C 2.368031 1.404379 2.159780 0.000000 10 H 3.030772 2.167221 3.088857 1.086722 0.000000 11 H 2.546913 2.157978 2.479374 1.082618 1.810163 12 C 3.341847 1.387108 2.143324 2.420730 2.758129 13 H 4.020355 2.143314 2.456597 3.398492 3.833486 14 C 3.541890 2.420688 3.398469 2.802699 2.657313 15 H 3.792036 2.758118 3.833455 2.657399 2.098199 16 H 4.328550 3.394624 4.278853 3.878939 3.696377 11 12 13 14 15 11 H 0.000000 12 C 3.394666 0.000000 13 H 4.278860 1.089156 0.000000 14 C 3.879036 1.404311 2.159742 0.000000 15 H 3.696497 2.167207 3.088867 1.086680 0.000000 16 H 4.950411 2.157974 2.479434 1.082590 1.810167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261404 3.9382727 2.4886646 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2410372476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000203 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107298934030 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029516061 -0.016186379 0.012065090 2 1 0.001764224 0.000633560 -0.000543623 3 1 0.001764654 0.000640638 -0.000964373 4 6 -0.029428430 0.016330507 0.012088943 5 1 0.001767672 -0.000654778 -0.000968498 6 1 0.001758769 -0.000642067 -0.000540306 7 6 -0.004060658 -0.010440585 -0.005168002 8 1 -0.001040286 0.000455075 0.001254038 9 6 0.032865427 -0.007935775 -0.007424262 10 1 -0.002361810 0.000882961 0.001119767 11 1 0.000484166 -0.000407543 -0.000360736 12 6 -0.003996710 0.010468760 -0.005164034 13 1 -0.001043375 -0.000449720 0.001254616 14 6 0.032910046 0.007766066 -0.007408019 15 1 -0.002358748 -0.000866636 0.001120375 16 1 0.000491121 0.000405915 -0.000360976 ------------------------------------------------------------------- Cartesian Forces: Max 0.032910046 RMS 0.010505043 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 = 0.000013459 at pt 17 Maximum DWI gradient std dev = 0.010498481 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434164 -0.718950 -0.230499 2 1 0 1.348760 -1.237011 -1.179505 3 1 0 2.040688 -1.242041 0.500123 4 6 0 1.437598 0.711757 -0.230790 5 1 0 2.047346 1.232129 0.499159 6 1 0 1.354717 1.229672 -1.180151 7 6 0 -1.237773 0.691528 -0.288379 8 1 0 -1.835110 1.236536 -1.017377 9 6 0 -0.296983 1.397789 0.501756 10 1 0 -0.076797 1.054158 1.509681 11 1 0 -0.221292 2.473252 0.397802 12 6 0 -1.241666 -0.684854 -0.288636 13 1 0 -1.841982 -1.226179 -1.017947 14 6 0 -0.305160 -1.396711 0.501439 15 1 0 -0.082987 -1.054710 1.509437 16 1 0 -0.235062 -2.472457 0.396822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084571 0.000000 3 H 1.084115 1.816574 0.000000 4 C 1.430711 2.169251 2.171470 0.000000 5 H 2.171429 3.066364 2.474180 1.084162 0.000000 6 H 2.169165 2.466690 3.066471 1.084616 1.816542 7 C 3.021928 3.347167 3.886996 2.676067 3.421180 8 H 3.889892 4.035065 4.844375 3.406572 4.168138 9 C 2.830839 3.532320 3.526105 2.004004 2.350176 10 H 2.907773 3.809645 3.282603 2.332353 2.358986 11 H 3.650405 4.326548 4.350912 2.499982 2.587930 12 C 2.676679 2.794429 3.421468 3.021973 3.887550 13 H 3.407416 3.194848 4.168922 3.889839 4.844766 14 C 2.005079 2.363584 2.350942 2.831784 3.527760 15 H 2.332779 3.051810 2.358771 2.908775 3.284602 16 H 2.500927 2.553356 2.589137 3.651151 4.352449 6 7 8 9 10 6 H 0.000000 7 C 2.793898 0.000000 8 H 3.193985 1.088708 0.000000 9 C 2.363300 1.417111 2.167857 0.000000 10 H 3.052087 2.170803 3.083983 1.087418 0.000000 11 H 2.553475 2.163012 2.477218 1.083124 1.808585 12 C 3.346851 1.376388 2.138921 2.419618 2.759534 13 H 4.034401 2.138910 2.462725 3.403193 3.834673 14 C 3.532821 2.419571 3.403167 2.794512 2.659974 15 H 3.810417 2.759533 3.834649 2.660069 2.108877 16 H 4.326661 3.389061 4.279807 3.872163 3.701421 11 12 13 14 15 11 H 0.000000 12 C 3.389100 0.000000 13 H 4.279810 1.088717 0.000000 14 C 3.872259 1.417040 2.167818 0.000000 15 H 3.701537 2.170806 3.084013 1.087376 0.000000 16 H 4.945728 2.163013 2.477291 1.083091 1.808603 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373783 3.9730975 2.5035512 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3272963130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000156 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100379251356 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.13D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042006214 -0.021840610 0.017430351 2 1 0.002321750 0.000959375 -0.000668257 3 1 0.002375790 0.000969152 -0.001339401 4 6 -0.041889694 0.022045264 0.017461068 5 1 0.002377388 -0.000987305 -0.001343358 6 1 0.002311774 -0.000970153 -0.000663745 7 6 -0.005010510 -0.012398712 -0.006887427 8 1 -0.001583134 0.000718623 0.001896957 9 6 0.046227948 -0.011534962 -0.011353895 10 1 -0.003175483 0.001247793 0.001422793 11 1 0.000725625 -0.000573180 -0.000532675 12 6 -0.004936616 0.012432562 -0.006880125 13 1 -0.001588221 -0.000710597 0.001897912 14 6 0.046293712 0.011300196 -0.011329630 15 1 -0.003178937 -0.001228369 0.001423130 16 1 0.000734822 0.000570925 -0.000533699 ------------------------------------------------------------------- Cartesian Forces: Max 0.046293712 RMS 0.014730082 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 = 0.000021095 at pt 28 Maximum DWI gradient std dev = 0.006504883 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78385 # 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 1.418189 -0.726983 -0.223824 2 1 0 1.358705 -1.232658 -1.182468 3 1 0 2.051149 -1.237666 0.494388 4 6 0 1.421666 0.719867 -0.224104 5 1 0 2.057811 1.227674 0.493408 6 1 0 1.364614 1.225273 -1.183093 7 6 0 -1.239530 0.687183 -0.290906 8 1 0 -1.842483 1.239951 -1.008596 9 6 0 -0.279527 1.393374 0.497272 10 1 0 -0.090567 1.059634 1.515962 11 1 0 -0.217801 2.470685 0.395298 12 6 0 -1.243397 -0.680498 -0.291161 13 1 0 -1.849379 -1.229557 -1.009161 14 6 0 -0.287678 -1.392384 0.496964 15 1 0 -0.096778 -1.060103 1.515722 16 1 0 -0.231530 -2.469901 0.394312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085469 0.000000 3 H 1.085017 1.814207 0.000000 4 C 1.446855 2.175955 2.178168 0.000000 5 H 2.178123 3.057865 2.465348 1.085067 0.000000 6 H 2.175861 2.457937 3.057995 1.085518 1.814162 7 C 3.011285 3.351343 3.892339 2.662235 3.432163 8 H 3.888018 4.048658 4.853650 3.397144 4.179529 9 C 2.810362 3.521559 3.514887 1.966737 2.343208 10 H 2.914653 3.825770 3.302748 2.330262 2.385243 11 H 3.644840 4.323131 4.348542 2.477272 2.594825 12 C 2.662844 2.805396 3.432427 3.011326 3.892897 13 H 3.397989 3.212763 4.180292 3.887969 4.854053 14 C 1.967810 2.357240 2.343940 2.811299 3.516537 15 H 2.330689 3.070575 2.385003 2.915640 3.304739 16 H 2.478190 2.558486 2.595966 3.645561 4.350053 6 7 8 9 10 6 H 0.000000 7 C 2.804836 0.000000 8 H 3.211875 1.088202 0.000000 9 C 2.356923 1.428824 2.175778 0.000000 10 H 3.070812 2.173387 3.078168 1.088493 0.000000 11 H 2.558595 2.166953 2.474917 1.083886 1.806417 12 C 3.351004 1.367687 2.135823 2.419011 2.760936 13 H 4.047986 2.135813 2.469518 3.407865 3.835370 14 C 3.522043 2.418959 3.407832 2.785770 2.662631 15 H 3.826514 2.760941 3.835351 2.662740 2.119746 16 H 4.323215 3.384194 4.280926 3.864945 3.706155 11 12 13 14 15 11 H 0.000000 12 C 3.384232 0.000000 13 H 4.280928 1.088211 0.000000 14 C 3.865039 1.428749 2.175738 0.000000 15 H 3.706273 2.173398 3.078207 1.088449 0.000000 16 H 4.940605 2.166959 2.475000 1.083850 1.806446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500396 4.0103531 2.5189052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4348145813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916047045575E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.14D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050573191 -0.024353585 0.021317790 2 1 0.002457533 0.001247632 -0.000580542 3 1 0.002533492 0.001260922 -0.001561691 4 6 -0.050436568 0.024596493 0.021351528 5 1 0.002533119 -0.001280802 -0.001565671 6 1 0.002444087 -0.001258496 -0.000575194 7 6 -0.004834415 -0.011833289 -0.007533444 8 1 -0.001972463 0.000931887 0.002427474 9 6 0.054757791 -0.014374515 -0.014774946 10 1 -0.003504441 0.001470675 0.001371033 11 1 0.000996345 -0.000721990 -0.000701414 12 6 -0.004765574 0.011867241 -0.007525129 13 1 -0.001979055 -0.000921954 0.002428671 14 6 0.054847742 0.014101072 -0.014748029 15 1 -0.003511843 -0.001450029 0.001372459 16 1 0.001007442 0.000718738 -0.000702895 ------------------------------------------------------------------- Cartesian Forces: Max 0.054847742 RMS 0.017436173 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 = 0.000018836 at pt 45 Maximum DWI gradient std dev = 0.004532661 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04512 # 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 1.401880 -0.734489 -0.216900 2 1 0 1.367419 -1.227825 -1.184479 3 1 0 2.060335 -1.232802 0.488727 4 6 0 1.405401 0.727451 -0.217170 5 1 0 2.066995 1.222737 0.487734 6 1 0 1.373276 1.220402 -1.185084 7 6 0 -1.240897 0.683766 -0.293211 8 1 0 -1.850174 1.243667 -0.999070 9 6 0 -0.262032 1.388675 0.492314 10 1 0 -0.103283 1.065090 1.520857 11 1 0 -0.213676 2.467877 0.392457 12 6 0 -1.244745 -0.677071 -0.293463 13 1 0 -1.857096 -1.233234 -0.999630 14 6 0 -0.270151 -1.387772 0.492014 15 1 0 -0.109525 -1.065485 1.520623 16 1 0 -0.227362 -2.467106 0.391465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.086181 1.811016 0.000000 4 C 1.461944 2.181796 2.183992 0.000000 5 H 2.183946 3.048107 2.455548 1.086234 0.000000 6 H 2.181695 2.448233 3.048262 1.086687 1.810958 7 C 3.000258 3.354378 3.896511 2.647751 3.441295 8 H 3.885968 4.061472 4.861947 3.387716 4.189897 9 C 2.789160 3.508962 3.502220 1.928968 2.334935 10 H 2.919555 3.839175 3.320669 2.326127 2.408797 11 H 3.638198 4.317962 4.344585 2.454005 2.600175 12 C 2.648355 2.814363 3.441542 3.000296 3.897070 13 H 3.388560 3.229813 4.190641 3.885925 4.862359 14 C 1.930033 2.349010 2.335636 2.790087 3.503859 15 H 2.326562 3.086308 2.408547 2.920539 3.322658 16 H 2.454893 2.561786 2.601255 3.638893 4.346065 6 7 8 9 10 6 H 0.000000 7 C 2.813772 0.000000 8 H 3.228897 1.087632 0.000000 9 C 2.348662 1.439487 2.183449 0.000000 10 H 3.086497 2.174952 3.071409 1.089866 0.000000 11 H 2.561883 2.169879 2.472481 1.084890 1.803687 12 C 3.354015 1.360843 2.133931 2.418776 2.762212 13 H 4.060791 2.133921 2.476911 3.412409 3.835493 14 C 3.509427 2.418718 3.412371 2.776458 2.665125 15 H 3.839899 2.762223 3.835479 2.665254 2.130584 16 H 4.318016 3.379946 4.282166 3.857255 3.710435 11 12 13 14 15 11 H 0.000000 12 C 3.379983 0.000000 13 H 4.282168 1.087642 0.000000 14 C 3.857347 1.439410 2.183410 0.000000 15 H 3.710560 2.174971 3.071453 1.089819 0.000000 16 H 4.935002 2.169890 2.472573 1.084852 1.803725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644909 4.0503448 2.5348831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5673219568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817267571433E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055911413 -0.024593797 0.023942136 2 1 0.002284623 0.001473507 -0.000369044 3 1 0.002363149 0.001488717 -0.001640558 4 6 -0.055761581 0.024856571 0.023975309 5 1 0.002360870 -0.001508360 -0.001644210 6 1 0.002268911 -0.001482953 -0.000363391 7 6 -0.003941948 -0.010018045 -0.007438087 8 1 -0.002215943 0.001090465 0.002844369 9 6 0.059459080 -0.016476842 -0.017617599 10 1 -0.003463534 0.001569131 0.001106586 11 1 0.001276309 -0.000846916 -0.000863441 12 6 -0.003884640 0.010047867 -0.007429341 13 1 -0.002223577 -0.001079383 0.002845815 14 6 0.059574269 0.016186587 -0.017592043 15 1 -0.003473428 -0.001549141 0.001108652 16 1 0.001288853 0.000842592 -0.000865153 ------------------------------------------------------------------- Cartesian Forces: Max 0.059574269 RMS 0.018978343 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 = 0.000014012 at pt 45 Maximum DWI gradient std dev = 0.003305842 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30639 # 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 1.385287 -0.741437 -0.209745 2 1 0 1.374715 -1.222576 -1.185525 3 1 0 2.068052 -1.227523 0.483286 4 6 0 1.388852 0.734476 -0.210005 5 1 0 2.074702 1.217392 0.482281 6 1 0 1.380516 1.215123 -1.186110 7 6 0 -1.241871 0.681140 -0.295293 8 1 0 -1.858078 1.247641 -0.988802 9 6 0 -0.244551 1.383720 0.486891 10 1 0 -0.114735 1.070438 1.524344 11 1 0 -0.208834 2.464835 0.389231 12 6 0 -1.245704 -0.674436 -0.295542 13 1 0 -1.865027 -1.237169 -0.989357 14 6 0 -0.252634 -1.382901 0.486598 15 1 0 -0.121013 -1.070767 1.524118 16 1 0 -0.222476 -2.464080 0.388234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088004 0.000000 3 H 1.087538 1.807117 0.000000 4 C 1.475917 2.186753 2.188927 0.000000 5 H 2.188882 3.037269 2.444924 1.087593 0.000000 6 H 2.186650 2.437706 3.037451 1.088059 1.807049 7 C 2.988813 3.356064 3.899330 2.632646 3.448456 8 H 3.883655 4.073281 4.869084 3.378227 4.199019 9 C 2.767303 3.494535 3.488085 1.890817 2.325214 10 H 2.922331 3.849645 3.336013 2.319830 2.429223 11 H 3.630451 4.310972 4.338959 2.430191 2.603711 12 C 2.633242 2.821191 3.448689 2.988852 3.899887 13 H 3.379066 3.245708 4.199748 3.883620 4.869502 14 C 1.891865 2.338795 2.325884 2.768216 3.489704 15 H 2.320276 3.098776 2.428973 2.923317 3.338003 16 H 2.431045 2.563019 2.604732 3.631119 4.340404 6 7 8 9 10 6 H 0.000000 7 C 2.820569 0.000000 8 H 3.244761 1.087009 0.000000 9 C 2.338418 1.449165 2.190812 0.000000 10 H 3.098914 2.175562 3.063747 1.091470 0.000000 11 H 2.563106 2.171936 2.469927 1.086104 1.800466 12 C 3.355678 1.355581 2.133071 2.418784 2.763270 13 H 4.072591 2.133062 2.484820 3.416769 3.835005 14 C 3.494976 2.418720 3.416725 2.766633 2.667359 15 H 3.850353 2.763287 3.834994 2.667510 2.141215 16 H 4.310995 3.376208 4.283491 3.849128 3.714185 11 12 13 14 15 11 H 0.000000 12 C 3.376246 0.000000 13 H 4.283493 1.087018 0.000000 14 C 3.849217 1.449087 2.190774 0.000000 15 H 3.714319 2.175585 3.063793 1.091421 0.000000 16 H 4.928934 2.171951 2.470029 1.086063 1.800513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809124 4.0931692 2.5515508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7265373164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712818223050E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058767677 -0.023483630 0.025557149 2 1 0.001928254 0.001633262 -0.000111638 3 1 0.002001162 0.001646564 -0.001606192 4 6 -0.058608391 0.023752250 0.025586702 5 1 0.001997342 -0.001664778 -0.001609287 6 1 0.001911451 -0.001640559 -0.000106128 7 6 -0.002730998 -0.007919106 -0.006942882 8 1 -0.002343698 0.001198069 0.003164692 9 6 0.061401156 -0.017858840 -0.019829190 10 1 -0.003187034 0.001578267 0.000748428 11 1 0.001539866 -0.000939295 -0.001012348 12 6 -0.002685926 0.007942792 -0.006933827 13 1 -0.002351960 -0.001186467 0.003166407 14 6 0.061541237 0.017567553 -0.019808352 15 1 -0.003198225 -0.001560098 0.000750624 16 1 0.001553441 0.000934017 -0.001014158 ------------------------------------------------------------------- Cartesian Forces: Max 0.061541237 RMS 0.019695453 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 = 0.000010194 at pt 45 Maximum DWI gradient std dev = 0.002477249 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56766 # 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 1.368467 -0.747829 -0.202379 2 1 0 1.380505 -1.216973 -1.185655 3 1 0 2.074218 -1.221905 0.478187 4 6 0 1.372078 0.740944 -0.202632 5 1 0 2.080854 1.211716 0.477173 6 1 0 1.386250 1.209499 -1.186221 7 6 0 -1.242467 0.679147 -0.297165 8 1 0 -1.866119 1.251834 -0.977778 9 6 0 -0.227134 1.378557 0.481029 10 1 0 -0.124808 1.075627 1.526480 11 1 0 -0.203249 2.461589 0.385589 12 6 0 -1.246288 -0.672437 -0.297412 13 1 0 -1.873097 -1.241321 -0.978327 14 6 0 -0.235174 -1.377819 0.480741 15 1 0 -0.131124 -1.075899 1.526261 16 1 0 -0.216843 -2.460854 0.384586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089528 0.000000 3 H 1.089038 1.802674 0.000000 4 C 1.488777 2.190854 2.193009 0.000000 5 H 2.192966 3.025560 2.433630 1.089093 0.000000 6 H 2.190752 2.426479 3.025770 1.089584 1.802598 7 C 2.976948 3.356288 3.900714 2.616984 3.453649 8 H 3.881036 4.083967 4.874985 3.368647 4.206791 9 C 2.744906 3.478378 3.472554 1.852410 2.314014 10 H 2.922981 3.857157 3.348625 2.311387 2.446326 11 H 3.621652 4.302198 4.331693 2.405885 2.605321 12 C 2.617567 2.825869 3.453872 2.976990 3.901267 13 H 3.369476 3.260292 4.207506 3.881010 4.875407 14 C 1.853430 2.326621 2.314650 2.745799 3.474145 15 H 2.311840 3.107960 2.446081 2.923972 3.350615 16 H 2.406697 2.562112 2.606284 3.622292 4.333099 6 7 8 9 10 6 H 0.000000 7 C 2.825216 0.000000 8 H 3.259316 1.086346 0.000000 9 C 2.326223 1.457965 2.197829 0.000000 10 H 3.108048 2.175325 3.055245 1.093254 0.000000 11 H 2.562191 2.173299 2.467269 1.087492 1.796851 12 C 3.355879 1.351589 2.133051 2.418930 2.764060 13 H 4.083269 2.133043 2.493165 3.420918 3.833904 14 C 3.478792 2.418860 3.420867 2.756388 2.669298 15 H 3.857853 2.764083 3.833896 2.669473 2.151536 16 H 4.302189 3.372876 4.284879 3.840635 3.717404 11 12 13 14 15 11 H 0.000000 12 C 3.372913 0.000000 13 H 4.284881 1.086354 0.000000 14 C 3.840720 1.457888 2.197795 0.000000 15 H 3.717548 2.175352 3.055290 1.093204 0.000000 16 H 4.922462 2.173318 2.467380 1.087449 1.796905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993416 4.1387820 2.5689080 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9126273400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606496587724E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059634656 -0.021615868 0.026328035 2 1 0.001484249 0.001731771 0.000140961 3 1 0.001548857 0.001737477 -0.001488656 4 6 -0.059467731 0.021879244 0.026351379 5 1 0.001544006 -0.001753662 -0.001491070 6 1 0.001467384 -0.001736765 0.000145980 7 6 -0.001448989 -0.006007164 -0.006260994 8 1 -0.002383000 0.001260059 0.003403400 9 6 0.061276381 -0.018539304 -0.021377692 10 1 -0.002777852 0.001529409 0.000373132 11 1 0.001766012 -0.000993914 -0.001143521 12 6 -0.001414133 0.006024160 -0.006251633 13 1 -0.002391499 -0.001248430 0.003405420 14 6 0.061440067 0.018258724 -0.021364387 15 1 -0.002789348 -0.001513649 0.000375024 16 1 0.001780251 0.000987910 -0.001145377 ------------------------------------------------------------------- Cartesian Forces: Max 0.061440067 RMS 0.019788416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0038907086 Current lowest Hessian eigenvalue = 0.0003101192 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007938 at pt 45 Maximum DWI gradient std dev = 0.001968396 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82894 # 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 1.351477 -0.753685 -0.194827 2 1 0 1.384788 -1.211062 -1.184956 3 1 0 2.078837 -1.216015 0.473527 4 6 0 1.355137 0.746873 -0.195075 5 1 0 2.085456 1.205774 0.472505 6 1 0 1.390477 1.203575 -1.185506 7 6 0 -1.242706 0.677641 -0.298846 8 1 0 -1.874260 1.256213 -0.965959 9 6 0 -0.209822 1.373242 0.474762 10 1 0 -0.133472 1.080648 1.527367 11 1 0 -0.196924 2.458187 0.381498 12 6 0 -1.246518 -0.670927 -0.299090 13 1 0 -1.881266 -1.245661 -0.966501 14 6 0 -0.217812 -1.372582 0.474476 15 1 0 -0.139826 -1.080871 1.527155 16 1 0 -0.210469 -2.457472 0.380488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091173 0.000000 3 H 1.090642 1.797858 0.000000 4 C 1.500562 2.194141 2.196292 0.000000 5 H 2.196255 3.013173 2.421798 1.090697 0.000000 6 H 2.194044 2.414644 3.013411 1.091228 1.797777 7 C 2.964675 3.355014 3.900659 2.600837 3.456960 8 H 3.878107 4.093507 4.879652 3.358972 4.213203 9 C 2.722099 3.460646 3.455751 1.813868 2.301380 10 H 2.921610 3.861832 3.358504 2.300906 2.460088 11 H 3.611899 4.291734 4.322883 2.381161 2.605011 12 C 2.601403 2.828476 3.457173 2.964724 3.901208 13 H 3.359784 3.273535 4.213903 3.878092 4.880078 14 C 1.814846 2.312602 2.301979 2.722968 3.457306 15 H 2.301360 3.113991 2.459850 2.922608 3.360493 16 H 2.381923 2.559101 2.605915 3.612509 4.324247 6 7 8 9 10 6 H 0.000000 7 C 2.827795 0.000000 8 H 3.272534 1.085654 0.000000 9 C 2.312192 1.466009 2.204479 0.000000 10 H 3.114034 2.174367 3.045956 1.095180 0.000000 11 H 2.559178 2.174138 2.464516 1.089023 1.792946 12 C 3.354584 1.348573 2.133692 2.419135 2.764568 13 H 4.092802 2.133685 2.501884 3.424853 3.832216 14 C 3.461028 2.419059 3.424797 2.745835 2.670960 15 H 3.862518 2.764595 3.832211 2.671161 2.161528 16 H 4.291693 3.369858 4.286325 3.831874 3.720155 11 12 13 14 15 11 H 0.000000 12 C 3.369897 0.000000 13 H 4.286328 1.085662 0.000000 14 C 3.831954 1.465933 2.204451 0.000000 15 H 3.720312 2.174395 3.045996 1.095130 0.000000 16 H 4.915678 2.174159 2.464636 1.088979 1.793005 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197153 4.1870607 2.5869087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247703378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501254253482E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058780037 -0.019312870 0.026338632 2 1 0.001020472 0.001776317 0.000358684 3 1 0.001075511 0.001767478 -0.001313384 4 6 -0.058606664 0.019561634 0.026353719 5 1 0.001070176 -0.001781470 -0.001315096 6 1 0.001004408 -0.001779174 0.000362911 7 6 -0.000231458 -0.004438053 -0.005504900 8 1 -0.002354385 0.001281481 0.003569233 9 6 0.059459099 -0.018531609 -0.022236933 10 1 -0.002308326 0.001446996 0.000026383 11 1 0.001939212 -0.001007596 -0.001253947 12 6 -0.000203864 0.004448657 -0.005495238 13 1 -0.002362762 -0.001270223 0.003571585 14 6 0.059644185 0.018271081 -0.022233449 15 1 -0.002319330 -0.001433836 0.000027623 16 1 0.001953763 0.001001187 -0.001255823 ------------------------------------------------------------------- Cartesian Forces: Max 0.059644185 RMS 0.019354610 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 = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001661501 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09022 # 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 1.334367 -0.759027 -0.187108 2 1 0 1.387622 -1.204860 -1.183531 3 1 0 2.081970 -1.209897 0.469377 4 6 0 1.338079 0.752285 -0.187353 5 1 0 2.088571 1.199610 0.468350 6 1 0 1.393257 1.197365 -1.184067 7 6 0 -1.242611 0.676498 -0.300359 8 1 0 -1.882500 1.260764 -0.953260 9 6 0 -0.192652 1.367837 0.468120 10 1 0 -0.140761 1.085533 1.527129 11 1 0 -0.189872 2.454683 0.376911 12 6 0 -1.246415 -0.669782 -0.300600 13 1 0 -1.889536 -1.250174 -0.953793 14 6 0 -0.200584 -1.367251 0.467833 15 1 0 -0.147152 -1.085714 1.526919 16 1 0 -0.203366 -2.453991 0.375894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092914 0.000000 3 H 1.092322 1.792833 0.000000 4 C 1.511316 2.196643 2.198824 0.000000 5 H 2.198796 3.000252 2.409516 1.092375 0.000000 6 H 2.196557 2.402232 3.000519 1.092968 1.792749 7 C 2.952011 3.352257 3.899207 2.584274 3.458516 8 H 3.874891 4.101954 4.883144 3.349223 4.218308 9 C 2.699011 3.441509 3.437822 1.775299 2.287417 10 H 2.918392 3.863875 3.365765 2.288552 2.470616 11 H 3.601299 4.279687 4.312652 2.356096 2.602859 12 C 2.584818 2.829139 3.458719 2.952069 3.899749 13 H 3.350012 3.285514 4.218992 3.874890 4.883571 14 C 1.776221 2.296905 2.287972 2.699849 3.439332 15 H 2.288999 3.117093 2.470385 2.919398 3.367749 16 H 2.356799 2.554090 2.603703 3.601876 4.313968 6 7 8 9 10 6 H 0.000000 7 C 2.828434 0.000000 8 H 3.284490 1.084945 0.000000 9 C 2.296495 1.473405 2.210741 0.000000 10 H 3.117097 2.172808 3.035900 1.097218 0.000000 11 H 2.554172 2.174603 2.461664 1.090670 1.788850 12 C 3.351809 1.346286 2.134849 2.419347 2.764814 13 H 4.101244 2.134843 2.510948 3.428591 3.829976 14 C 3.441853 2.419266 3.428529 2.735099 2.672421 15 H 3.864551 2.764845 3.829972 2.672647 2.171257 16 H 4.279613 3.367093 4.287838 3.822956 3.722566 11 12 13 14 15 11 H 0.000000 12 C 3.367134 0.000000 13 H 4.287843 1.084952 0.000000 14 C 3.823030 1.473334 2.210721 0.000000 15 H 3.722735 2.172834 3.035932 1.097170 0.000000 16 H 4.908693 2.174626 2.461791 1.090627 1.788911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419157 4.2378579 2.6054813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616673385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399678622475E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056309207 -0.016729487 0.025613584 2 1 0.000584240 0.001773469 0.000524635 3 1 0.000627699 0.001742700 -0.001100772 4 6 -0.056131094 0.016955401 0.025619011 5 1 0.000622409 -0.001754624 -0.001101810 6 1 0.000569650 -0.001774669 0.000527912 7 6 0.000847134 -0.003216665 -0.004727807 8 1 -0.002272314 0.001265754 0.003664957 9 6 0.056112543 -0.017833519 -0.022373151 10 1 -0.001828582 0.001349460 -0.000265291 11 1 0.002047892 -0.000978065 -0.001341521 12 6 0.000870422 0.003221659 -0.004717932 13 1 -0.002280212 -0.001255193 0.003667658 14 6 0.056315492 0.017600995 -0.022381122 15 1 -0.001838474 -0.001338816 -0.000264945 16 1 0.002062403 0.000971601 -0.001343405 ------------------------------------------------------------------- Cartesian Forces: Max 0.056315492 RMS 0.018427242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001489645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35152 # 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 1.317183 -0.763865 -0.179235 2 1 0 1.389102 -1.198345 -1.181487 3 1 0 2.083710 -1.203567 0.465792 4 6 0 1.320952 0.757191 -0.179480 5 1 0 2.090292 1.193237 0.464762 6 1 0 1.394685 1.190847 -1.182012 7 6 0 -1.242195 0.675622 -0.301722 8 1 0 -1.890890 1.265491 -0.939526 9 6 0 -0.175660 1.362413 0.461124 10 1 0 -0.146756 1.090367 1.525885 11 1 0 -0.182093 2.451143 0.371744 12 6 0 -1.245992 -0.668905 -0.301960 13 1 0 -1.897954 -1.254862 -0.940048 14 6 0 -0.183527 -1.361894 0.460833 15 1 0 -0.153181 -1.090512 1.525676 16 1 0 -0.195533 -2.450474 0.370720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094738 0.000000 3 H 1.094057 1.787745 0.000000 4 C 1.521061 2.198359 2.200624 0.000000 5 H 2.200609 2.986882 2.396813 1.094106 0.000000 6 H 2.198287 2.389198 2.987177 1.094790 1.787663 7 C 2.938970 3.348053 3.896417 2.567356 3.458452 8 H 3.871441 4.109425 4.885550 3.339455 4.222209 9 C 2.675762 3.421130 3.418921 1.736811 2.272262 10 H 2.913543 3.863537 3.370594 2.274520 2.478093 11 H 3.589942 4.266138 4.301117 2.330764 2.598983 12 C 2.567868 2.828002 3.458644 2.939040 3.896951 13 H 3.340213 3.296396 4.222874 3.871457 4.885979 14 C 1.737658 2.279720 2.272763 2.676560 3.420374 15 H 2.274949 3.117530 2.477865 2.914555 3.372569 16 H 2.331396 2.547203 2.599762 3.590482 4.302380 6 7 8 9 10 6 H 0.000000 7 C 2.827279 0.000000 8 H 3.295356 1.084225 0.000000 9 C 2.279324 1.480241 2.216580 0.000000 10 H 3.117506 2.170749 3.025049 1.099345 0.000000 11 H 2.547299 2.174821 2.458696 1.092412 1.784657 12 C 3.347589 1.344533 2.136416 2.419537 2.764847 13 H 4.108712 2.136410 2.520363 3.432158 3.827221 14 C 3.421429 2.419450 3.432090 2.724318 2.673812 15 H 3.864203 2.764881 3.827219 2.674063 2.180888 16 H 4.266027 3.364544 4.289449 3.814010 3.724828 11 12 13 14 15 11 H 0.000000 12 C 3.364589 0.000000 13 H 4.289458 1.084231 0.000000 14 C 3.814077 1.480176 2.216571 0.000000 15 H 3.725012 2.170770 3.025069 1.099300 0.000000 16 H 4.901635 2.174845 2.458829 1.092370 1.784717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657999 4.2910335 2.6245375 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218654390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000144 0.000000 0.000257 Rot= 1.000000 -0.000001 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304288746926E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052212052 -0.013925381 0.024135501 2 1 0.000208797 0.001727285 0.000629617 3 1 0.000237280 0.001667489 -0.000866591 4 6 -0.052032581 0.014120937 0.024130833 5 1 0.000232491 -0.001677663 -0.000867022 6 1 0.000196164 -0.001727435 0.000631864 7 6 0.001739904 -0.002290140 -0.003949782 8 1 -0.002146415 0.001213917 0.003687576 9 6 0.051264908 -0.016422587 -0.021738846 10 1 -0.001373698 0.001250660 -0.000486718 11 1 0.002082541 -0.000903096 -0.001404482 12 6 0.001761506 0.002290623 -0.003939884 13 1 -0.002153474 -0.001204325 0.003690626 14 6 0.051480040 0.016225048 -0.021758939 15 1 -0.001382036 -0.001242265 -0.000487396 16 1 0.002096625 0.000896935 -0.001406358 ------------------------------------------------------------------- Cartesian Forces: Max 0.052212052 RMS 0.016999853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431754 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61281 # 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 1.299969 -0.768188 -0.171212 2 1 0 1.389344 -1.191445 -1.178922 3 1 0 2.084158 -1.197002 0.462827 4 6 0 1.303799 0.761576 -0.171460 5 1 0 2.090723 1.186633 0.461796 6 1 0 1.394880 1.183947 -1.179440 7 6 0 -1.241463 0.674939 -0.302951 8 1 0 -1.899545 1.270417 -0.924485 9 6 0 -0.158892 1.357055 0.453780 10 1 0 -0.151572 1.095303 1.523745 11 1 0 -0.173552 2.447644 0.365846 12 6 0 -1.245253 -0.668223 -0.303186 13 1 0 -1.906637 -1.259751 -0.924994 14 6 0 -0.166682 -1.356598 0.453480 15 1 0 -0.158028 -1.095417 1.523532 16 1 0 -0.186935 -2.447000 0.364814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096638 0.000000 3 H 1.095828 1.782733 0.000000 4 C 1.529769 2.199225 2.201660 0.000000 5 H 2.201662 2.973070 2.383644 1.095872 0.000000 6 H 2.199174 2.375399 2.973393 1.096684 1.782655 7 C 2.925551 3.342433 3.892343 2.550129 3.456896 8 H 3.867845 4.116102 4.886991 3.329772 4.225049 9 C 2.652461 3.399647 3.399200 1.698525 2.256075 10 H 2.907310 3.861094 3.373232 2.259026 2.482732 11 H 3.577887 4.251109 4.288369 2.305231 2.593510 12 C 2.550601 2.825204 3.457074 2.925636 3.892868 13 H 3.330487 3.306454 4.225687 3.867878 4.887419 14 C 1.699274 2.261245 2.256510 2.653210 3.400583 15 H 2.259422 3.115580 2.482501 2.908326 3.375191 16 H 2.305779 2.538542 2.594217 3.578385 4.289571 6 7 8 9 10 6 H 0.000000 7 C 2.824469 0.000000 8 H 3.305407 1.083500 0.000000 9 C 2.260880 1.486568 2.221935 0.000000 10 H 3.115538 2.168268 3.013288 1.101541 0.000000 11 H 2.538664 2.174904 2.455580 1.094227 1.780461 12 C 3.341954 1.343167 2.138326 2.419695 2.764749 13 H 4.115388 2.138322 2.530178 3.435594 3.823984 14 C 3.399893 2.419604 3.435522 2.713663 2.675352 15 H 3.861746 2.764784 3.823983 2.675628 2.190729 16 H 4.250957 3.362208 4.291214 3.805198 3.727235 11 12 13 14 15 11 H 0.000000 12 C 3.362257 0.000000 13 H 4.291228 1.083504 0.000000 14 C 3.805257 1.486512 2.221939 0.000000 15 H 3.727434 2.168283 3.013290 1.101499 0.000000 16 H 4.894663 2.174927 2.455716 1.094189 1.780516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912133 4.3464743 2.6439709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9039154705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000179 0.000000 0.000292 Rot= 1.000000 -0.000001 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217713544193E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046395689 -0.010912665 0.021857125 2 1 -0.000081450 0.001637760 0.000668818 3 1 -0.000072915 0.001543038 -0.000622897 4 6 -0.046221233 0.011071152 0.021843345 5 1 -0.000076857 -0.001551889 -0.000622809 6 1 -0.000091829 -0.001637549 0.000670059 7 6 0.002406086 -0.001591814 -0.003171186 8 1 -0.001982051 0.001123562 0.003627438 9 6 0.044860699 -0.014256687 -0.020272437 10 1 -0.000968869 0.001161273 -0.000628806 11 1 0.002033547 -0.000780162 -0.001440846 12 6 0.002428125 0.001589168 -0.003161574 13 1 -0.001987888 -0.001115176 0.003630799 14 6 0.045078971 0.014100089 -0.020303847 15 1 -0.000975394 -0.001154740 -0.000630511 16 1 0.002046746 0.000774641 -0.001442670 ------------------------------------------------------------------- Cartesian Forces: Max 0.046395689 RMS 0.015041467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509601 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87411 # 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 1.282784 -0.771936 -0.163028 2 1 0 1.388478 -1.184019 -1.175925 3 1 0 2.083412 -1.190138 0.460566 4 6 0 1.286682 0.765379 -0.163283 5 1 0 2.089961 1.179728 0.459537 6 1 0 1.393970 1.176521 -1.176438 7 6 0 -1.240401 0.674396 -0.304053 8 1 0 -1.908701 1.275594 -0.907661 9 6 0 -0.142415 1.351893 0.446062 10 1 0 -0.155357 1.100622 1.520784 11 1 0 -0.164147 2.444305 0.358928 12 6 0 -1.244182 -0.667681 -0.304284 13 1 0 -1.915818 -1.264890 -0.908154 14 6 0 -0.150120 -1.351490 0.445747 15 1 0 -0.161840 -1.100708 1.520562 16 1 0 -0.177470 -2.443684 0.357888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098610 0.000000 3 H 1.097619 1.777941 0.000000 4 C 1.537320 2.199081 2.201820 0.000000 5 H 2.201843 2.958735 2.369875 1.097655 0.000000 6 H 2.199056 2.360547 2.959085 1.098650 1.777871 7 C 2.911739 3.335397 3.887012 2.532636 3.453946 8 H 3.864250 4.122262 4.887621 3.320375 4.227022 9 C 2.629227 3.377177 3.378822 1.660608 2.239046 10 H 2.899991 3.856845 3.373978 2.242308 2.484745 11 H 3.565144 4.234519 4.274462 2.279561 2.586557 12 C 2.533057 2.820862 3.454104 2.911840 3.887525 13 H 3.321034 3.316114 4.227625 3.864301 4.888046 14 C 1.661235 2.241684 2.239401 2.629914 3.380120 15 H 2.242655 3.111506 2.484501 2.901005 3.375910 16 H 2.280008 2.528148 2.587181 3.565592 4.275592 6 7 8 9 10 6 H 0.000000 7 C 2.820124 0.000000 8 H 3.315070 1.082777 0.000000 9 C 2.241370 1.492397 2.226691 0.000000 10 H 3.111460 2.165415 3.000363 1.103781 0.000000 11 H 2.528310 2.174959 2.452265 1.096096 1.776364 12 C 3.334903 1.342082 2.140553 2.419832 2.764653 13 H 4.121548 2.140550 2.540493 3.438954 3.820289 14 C 3.377357 2.419737 3.438879 2.703394 2.677421 15 H 3.857477 2.764690 3.820288 2.677720 2.201340 16 H 4.234320 3.360121 4.293228 3.796763 3.730271 11 12 13 14 15 11 H 0.000000 12 C 3.360176 0.000000 13 H 4.293247 1.082780 0.000000 14 C 3.796813 1.492352 2.226710 0.000000 15 H 3.730485 2.165419 3.000342 1.103747 0.000000 16 H 4.888007 2.174979 2.452401 1.096064 1.776412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179761 4.4040985 2.6636310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2062881312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000216 0.000000 0.000339 Rot= 1.000000 -0.000001 -0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142790639625E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038715562 -0.007696709 0.018713589 2 1 -0.000266390 0.001498845 0.000640184 3 1 -0.000284949 0.001365752 -0.000379251 4 6 -0.038557010 0.007812651 0.018693742 5 1 -0.000287861 -0.001373725 -0.000378747 6 1 -0.000274413 -0.001498975 0.000640581 7 6 0.002793602 -0.001058597 -0.002377394 8 1 -0.001779892 0.000987062 0.003465098 9 6 0.036806966 -0.011281312 -0.017903653 10 1 -0.000633160 0.001090039 -0.000685700 11 1 0.001888476 -0.000606596 -0.001447644 12 6 0.002817595 0.001054532 -0.002368535 13 1 -0.001784091 -0.000980083 0.003468673 14 6 0.037014323 0.011170020 -0.017943346 15 1 -0.000637827 -0.001084906 -0.000688276 16 1 0.001900192 0.000602003 -0.001449321 ------------------------------------------------------------------- Cartesian Forces: Max 0.038715562 RMS 0.012510221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814181 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13539 # 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 1.265739 -0.774958 -0.154646 2 1 0 1.386667 -1.175801 -1.172564 3 1 0 2.081550 -1.182845 0.459180 4 6 0 1.269710 0.768447 -0.154912 5 1 0 2.088086 1.172389 0.458154 6 1 0 1.392119 1.168299 -1.173076 7 6 0 -1.238970 0.673954 -0.305011 8 1 0 -1.918831 1.281095 -0.888153 9 6 0 -0.126367 1.347171 0.437881 10 1 0 -0.158314 1.106895 1.517030 11 1 0 -0.153651 2.441332 0.350378 12 6 0 -1.242737 -0.667242 -0.305238 13 1 0 -1.925968 -1.270353 -0.888625 14 6 0 -0.133974 -1.346812 0.437545 15 1 0 -0.164819 -1.106954 1.516792 16 1 0 -0.166911 -2.440736 0.349329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100662 0.000000 3 H 1.099410 1.773556 0.000000 4 C 1.543409 2.197589 2.200848 0.000000 5 H 2.200894 2.943676 2.355243 1.099435 0.000000 6 H 2.197594 2.344107 2.944054 1.100692 1.773499 7 C 2.897503 3.326892 3.880405 2.514942 3.449660 8 H 3.860942 4.128383 4.887674 3.311683 4.228444 9 C 2.606239 3.353833 3.358025 1.623378 2.221432 10 H 2.892023 3.851179 3.373269 2.224677 2.484314 11 H 3.551653 4.216110 4.259416 2.253846 2.578220 12 C 2.515300 2.815076 3.449792 2.897618 3.880900 13 H 3.312271 3.326126 4.229000 3.861010 4.888091 14 C 1.623855 2.221271 2.221688 2.606847 3.359218 15 H 2.224955 3.105557 2.484044 2.893025 3.375158 16 H 2.254173 2.515914 2.578746 3.552040 4.260460 6 7 8 9 10 6 H 0.000000 7 C 2.814345 0.000000 8 H 3.325100 1.082075 0.000000 9 C 2.221030 1.497663 2.230619 0.000000 10 H 3.105524 2.162195 2.985745 1.106036 0.000000 11 H 2.516134 2.175104 2.448667 1.097993 1.772518 12 C 3.326382 1.341201 2.143107 2.419993 2.764813 13 H 4.127668 2.143106 2.551458 3.442328 3.816161 14 C 3.353930 2.419897 3.442251 2.693995 2.680776 15 H 3.851781 2.764851 3.816163 2.681093 2.213858 16 H 4.215854 3.358387 4.295650 3.789159 3.734873 11 12 13 14 15 11 H 0.000000 12 C 3.358448 0.000000 13 H 4.295678 1.082076 0.000000 14 C 3.789199 1.497631 2.230654 0.000000 15 H 3.735101 2.162186 2.985696 1.106010 0.000000 16 H 4.882086 2.175119 2.448798 1.097968 1.772554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457961 4.4638152 2.6832291 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5266243740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825613824571E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029031932 -0.004337744 0.014645971 2 1 -0.000325386 0.001294729 0.000544875 3 1 -0.000382882 0.001124725 -0.000144712 4 6 -0.028906084 0.004407833 0.014625887 5 1 -0.000384806 -0.001132142 -0.000143877 6 1 -0.000331159 -0.001295820 0.000544758 7 6 0.002815134 -0.000635387 -0.001535901 8 1 -0.001532732 0.000787619 0.003163495 9 6 0.027049772 -0.007454383 -0.014573179 10 1 -0.000382086 0.001044806 -0.000653944 11 1 0.001627863 -0.000381214 -0.001419366 12 6 0.002841662 0.000632068 -0.001528478 13 1 -0.001534824 -0.000782187 0.003167078 14 6 0.027225306 0.007389923 -0.014614889 15 1 -0.000385124 -0.001040564 -0.000657000 16 1 0.001637277 0.000377740 -0.001420718 ------------------------------------------------------------------- Cartesian Forces: Max 0.029031932 RMS 0.009378211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002626692 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39662 # 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 1.249172 -0.776891 -0.145980 2 1 0 1.384250 -1.166297 -1.168866 3 1 0 2.078624 -1.174916 0.459123 4 6 0 1.253215 0.770413 -0.146258 5 1 0 2.085148 1.164399 0.458106 6 1 0 1.389663 1.158779 -1.169378 7 6 0 -1.237095 0.673593 -0.305718 8 1 0 -1.931047 1.286972 -0.864058 9 6 0 -0.111102 1.343496 0.428984 10 1 0 -0.160796 1.115567 1.512392 11 1 0 -0.141603 2.439231 0.338661 12 6 0 -1.240842 -0.666882 -0.305941 13 1 0 -1.938194 -1.276188 -0.864502 14 6 0 -0.118603 -1.343166 0.428620 15 1 0 -0.167322 -1.115592 1.512131 16 1 0 -0.154797 -2.438657 0.337603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102804 0.000000 3 H 1.101165 1.769909 0.000000 4 C 1.547310 2.194024 2.198202 0.000000 5 H 2.198268 2.927531 2.339324 1.101178 0.000000 6 H 2.194060 2.325082 2.927937 1.102824 1.769868 7 C 2.882871 3.316876 3.872462 2.497288 3.444069 8 H 3.858621 4.135532 4.887654 3.304784 4.230007 9 C 2.583984 3.329904 3.337395 1.587668 2.203733 10 H 2.884374 3.844895 3.372046 2.206736 2.481566 11 H 3.537312 4.195318 4.243345 2.228367 2.568635 12 C 2.497571 2.808054 3.444166 2.882992 3.872928 13 H 3.305280 3.338166 4.230493 3.858698 4.888051 14 C 1.587968 2.200412 2.203870 2.584490 3.338453 15 H 2.206923 3.098014 2.481253 2.885341 3.373862 16 H 2.228553 2.501403 2.569042 3.537619 4.244276 6 7 8 9 10 6 H 0.000000 7 C 2.807342 0.000000 8 H 3.337180 1.081456 0.000000 9 C 2.200268 1.502137 2.233238 0.000000 10 H 3.098013 2.158538 2.968279 1.108239 0.000000 11 H 2.501702 2.175501 2.444656 1.099875 1.769209 12 C 3.316342 1.340480 2.146025 2.420340 2.765856 13 H 4.134810 2.146026 2.563170 3.445884 3.811727 14 C 3.329894 2.420247 3.445808 2.686672 2.687324 15 H 3.845446 2.765895 3.811734 2.687653 2.231169 16 H 4.194984 3.357280 4.298763 3.783508 3.743351 11 12 13 14 15 11 H 0.000000 12 C 3.357346 0.000000 13 H 4.298800 1.081455 0.000000 14 C 3.783537 1.502119 2.233286 0.000000 15 H 3.743589 2.158512 2.968193 1.108224 0.000000 16 H 4.877906 2.175507 2.444769 1.099861 1.769230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738180 4.5251928 2.7019178 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8576569427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000334 0.000000 0.000500 Rot= 1.000000 -0.000001 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400021937349E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017404352 -0.001112071 0.009682555 2 1 -0.000230972 0.000991892 0.000392633 3 1 -0.000351847 0.000797798 0.000068179 4 6 -0.017333161 0.001137037 0.009671122 5 1 -0.000353165 -0.000804559 0.000069280 6 1 -0.000234822 -0.000994294 0.000392565 7 6 0.002296252 -0.000274588 -0.000582507 8 1 -0.001213067 0.000489912 0.002648653 9 6 0.015806382 -0.002844769 -0.010309887 10 1 -0.000227465 0.001032036 -0.000536376 11 1 0.001218125 -0.000112035 -0.001343704 12 6 0.002324160 0.000274952 -0.000577513 13 1 -0.001212570 -0.000486100 0.002651793 14 6 0.015921943 0.002823227 -0.010343182 15 1 -0.000229514 -0.001028212 -0.000539227 16 1 0.001224072 0.000109772 -0.001344384 ------------------------------------------------------------------- Cartesian Forces: Max 0.017404352 RMS 0.005715786 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 = 0.000008738 at pt 19 Maximum DWI gradient std dev = 0.005016720 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65757 # 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 1.234779 -0.776876 -0.136923 2 1 0 1.382888 -1.154841 -1.164645 3 1 0 2.074766 -1.166391 0.462030 4 6 0 1.238874 0.770403 -0.137206 5 1 0 2.081273 1.155781 0.461033 6 1 0 1.388256 1.147277 -1.165152 7 6 0 -1.234863 0.673325 -0.305539 8 1 0 -1.948405 1.292586 -0.831182 9 6 0 -0.098077 1.343065 0.418581 10 1 0 -0.163739 1.131715 1.506441 11 1 0 -0.127462 2.439765 0.318678 12 6 0 -1.238576 -0.666608 -0.305757 13 1 0 -1.955534 -1.281746 -0.831591 14 6 0 -0.105478 -1.342742 0.418185 15 1 0 -0.170295 -1.131681 1.506147 16 1 0 -0.140602 -2.439211 0.317620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104992 0.000000 3 H 1.102745 1.767739 0.000000 4 C 1.547284 2.186992 2.192937 0.000000 5 H 2.193004 2.910249 2.322182 1.102744 0.000000 6 H 2.187047 2.302125 2.910684 1.104998 1.767717 7 C 2.868910 3.306490 3.863595 2.481357 3.437610 8 H 3.859706 4.147122 4.889262 3.303487 4.234011 9 C 2.565003 3.307477 3.319715 1.557010 2.187795 10 H 2.880836 3.841236 3.373869 2.190763 2.476598 11 H 3.522790 4.171643 4.227851 2.204875 2.558787 12 C 2.481562 2.801452 3.437661 2.869000 3.863996 13 H 3.303870 3.357394 4.234392 3.859757 4.889604 14 C 1.557126 2.180801 2.187804 2.565370 3.320593 15 H 2.190845 3.089668 2.476224 2.881716 3.375545 16 H 2.204913 2.483493 2.559058 3.522987 4.228624 6 7 8 9 10 6 H 0.000000 7 C 2.800772 0.000000 8 H 3.356481 1.081170 0.000000 9 C 2.180764 1.505053 2.233421 0.000000 10 H 3.089715 2.154228 2.945402 1.110144 0.000000 11 H 2.483884 2.176303 2.440088 1.101632 1.767227 12 C 3.305901 1.339938 2.149040 2.421609 2.770072 13 H 4.146366 2.149046 2.574342 3.450030 3.808111 14 C 3.307325 2.421531 3.449965 2.685818 2.703818 15 H 3.841689 2.770118 3.808130 2.704142 2.263405 16 H 4.171201 3.357620 4.302814 3.783862 3.763687 11 12 13 14 15 11 H 0.000000 12 C 3.357684 0.000000 13 H 4.302861 1.081168 0.000000 14 C 3.783880 1.505045 2.233465 0.000000 15 H 3.763926 2.154185 2.945270 1.110139 0.000000 16 H 4.878994 2.176296 2.440161 1.101631 1.767233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973657 4.5841162 2.7155651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1562331411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000474 -0.000001 0.000619 Rot= 1.000000 -0.000001 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165391105912E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005262599 0.000919268 0.004419046 2 1 0.000045988 0.000538843 0.000228019 3 1 -0.000193242 0.000365827 0.000233941 4 6 -0.005258154 -0.000929718 0.004424166 5 1 -0.000194677 -0.000370674 0.000235339 6 1 0.000043612 -0.000542088 0.000228658 7 6 0.000893397 0.000049971 0.000584618 8 1 -0.000732429 0.000038625 0.001784303 9 6 0.004754050 0.001789686 -0.005686601 10 1 -0.000157339 0.001038481 -0.000373859 11 1 0.000622647 0.000131826 -0.001187732 12 6 0.000917210 -0.000042241 0.000585867 13 1 -0.000729168 -0.000036445 0.001786032 14 6 0.004786451 -0.001783548 -0.005699152 15 1 -0.000159652 -0.001034904 -0.000375484 16 1 0.000623906 -0.000132910 -0.001187161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699152 RMS 0.002188519 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 = 0.000006306 at pt 33 Maximum DWI gradient std dev = 0.014485178 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91550 # 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 1.230013 -0.775157 -0.128972 2 1 0 1.390384 -1.145371 -1.159163 3 1 0 2.071346 -1.160854 0.472022 4 6 0 1.234089 0.768634 -0.129232 5 1 0 2.077810 1.150140 0.471079 6 1 0 1.395702 1.137704 -1.159642 7 6 0 -1.234641 0.673211 -0.301782 8 1 0 -1.971231 1.292911 -0.794627 9 6 0 -0.092567 1.351163 0.406224 10 1 0 -0.167862 1.165473 1.498850 11 1 0 -0.116387 2.446775 0.281855 12 6 0 -1.238300 -0.666465 -0.302001 13 1 0 -1.978272 -1.281979 -0.795024 14 6 0 -0.099943 -1.350818 0.405815 15 1 0 -0.174514 -1.165335 1.498526 16 1 0 -0.129548 -2.446224 0.280838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106377 0.000000 3 H 1.103538 1.767685 0.000000 4 C 1.543797 2.179129 2.187562 0.000000 5 H 2.187599 2.898209 2.311003 1.103533 0.000000 6 H 2.179168 2.283081 2.898653 1.106380 1.767676 7 C 2.863939 3.306524 3.859030 2.476591 3.434691 8 H 3.868846 4.168761 4.895691 3.315372 4.244659 9 C 2.560642 3.298827 3.316183 1.544690 2.180630 10 H 2.893078 3.851385 3.388247 2.184856 2.469734 11 H 3.516023 4.153361 4.223426 2.192928 2.555693 12 C 2.476756 2.806075 3.434717 2.863924 3.859312 13 H 3.315658 3.391033 4.244936 3.868793 4.895919 14 C 1.544722 2.170816 2.180588 2.560858 3.316875 15 H 2.184876 3.084253 2.469335 2.893785 3.389695 16 H 2.192900 2.464957 2.555907 3.516102 4.224033 6 7 8 9 10 6 H 0.000000 7 C 2.805420 0.000000 8 H 3.390216 1.081430 0.000000 9 C 2.170816 1.505066 2.230430 0.000000 10 H 3.084329 2.150027 2.920346 1.110848 0.000000 11 H 2.465358 2.176386 2.435295 1.102906 1.767898 12 C 3.305834 1.339681 2.149192 2.425924 2.782966 13 H 4.167915 2.149196 2.574900 3.454319 3.811754 14 C 3.298538 2.425886 3.454285 2.701991 2.744277 15 H 3.851678 2.783025 3.811787 2.744558 2.330817 16 H 4.152819 3.360290 4.304597 3.799636 3.811742 11 12 13 14 15 11 H 0.000000 12 C 3.360334 0.000000 13 H 4.304637 1.081429 0.000000 14 C 3.799652 1.505057 2.230442 0.000000 15 H 3.811956 2.149979 2.920193 1.110847 0.000000 16 H 4.893017 2.176367 2.435308 1.102910 1.767898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963459 4.6134562 2.7083396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163785068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000491 0.000000 0.000343 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586749251653E-03 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134042 0.000297710 0.001839068 2 1 0.000302181 0.000148386 0.000177472 3 1 -0.000075279 0.000069421 0.000303471 4 6 0.000123349 -0.000314766 0.001848350 5 1 -0.000076582 -0.000071170 0.000304988 6 1 0.000301270 -0.000150991 0.000178354 7 6 -0.000625676 0.000152750 0.001531967 8 1 -0.000261218 -0.000239515 0.000835449 9 6 0.000441626 0.003141894 -0.003415179 10 1 -0.000067081 0.000934082 -0.000337047 11 1 0.000155036 0.000054765 -0.000940963 12 6 -0.000613266 -0.000141075 0.001530510 13 1 -0.000258067 0.000240283 0.000835131 14 6 0.000435646 -0.003134924 -0.003415015 15 1 -0.000070387 -0.000931473 -0.000337025 16 1 0.000154408 -0.000055378 -0.000939531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415179 RMS 0.001135327 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 = 0.000000300 at pt 82 Maximum DWI gradient std dev = 0.029661837 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16586 # 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 1.231831 -0.774683 -0.122848 2 1 0 1.406150 -1.141485 -1.152443 3 1 0 2.068346 -1.158727 0.486570 4 6 0 1.235883 0.768104 -0.123080 5 1 0 2.074770 1.147963 0.485694 6 1 0 1.411452 1.133709 -1.152891 7 6 0 -1.237466 0.673112 -0.295171 8 1 0 -1.988830 1.289006 -0.770525 9 6 0 -0.091334 1.361977 0.393782 10 1 0 -0.169937 1.203901 1.490495 11 1 0 -0.111987 2.454757 0.241142 12 6 0 -1.241088 -0.666330 -0.295397 13 1 0 -1.995782 -1.277990 -0.770944 14 6 0 -0.098738 -1.361614 0.393378 15 1 0 -0.176737 -1.203675 1.490155 16 1 0 -0.125204 -2.454195 0.240186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106795 0.000000 3 H 1.103920 1.767814 0.000000 4 C 1.542793 2.176030 2.185715 0.000000 5 H 2.185735 2.893461 2.306700 1.103916 0.000000 6 H 2.176054 2.275200 2.893892 1.106798 1.767810 7 C 2.867618 3.319093 3.859424 2.481148 3.436007 8 H 3.879556 4.192736 4.902282 3.330060 4.255681 9 C 2.565734 3.301604 3.320659 1.543158 2.178591 10 H 2.912495 3.869109 3.405847 2.184004 2.459972 11 H 3.516763 4.144849 4.227453 2.189568 2.559184 12 C 2.481298 2.822794 3.436027 2.867522 3.859621 13 H 3.330290 3.425976 4.255902 3.879418 4.902426 14 C 1.543175 2.168572 2.178555 2.565860 3.321240 15 H 2.184005 3.081025 2.459594 2.913063 3.407115 16 H 2.189542 2.451054 2.559415 3.516778 4.227966 6 7 8 9 10 6 H 0.000000 7 C 2.822162 0.000000 8 H 3.425236 1.081589 0.000000 9 C 2.168564 1.504264 2.227426 0.000000 10 H 3.081105 2.147082 2.903072 1.110831 0.000000 11 H 2.451400 2.174533 2.430018 1.103583 1.768864 12 C 3.318344 1.339447 2.146673 2.431240 2.799025 13 H 4.191828 2.146672 2.567006 3.457301 3.821989 14 C 3.301251 2.431236 3.457297 2.723600 2.791165 15 H 3.869289 2.799083 3.822017 2.791397 2.407586 16 H 4.144277 3.362110 4.301882 3.819411 3.866127 11 12 13 14 15 11 H 0.000000 12 C 3.362132 0.000000 13 H 4.301907 1.081589 0.000000 14 C 3.819429 1.504259 2.227423 0.000000 15 H 3.866310 2.147039 2.902931 1.110832 0.000000 16 H 4.908970 2.174513 2.430000 1.103586 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809602 4.6164666 2.6886833 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093104615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000105 0.000000 -0.000153 Rot= 1.000000 0.000001 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138958973167E-03 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516702 -0.000007219 0.001318923 2 1 0.000315452 0.000063819 0.000180247 3 1 -0.000086824 0.000042284 0.000275052 4 6 0.000513544 -0.000002981 0.001324655 5 1 -0.000087644 -0.000042906 0.000276167 6 1 0.000315418 -0.000065744 0.000180920 7 6 -0.000773028 0.000067271 0.001578315 8 1 -0.000217939 -0.000129067 0.000457093 9 6 0.000196162 0.002409780 -0.002749391 10 1 -0.000012142 0.000742435 -0.000326976 11 1 0.000065533 -0.000062200 -0.000737137 12 6 -0.000767208 -0.000059763 0.001576828 13 1 -0.000216508 0.000129806 0.000456476 14 6 0.000188239 -0.002406205 -0.002748537 15 1 -0.000015394 -0.000740875 -0.000326565 16 1 0.000065639 0.000061565 -0.000736070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749391 RMS 0.000917256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025182901 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42649 # 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 1.234587 -0.774509 -0.116829 2 1 0 1.424787 -1.138961 -1.144683 3 1 0 2.064669 -1.156697 0.503151 4 6 0 1.238631 0.767889 -0.117038 5 1 0 2.071068 1.145905 0.502337 6 1 0 1.430103 1.131083 -1.145105 7 6 0 -1.241294 0.672974 -0.287723 8 1 0 -2.005092 1.285155 -0.748983 9 6 0 -0.090330 1.372253 0.380736 10 1 0 -0.170884 1.242476 1.481038 11 1 0 -0.108707 2.461268 0.199515 12 6 0 -1.244895 -0.666164 -0.287954 13 1 0 -2.011981 -1.274062 -0.749423 14 6 0 -0.097772 -1.371879 0.380337 15 1 0 -0.177858 -1.242187 1.480686 16 1 0 -0.121965 -2.460698 0.198610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107017 0.000000 3 H 1.104301 1.767801 0.000000 4 C 1.542404 2.174118 2.184263 0.000000 5 H 2.184275 2.889804 2.302611 1.104297 0.000000 6 H 2.174134 2.270050 2.890218 1.107020 1.767802 7 C 2.873047 3.335489 3.860385 2.487604 3.437965 8 H 3.890675 4.218647 4.908506 3.344945 4.266178 9 C 2.571296 3.305855 3.324845 1.542456 2.176617 10 H 2.932023 3.887393 3.421987 2.183074 2.448169 11 H 3.517778 4.137647 4.231481 2.187020 2.563845 12 C 2.487740 2.843365 3.437977 2.872912 3.860540 13 H 3.345135 3.462060 4.266356 3.890496 4.908608 14 C 1.542467 2.167516 2.176588 2.571373 3.325355 15 H 2.183066 3.077612 2.447818 2.932503 3.423130 16 H 2.187000 2.438006 2.564086 3.517760 4.231930 6 7 8 9 10 6 H 0.000000 7 C 2.842768 0.000000 8 H 3.461389 1.082087 0.000000 9 C 2.167503 1.503511 2.224896 0.000000 10 H 3.077693 2.144441 2.887756 1.110854 0.000000 11 H 2.438305 2.172130 2.424699 1.104144 1.769639 12 C 3.334729 1.339144 2.144316 2.436249 2.815270 13 H 4.217728 2.144313 2.559226 3.460200 3.833740 14 C 3.305479 2.436262 3.460211 2.744142 2.837559 15 H 3.887509 2.815318 3.833753 2.837754 2.484673 16 H 4.137074 3.362934 4.298315 3.837406 3.919250 11 12 13 14 15 11 H 0.000000 12 C 3.362943 0.000000 13 H 4.298328 1.082088 0.000000 14 C 3.837425 1.503509 2.224887 0.000000 15 H 3.919409 2.144402 2.887631 1.110857 0.000000 16 H 4.921984 2.172111 2.424671 1.104146 1.769636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664616 4.6144272 2.6679209 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856053079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716264327991E-03 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454761 -0.000029935 0.001006618 2 1 0.000255670 0.000045679 0.000170977 3 1 -0.000090808 0.000038074 0.000213351 4 6 0.000454716 0.000024796 0.001010142 5 1 -0.000091346 -0.000038245 0.000214075 6 1 0.000255897 -0.000047024 0.000171539 7 6 -0.000645393 0.000062172 0.001280078 8 1 -0.000156460 -0.000088023 0.000344721 9 6 0.000139566 0.001726910 -0.002147894 10 1 0.000001433 0.000566772 -0.000315150 11 1 0.000044838 -0.000124505 -0.000555442 12 6 -0.000643423 -0.000058038 0.001279358 13 1 -0.000155763 0.000088529 0.000344397 14 6 0.000132172 -0.001725176 -0.002147196 15 1 -0.000001312 -0.000565908 -0.000314759 16 1 0.000045452 0.000123922 -0.000554815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147894 RMS 0.000705318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033029376 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68777 # 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 1.237531 -0.774325 -0.110779 2 1 0 1.444175 -1.136776 -1.136347 3 1 0 2.060527 -1.154659 0.520344 4 6 0 1.241577 0.767678 -0.110969 5 1 0 2.066912 1.143853 0.519587 6 1 0 1.449516 1.128804 -1.136746 7 6 0 -1.245367 0.672823 -0.280095 8 1 0 -2.021012 1.281636 -0.727080 9 6 0 -0.089327 1.381854 0.367429 10 1 0 -0.171563 1.280576 1.470664 11 1 0 -0.105591 2.466337 0.157859 12 6 0 -1.248958 -0.665992 -0.280328 13 1 0 -2.027863 -1.270472 -0.727529 14 6 0 -0.096811 -1.381474 0.367036 15 1 0 -0.178722 -1.280244 1.470302 16 1 0 -0.118876 -2.465765 0.156991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107186 0.000000 3 H 1.104669 1.767720 0.000000 4 C 1.542008 2.172415 2.182800 0.000000 5 H 2.182807 2.886380 2.298521 1.104666 0.000000 6 H 2.172428 2.265586 2.886777 1.107189 1.767723 7 C 2.878835 3.352828 3.861260 2.494493 3.439848 8 H 3.901910 4.245437 4.914322 3.359797 4.276013 9 C 2.576498 3.310055 3.328537 1.541876 2.174664 10 H 2.951123 3.905215 3.437398 2.182107 2.435983 11 H 3.518243 4.130274 4.234983 2.184623 2.568965 12 C 2.494616 2.864851 3.439849 2.878691 3.861399 13 H 3.359961 3.498578 4.276159 3.901722 4.914412 14 C 1.541884 2.166720 2.174640 2.576553 3.329002 15 H 2.182096 3.073922 2.435658 2.951551 3.438456 16 H 2.184607 2.425297 2.569206 3.518208 4.235386 6 7 8 9 10 6 H 0.000000 7 C 2.864291 0.000000 8 H 3.497963 1.082623 0.000000 9 C 2.166706 1.502811 2.222476 0.000000 10 H 3.074007 2.141862 2.872375 1.110922 0.000000 11 H 2.425563 2.169697 2.419808 1.104666 1.770265 12 C 3.352090 1.338821 2.142175 2.440904 2.831233 13 H 4.244543 2.142170 2.552117 3.462902 3.845224 14 C 3.309680 2.440921 3.462917 2.763339 2.882723 15 H 3.905300 2.831270 3.845224 2.882896 2.560829 16 H 4.129713 3.363148 4.294499 3.853483 3.970338 11 12 13 14 15 11 H 0.000000 12 C 3.363151 0.000000 13 H 4.294506 1.082625 0.000000 14 C 3.853503 1.502810 2.222466 0.000000 15 H 3.970482 2.141825 2.872260 1.110925 0.000000 16 H 4.932120 2.169681 2.419780 1.104668 1.770262 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537005 4.6108750 2.6477506 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650286521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000072 0.000000 -0.000202 Rot= 1.000000 0.000001 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115169911709E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329818 -0.000040250 0.000742581 2 1 0.000185043 0.000035931 0.000150173 3 1 -0.000084514 0.000031117 0.000149308 4 6 0.000330758 0.000037797 0.000744756 5 1 -0.000084903 -0.000031068 0.000149752 6 1 0.000185266 -0.000036841 0.000150640 7 6 -0.000468162 0.000069354 0.000958292 8 1 -0.000090876 -0.000069740 0.000268439 9 6 0.000094160 0.001209041 -0.001581833 10 1 0.000006475 0.000418126 -0.000294021 11 1 0.000030970 -0.000161019 -0.000395002 12 6 -0.000468035 -0.000067084 0.000958347 13 1 -0.000090494 0.000070007 0.000268381 14 6 0.000088269 -0.001208270 -0.001581397 15 1 0.000004383 -0.000417697 -0.000293745 16 1 0.000031841 0.000160596 -0.000394671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581833 RMS 0.000516162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045054336 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94910 # 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 1.240431 -0.774137 -0.104688 2 1 0 1.463647 -1.134709 -1.127613 3 1 0 2.055995 -1.152667 0.537681 4 6 0 1.244485 0.767469 -0.104862 5 1 0 2.062372 1.141857 0.536977 6 1 0 1.469018 1.126648 -1.127991 7 6 0 -1.249402 0.672667 -0.272376 8 1 0 -2.036472 1.278332 -0.704698 9 6 0 -0.088328 1.391030 0.353980 10 1 0 -0.172144 1.318631 1.459467 11 1 0 -0.102578 2.470207 0.116107 12 6 0 -1.252991 -0.665819 -0.272606 13 1 0 -2.043301 -1.267098 -0.705143 14 6 0 -0.095858 -1.390648 0.353592 15 1 0 -0.179493 -1.318272 1.459097 16 1 0 -0.115880 -2.469634 0.115263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107344 0.000000 3 H 1.105019 1.767598 0.000000 4 C 1.541612 2.170791 2.181361 0.000000 5 H 2.181366 2.883069 2.294533 1.105017 0.000000 6 H 2.170803 2.261364 2.883450 1.107347 1.767602 7 C 2.884551 3.370263 3.861824 2.501303 3.441371 8 H 3.912894 4.272289 4.919507 3.374235 4.284963 9 C 2.581459 3.314077 3.332006 1.541348 2.172806 10 H 2.970123 3.922712 3.452768 2.181225 2.423902 11 H 3.518266 4.122538 4.238204 2.182366 2.574617 12 C 2.501416 2.886350 3.441362 2.884413 3.861961 13 H 3.374382 3.534783 4.285083 3.912715 4.919601 14 C 1.541354 2.165993 2.172784 2.581504 3.332441 15 H 2.181214 3.069963 2.423600 2.970521 3.453766 16 H 2.182353 2.412813 2.574855 3.518221 4.238572 6 7 8 9 10 6 H 0.000000 7 C 2.885825 0.000000 8 H 3.534211 1.083149 0.000000 9 C 2.165979 1.502152 2.220083 0.000000 10 H 3.070051 2.139401 2.856739 1.111021 0.000000 11 H 2.413057 2.167319 2.415416 1.105173 1.770758 12 C 3.369563 1.338491 2.140156 2.445338 2.847165 13 H 4.271441 2.140152 2.545439 3.465445 3.856522 14 C 3.313714 2.445357 3.465460 2.781688 2.927280 15 H 3.922786 2.847199 3.856518 2.927441 2.636913 16 H 4.121993 3.362914 4.290484 3.868135 4.020075 11 12 13 14 15 11 H 0.000000 12 C 3.362916 0.000000 13 H 4.290490 1.083151 0.000000 14 C 3.868157 1.502151 2.220072 0.000000 15 H 4.020212 2.139366 2.856630 1.111025 0.000000 16 H 4.939858 2.167305 2.415390 1.105175 1.770755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416675 4.6071072 2.6283710 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489349449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146081758029E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199210 -0.000051038 0.000506534 2 1 0.000117884 0.000028447 0.000126371 3 1 -0.000074761 0.000024417 0.000090500 4 6 0.000200184 0.000049951 0.000507816 5 1 -0.000075079 -0.000024265 0.000090729 6 1 0.000118009 -0.000029026 0.000126747 7 6 -0.000289815 0.000077935 0.000665638 8 1 -0.000031757 -0.000056893 0.000196888 9 6 0.000051847 0.000807834 -0.001061602 10 1 0.000010196 0.000290398 -0.000272756 11 1 0.000019236 -0.000187087 -0.000253027 12 6 -0.000290321 -0.000076749 0.000666041 13 1 -0.000031473 0.000056953 0.000196968 14 6 0.000047645 -0.000807495 -0.001061391 15 1 0.000008745 -0.000290213 -0.000272602 16 1 0.000020249 0.000186832 -0.000252853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061602 RMS 0.000351244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066066287 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21043 # 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 1.243159 -0.773960 -0.098568 2 1 0 1.482908 -1.132693 -1.118565 3 1 0 2.051080 -1.150716 0.554972 4 6 0 1.247220 0.767275 -0.098727 5 1 0 2.057452 1.139909 0.554313 6 1 0 1.488306 1.124546 -1.118925 7 6 0 -1.253247 0.672511 -0.264571 8 1 0 -2.051270 1.275155 -0.682067 9 6 0 -0.087348 1.399957 0.340457 10 1 0 -0.172646 1.356979 1.447476 11 1 0 -0.099680 2.473006 0.074158 12 6 0 -1.256837 -0.665647 -0.264794 13 1 0 -2.058086 -1.263855 -0.682497 14 6 0 -0.094923 -1.399573 0.340071 15 1 0 -0.180188 -1.356604 1.447097 16 1 0 -0.112992 -2.472433 0.073327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107503 0.000000 3 H 1.105349 1.767448 0.000000 4 C 1.541241 2.169216 2.179955 0.000000 5 H 2.179958 2.879816 2.290633 1.105347 0.000000 6 H 2.169228 2.257245 2.880184 1.107505 1.767452 7 C 2.889962 3.387419 3.861915 2.507753 3.442348 8 H 3.923342 4.298683 4.923860 3.387959 4.292846 9 C 2.586292 3.317945 3.335389 1.540857 2.171065 10 H 2.989257 3.940037 3.468436 2.180485 2.412093 11 H 3.517932 4.114394 4.241263 2.180263 2.580875 12 C 2.507857 2.907449 3.442329 2.889835 3.862056 13 H 3.388096 3.570153 4.292945 3.923178 4.923965 14 C 1.540863 2.165270 2.171046 2.586334 3.335803 15 H 2.180475 3.065720 2.411811 2.989637 3.469390 16 H 2.180253 2.400501 2.581110 3.517882 4.241602 6 7 8 9 10 6 H 0.000000 7 C 2.906952 0.000000 8 H 3.569612 1.083663 0.000000 9 C 2.165256 1.501518 2.217684 0.000000 10 H 3.065812 2.137125 2.840930 1.111132 0.000000 11 H 2.400728 2.165003 2.411520 1.105669 1.771114 12 C 3.386760 1.338162 2.138213 2.449643 2.863277 13 H 4.297886 2.138209 2.539019 3.467871 3.867873 14 C 3.317598 2.449661 3.467886 2.799540 2.971694 15 H 3.940107 2.863315 3.867874 2.971851 2.713593 16 H 4.113864 3.362295 4.286252 3.881677 4.068936 11 12 13 14 15 11 H 0.000000 12 C 3.362297 0.000000 13 H 4.286258 1.083664 0.000000 14 C 3.881701 1.501517 2.217673 0.000000 15 H 4.069073 2.137093 2.840823 1.111136 0.000000 16 H 4.945457 2.164990 2.411498 1.105670 1.771111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296421 4.6038729 2.6098414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374935399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165875293308E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086171 -0.000060771 0.000297826 2 1 0.000058642 0.000022134 0.000102672 3 1 -0.000063552 0.000018540 0.000039030 4 6 0.000086892 0.000060421 0.000298407 5 1 -0.000063815 -0.000018338 0.000039095 6 1 0.000058657 -0.000022447 0.000102944 7 6 -0.000134528 0.000085886 0.000405307 8 1 0.000016690 -0.000045953 0.000130841 9 6 0.000014970 0.000482235 -0.000596674 10 1 0.000013385 0.000177117 -0.000252979 11 1 0.000009356 -0.000206511 -0.000126795 12 6 -0.000135132 -0.000085427 0.000405621 13 1 0.000016954 0.000045838 0.000130939 14 6 0.000012346 -0.000482059 -0.000596624 15 1 0.000012508 -0.000177050 -0.000252920 16 1 0.000010455 0.000206386 -0.000126690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596674 RMS 0.000211427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109268022 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47177 # 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 1.245675 -0.773800 -0.092419 2 1 0 1.501871 -1.130713 -1.109227 3 1 0 2.045785 -1.148794 0.572172 4 6 0 1.249742 0.767101 -0.092571 5 1 0 2.052154 1.138002 0.571538 6 1 0 1.507282 1.122473 -1.109581 7 6 0 -1.256855 0.672356 -0.256677 8 1 0 -2.065350 1.272077 -0.659284 9 6 0 -0.086391 1.408687 0.326880 10 1 0 -0.173058 1.395692 1.434664 11 1 0 -0.096907 2.474757 0.032004 12 6 0 -1.260447 -0.665477 -0.256894 13 1 0 -2.072154 -1.260710 -0.659699 14 6 0 -0.094011 -1.408304 0.326494 15 1 0 -0.180800 -1.395312 1.434272 16 1 0 -0.110224 -2.474182 0.031175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107665 0.000000 3 H 1.105657 1.767278 0.000000 4 C 1.540906 2.167684 2.178582 0.000000 5 H 2.178585 2.876604 2.286805 1.105655 0.000000 6 H 2.167696 2.253193 2.876967 1.107667 1.767283 7 C 2.894997 3.404184 3.861478 2.513750 3.442719 8 H 3.933171 4.324455 4.927325 3.400882 4.299621 9 C 2.591035 3.321676 3.338720 1.540398 2.169448 10 H 3.008568 3.957207 3.484475 2.179893 2.400617 11 H 3.517261 4.105839 4.244176 2.178319 2.587754 12 C 2.513849 2.928023 3.442690 2.894880 3.861626 13 H 3.401012 3.604529 4.299704 3.933020 4.927442 14 C 1.540404 2.164530 2.169431 2.591076 3.339124 15 H 2.179884 3.061173 2.400347 3.008941 3.485408 16 H 2.178311 2.388362 2.587992 3.517205 4.244495 6 7 8 9 10 6 H 0.000000 7 C 2.927543 0.000000 8 H 3.604004 1.084168 0.000000 9 C 2.164517 1.500903 2.215279 0.000000 10 H 3.061270 2.135056 2.825007 1.111245 0.000000 11 H 2.388579 2.162745 2.408130 1.106150 1.771337 12 C 3.403552 1.337837 2.136328 2.453844 2.879617 13 H 4.323693 2.136325 2.532796 3.470198 3.879355 14 C 3.321338 2.453863 3.470213 2.817001 3.016070 15 H 3.957278 2.879662 3.879364 3.016229 2.791014 16 H 4.105311 3.361298 4.281787 3.894185 4.116995 11 12 13 14 15 11 H 0.000000 12 C 3.361302 0.000000 13 H 4.281795 1.084170 0.000000 14 C 3.894213 1.500902 2.215268 0.000000 15 H 4.117138 2.135027 2.824899 1.111248 0.000000 16 H 4.948956 2.162732 2.408109 1.106152 1.771334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174140 4.6014093 2.5921683 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307706521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175971285603E-02 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001786 -0.000068592 0.000115586 2 1 0.000008344 0.000016686 0.000080508 3 1 -0.000051954 0.000013533 -0.000005050 4 6 -0.000001342 0.000068659 0.000115555 5 1 -0.000052105 -0.000013290 -0.000005088 6 1 0.000008275 -0.000016765 0.000080607 7 6 -0.000010773 0.000092993 0.000175353 8 1 0.000055058 -0.000036569 0.000072138 9 6 -0.000015895 0.000211187 -0.000189716 10 1 0.000016045 0.000075142 -0.000233839 11 1 0.000001208 -0.000219757 -0.000015020 12 6 -0.000011305 -0.000093050 0.000175389 13 1 0.000055298 0.000036291 0.000072191 14 6 -0.000017123 -0.000211088 -0.000189792 15 1 0.000015683 -0.000075142 -0.000233884 16 1 0.000002372 0.000219761 -0.000014938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233884 RMS 0.000105455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228316199 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73313 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497647 -0.687339 -0.256139 2 1 0 1.306318 -1.249417 -1.162673 3 1 0 1.996757 -1.254455 0.520014 4 6 0 1.500920 0.679831 -0.256481 5 1 0 2.003262 1.244871 0.519160 6 1 0 1.312361 1.242282 -1.163398 7 6 0 -1.230047 0.714731 -0.278346 8 1 0 -1.811315 1.225313 -1.046129 9 6 0 -0.366104 1.415809 0.518670 10 1 0 -0.020505 1.035683 1.475376 11 1 0 -0.237371 2.484235 0.409125 12 6 0 -1.234079 -0.708114 -0.278607 13 1 0 -1.818109 -1.215086 -1.046703 14 6 0 -0.374368 -1.414367 0.518303 15 1 0 -0.026874 -1.036611 1.475236 16 1 0 -0.251342 -2.483380 0.408147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083670 0.000000 3 H 1.083119 1.818837 0.000000 4 C 1.367174 2.140339 2.142490 0.000000 5 H 2.142469 3.088004 2.499335 1.083161 0.000000 6 H 2.140301 2.491706 3.088037 1.083699 1.818887 7 C 3.067019 3.327620 3.863591 2.731277 3.372144 8 H 3.902762 3.982148 4.806607 3.448477 4.123289 9 C 2.914984 3.567540 3.565590 2.151349 2.375525 10 H 2.876062 3.733824 3.197936 2.332529 2.248053 11 H 3.675833 4.335168 4.356769 2.592405 2.562922 12 C 2.731897 2.743756 3.372623 3.067099 3.864060 13 H 3.449310 3.126767 4.124240 3.902706 4.806890 14 C 2.152387 2.382770 2.376512 2.915932 3.567166 15 H 2.333198 2.963318 2.248331 2.877355 3.200109 16 H 2.593453 2.533071 2.564512 3.676691 4.358374 6 7 8 9 10 6 H 0.000000 7 C 2.743259 0.000000 8 H 3.125923 1.089981 0.000000 9 C 2.382585 1.368628 2.138579 0.000000 10 H 2.963502 2.154423 3.098540 1.085919 0.000000 11 H 2.533169 2.142234 2.485950 1.081714 1.811691 12 C 3.327350 1.422850 2.158803 2.429008 2.755003 13 H 3.981472 2.158792 2.440408 3.388262 3.828605 14 C 3.568047 2.428970 3.388241 2.830188 2.654044 15 H 3.734875 2.754972 3.828552 2.654140 2.072303 16 H 4.335376 3.414243 4.278183 3.902444 3.684572 11 12 13 14 15 11 H 0.000000 12 C 3.414307 0.000000 13 H 4.278217 1.089992 0.000000 14 C 3.902535 1.368562 2.138538 0.000000 15 H 3.684733 2.154349 3.098475 1.085896 0.000000 16 H 4.967635 2.142189 2.485944 1.081693 1.811686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835125 3.8274893 2.4373772 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9266048784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000877 0.000003 -0.002912 Rot= 0.999999 -0.000004 -0.001448 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877660488 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010437537 0.002432525 -0.004161227 2 1 -0.000351038 -0.000017802 0.000288284 3 1 -0.000434692 -0.000017299 0.000047105 4 6 0.010461641 -0.002498253 -0.004169346 5 1 -0.000429865 0.000016256 0.000038837 6 1 -0.000345167 0.000019201 0.000290424 7 6 0.000181525 0.002560823 0.000650424 8 1 0.000229536 -0.000161215 -0.000287423 9 6 -0.010121767 0.003817693 0.003809483 10 1 0.000462020 -0.000055735 -0.000603809 11 1 -0.000434684 0.000214531 0.000278794 12 6 0.000159143 -0.002541937 0.000622619 13 1 0.000232642 0.000161078 -0.000289205 14 6 -0.010103462 -0.003771906 0.003816830 15 1 0.000487644 0.000057008 -0.000613173 16 1 -0.000431014 -0.000214967 0.000281381 ------------------------------------------------------------------- Cartesian Forces: Max 0.010461641 RMS 0.003367993 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 = 0.000022962 at pt 19 Maximum DWI gradient std dev = 0.034732136 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514954 -0.682347 -0.263014 2 1 0 1.299688 -1.251441 -1.159529 3 1 0 1.990430 -1.256495 0.522455 4 6 0 1.518264 0.674723 -0.263369 5 1 0 1.997030 1.246914 0.521560 6 1 0 1.305829 1.244335 -1.160252 7 6 0 -1.229458 0.719357 -0.276958 8 1 0 -1.807558 1.222729 -1.052106 9 6 0 -0.383300 1.421937 0.524420 10 1 0 -0.010721 1.033824 1.467314 11 1 0 -0.246882 2.489031 0.414787 12 6 0 -1.233504 -0.712732 -0.277234 13 1 0 -1.814320 -1.212513 -1.052682 14 6 0 -0.391534 -1.420393 0.524034 15 1 0 -0.016768 -1.034737 1.467055 16 1 0 -0.260852 -2.488134 0.413856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083489 0.000000 3 H 1.082905 1.818302 0.000000 4 C 1.357075 2.135647 2.137771 0.000000 5 H 2.137756 3.090975 2.503418 1.082928 0.000000 6 H 2.135621 2.495784 3.091008 1.083506 1.818312 7 C 3.081683 3.325591 3.861442 2.748117 3.365437 8 H 3.910380 3.973415 4.801094 3.461720 4.117268 9 C 2.941332 3.579815 3.578910 2.189722 2.386758 10 H 2.875233 3.720203 3.184797 2.337095 2.229557 11 H 3.690680 4.342980 4.364186 2.620562 2.566982 12 C 2.748663 2.736003 3.365848 3.081793 3.861947 13 H 3.462473 3.116084 4.118145 3.910344 4.801397 14 C 2.190629 2.392313 2.387597 2.942251 3.580471 15 H 2.337411 2.946008 2.229415 2.876273 3.186734 16 H 2.621547 2.537762 2.568463 3.691552 4.365801 6 7 8 9 10 6 H 0.000000 7 C 2.735597 0.000000 8 H 3.115340 1.090154 0.000000 9 C 2.392242 1.360811 2.133923 0.000000 10 H 2.946476 2.150974 3.100287 1.085585 0.000000 11 H 2.537898 2.139091 2.488173 1.081351 1.811411 12 C 3.325364 1.432095 2.162400 2.433579 2.754833 13 H 3.972784 2.162392 2.435251 3.387536 3.827451 14 C 3.580313 2.433564 3.387540 2.842341 2.656685 15 H 3.721045 2.754822 3.827434 2.656718 2.068570 16 H 4.343229 3.421027 4.279235 3.913550 3.684634 11 12 13 14 15 11 H 0.000000 12 C 3.421053 0.000000 13 H 4.279224 1.090160 0.000000 14 C 3.913624 1.360782 2.133909 0.000000 15 H 3.684720 2.150971 3.100302 1.085573 0.000000 16 H 4.977185 2.139091 2.488214 1.081337 1.811399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607878 3.7812106 2.4149570 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7315392897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000352 0.000002 -0.000121 Rot= 1.000000 0.000001 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109543539014 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016015504 0.003326449 -0.006360183 2 1 -0.000380928 -0.000083928 0.000284607 3 1 -0.000428253 -0.000088696 0.000078125 4 6 0.016030870 -0.003423115 -0.006373172 5 1 -0.000427523 0.000090557 0.000079191 6 1 -0.000377329 0.000085649 0.000283683 7 6 0.000043105 0.003466729 0.000851001 8 1 0.000276461 -0.000219793 -0.000431323 9 6 -0.015327386 0.005937559 0.005805396 10 1 0.000627095 -0.000050316 -0.000713720 11 1 -0.000833706 0.000405795 0.000504112 12 6 0.000032370 -0.003466520 0.000849995 13 1 0.000277773 0.000218074 -0.000430370 14 6 -0.015322333 -0.005844598 0.005785752 15 1 0.000631356 0.000047554 -0.000718791 16 1 -0.000837076 -0.000401399 0.000505698 ------------------------------------------------------------------- Cartesian Forces: Max 0.016030870 RMS 0.005112584 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 = 0.000017152 at pt 45 Maximum DWI gradient std dev = 0.020767750 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532670 -0.678575 -0.270028 2 1 0 1.295652 -1.253216 -1.157276 3 1 0 1.986647 -1.258298 0.523782 4 6 0 1.535992 0.670846 -0.270397 5 1 0 1.993249 1.248732 0.522897 6 1 0 1.301839 1.246126 -1.158008 7 6 0 -1.229431 0.723136 -0.275994 8 1 0 -1.804545 1.220144 -1.057715 9 6 0 -0.400264 1.428475 0.530672 10 1 0 -0.002940 1.033195 1.460092 11 1 0 -0.259159 2.494695 0.421856 12 6 0 -1.233491 -0.716510 -0.276271 13 1 0 -1.811293 -1.209948 -1.058278 14 6 0 -0.408497 -1.426830 0.530263 15 1 0 -0.008941 -1.034137 1.459808 16 1 0 -0.273174 -2.493736 0.420940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083327 0.000000 3 H 1.082732 1.817541 0.000000 4 C 1.349425 2.132213 2.134340 0.000000 5 H 2.134332 3.093439 2.507038 1.082752 0.000000 6 H 2.132197 2.499350 3.093464 1.083341 1.817553 7 C 3.097423 3.325458 3.861201 2.765923 3.361568 8 H 3.919514 3.967196 4.797597 3.475742 4.113683 9 C 2.969346 3.593991 3.593903 2.228184 2.400265 10 H 2.877772 3.710072 3.175857 2.343971 2.215752 11 H 3.709312 4.354071 4.374813 2.651076 2.576038 12 C 2.766429 2.731445 3.361980 3.097553 3.861696 13 H 3.476462 3.108823 4.114560 3.919498 4.797891 14 C 2.229009 2.404591 2.401075 2.970243 3.595423 15 H 2.344211 2.932420 2.215574 2.878784 3.177744 16 H 2.652041 2.547718 2.577533 3.710203 4.376429 6 7 8 9 10 6 H 0.000000 7 C 2.731080 0.000000 8 H 3.108111 1.090349 0.000000 9 C 2.404589 1.354891 2.130347 0.000000 10 H 2.932957 2.148118 3.101626 1.085327 0.000000 11 H 2.547864 2.137017 2.490347 1.081007 1.810957 12 C 3.325252 1.439652 2.165037 2.438521 2.755120 13 H 3.966590 2.165028 2.430101 3.387778 3.826751 14 C 3.594469 2.438511 3.387786 2.855316 2.660973 15 H 3.710891 2.755106 3.826735 2.660993 2.067341 16 H 4.354344 3.427595 4.280703 3.925803 3.686747 11 12 13 14 15 11 H 0.000000 12 C 3.427615 0.000000 13 H 4.280689 1.090354 0.000000 14 C 3.925864 1.354868 2.130338 0.000000 15 H 3.686816 2.148111 3.101635 1.085314 0.000000 16 H 4.988450 2.137017 2.490383 1.080996 1.810937 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353940 3.7315579 2.3907634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4976308722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000377 0.000001 -0.000094 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106580105298 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.77D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018572418 0.002788735 -0.007349496 2 1 -0.000180893 -0.000093857 0.000199905 3 1 -0.000201226 -0.000099130 -0.000004304 4 6 0.018589328 -0.002897917 -0.007363502 5 1 -0.000201616 0.000099540 -0.000003761 6 1 -0.000177504 0.000094318 0.000198993 7 6 -0.000412271 0.003231213 0.000643752 8 1 0.000229674 -0.000235353 -0.000449194 9 6 -0.017287119 0.007055681 0.006942891 10 1 0.000500691 0.000057071 -0.000661183 11 1 -0.001225232 0.000542469 0.000696712 12 6 -0.000423493 -0.003228165 0.000642358 13 1 0.000230952 0.000233702 -0.000448160 14 6 -0.017288168 -0.006953405 0.006920230 15 1 0.000503578 -0.000058785 -0.000662842 16 1 -0.001229121 -0.000536115 0.000697602 ------------------------------------------------------------------- Cartesian Forces: Max 0.018589328 RMS 0.005837616 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 = 0.000010736 at pt 45 Maximum DWI gradient std dev = 0.011149987 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78351 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550657 -0.675893 -0.277127 2 1 0 1.294664 -1.254713 -1.156124 3 1 0 1.986014 -1.259830 0.523723 4 6 0 1.553993 0.668059 -0.277509 5 1 0 1.992613 1.250262 0.522846 6 1 0 1.300889 1.247621 -1.156866 7 6 0 -1.229889 0.726130 -0.275378 8 1 0 -1.802438 1.217645 -1.062734 9 6 0 -0.416962 1.435268 0.537286 10 1 0 0.002160 1.034084 1.454196 11 1 0 -0.274646 2.501189 0.430335 12 6 0 -1.233961 -0.719502 -0.275657 13 1 0 -1.809172 -1.207466 -1.063286 14 6 0 -0.425197 -1.433525 0.536856 15 1 0 -0.003816 -1.035045 1.453898 16 1 0 -0.288706 -2.500149 0.429425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083144 0.000000 3 H 1.082534 1.816557 0.000000 4 C 1.343956 2.129852 2.131988 0.000000 5 H 2.131984 3.095315 2.510101 1.082551 0.000000 6 H 2.129843 2.502343 3.095333 1.083154 1.816568 7 C 3.114018 3.327585 3.863242 2.784489 3.361011 8 H 3.930128 3.964003 4.796572 3.490595 4.113093 9 C 2.998632 3.610167 3.610822 2.266532 2.416710 10 H 2.884327 3.704448 3.172302 2.353925 2.208177 11 H 3.731766 4.368797 4.389142 2.684274 2.591107 12 C 2.784959 2.730497 3.361428 3.114164 3.863723 13 H 3.491284 3.105584 4.113974 3.930130 4.796854 14 C 2.267284 2.419934 2.417495 2.999507 3.612300 15 H 2.354108 2.923443 2.207980 2.885326 3.174148 16 H 2.685215 2.563618 2.592611 3.732672 4.390755 6 7 8 9 10 6 H 0.000000 7 C 2.730168 0.000000 8 H 3.104899 1.090563 0.000000 9 C 2.419995 1.350611 2.127667 0.000000 10 H 2.924028 2.145742 3.102452 1.085051 0.000000 11 H 2.563777 2.135732 2.492166 1.080685 1.810334 12 C 3.327397 1.445638 2.166840 2.443644 2.755985 13 H 3.963419 2.166832 2.425120 3.388823 3.826642 14 C 3.610625 2.443638 3.388832 2.868805 2.667066 15 H 3.705254 2.755974 3.826629 2.667080 2.069138 16 H 4.369086 3.433869 4.282513 3.938984 3.691282 11 12 13 14 15 11 H 0.000000 12 C 3.433884 0.000000 13 H 4.282498 1.090567 0.000000 14 C 3.939033 1.350594 2.127661 0.000000 15 H 3.691339 2.145736 3.102459 1.085041 0.000000 16 H 5.001358 2.135732 2.492195 1.080675 1.810313 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080277 3.6790482 2.3651067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272415359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000402 0.000001 -0.000060 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103397494765 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019248907 0.002032049 -0.007588499 2 1 0.000075522 -0.000087547 0.000088596 3 1 0.000080212 -0.000094167 -0.000106804 4 6 0.019266375 -0.002143906 -0.007602101 5 1 0.000079626 0.000093228 -0.000106432 6 1 0.000078605 0.000086565 0.000087603 7 6 -0.000801316 0.002655806 0.000421808 8 1 0.000155204 -0.000228441 -0.000408970 9 6 -0.017515764 0.007340030 0.007311521 10 1 0.000291741 0.000181638 -0.000526731 11 1 -0.001536894 0.000619949 0.000827596 12 6 -0.000809895 -0.002650945 0.000420899 13 1 0.000156363 0.000227162 -0.000407940 14 6 -0.017520921 -0.007237109 0.007289447 15 1 0.000293041 -0.000182524 -0.000527915 16 1 -0.001540805 -0.000611788 0.000827921 ------------------------------------------------------------------- Cartesian Forces: Max 0.019266375 RMS 0.005979864 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 = 0.000006163 at pt 34 Maximum DWI gradient std dev = 0.007653750 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04472 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568758 -0.673999 -0.284241 2 1 0 1.296550 -1.255970 -1.156031 3 1 0 1.988367 -1.261134 0.522386 4 6 0 1.572109 0.666061 -0.284635 5 1 0 1.994961 1.251550 0.521513 6 1 0 1.302809 1.248860 -1.156784 7 6 0 -1.230701 0.728492 -0.274982 8 1 0 -1.801158 1.215245 -1.067125 9 6 0 -0.433383 1.442097 0.544063 10 1 0 0.004761 1.036407 1.449694 11 1 0 -0.293132 2.508288 0.439976 12 6 0 -1.234780 -0.721859 -0.275262 13 1 0 -1.807880 -1.205078 -1.067665 14 6 0 -0.441624 -1.440257 0.543613 15 1 0 -0.001204 -1.037376 1.449384 16 1 0 -0.307234 -2.507150 0.439068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082961 0.000000 3 H 1.082334 1.815412 0.000000 4 C 1.340064 2.128254 2.130407 0.000000 5 H 2.130406 3.096706 2.512693 1.082348 0.000000 6 H 2.128249 2.504837 3.096719 1.082968 1.815423 7 C 3.131140 3.331866 3.867403 2.803522 3.363463 8 H 3.941888 3.963659 4.797864 3.506112 4.115289 9 C 3.028617 3.628023 3.629435 2.304554 2.435912 10 H 2.894496 3.703175 3.173844 2.366777 2.206513 11 H 3.757403 4.386794 4.406878 2.719924 2.611782 12 C 2.803961 2.732884 3.363887 3.131299 3.867870 13 H 3.506776 3.106104 4.116175 3.941906 4.798135 14 C 2.305240 2.438032 2.436676 3.029470 3.630876 15 H 2.366914 2.918927 2.206306 2.895485 3.175658 16 H 2.720839 2.584940 2.613289 3.758317 4.408484 6 7 8 9 10 6 H 0.000000 7 C 2.732587 0.000000 8 H 3.105444 1.090798 0.000000 9 C 2.438151 1.347510 2.125605 0.000000 10 H 2.919553 2.143755 3.102854 1.084768 0.000000 11 H 2.585117 2.134918 2.493482 1.080401 1.809614 12 C 3.331692 1.450357 2.167995 2.448721 2.757432 13 H 3.963097 2.167988 2.420332 3.390345 3.827142 14 C 3.628463 2.448717 3.390354 2.882366 2.674717 15 H 3.703975 2.757424 3.827133 2.674728 2.073792 16 H 4.387094 3.439773 4.284467 3.952656 3.698041 11 12 13 14 15 11 H 0.000000 12 C 3.439784 0.000000 13 H 4.284451 1.090801 0.000000 14 C 3.952695 1.347497 2.125601 0.000000 15 H 3.698088 2.143749 3.102859 1.084760 0.000000 16 H 5.015458 2.134918 2.493506 1.080394 1.809594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798651 3.6247579 2.3385763 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302402156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000421 0.000001 -0.000026 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100217227007 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018859580 0.001392973 -0.007399278 2 1 0.000307353 -0.000075259 -0.000013972 3 1 0.000332797 -0.000083120 -0.000197657 4 6 0.018876132 -0.001501637 -0.007411455 5 1 0.000332266 0.000080953 -0.000197505 6 1 0.000310096 0.000073010 -0.000015001 7 6 -0.001059008 0.002060327 0.000275334 8 1 0.000082587 -0.000212013 -0.000346646 9 6 -0.016862559 0.007093287 0.007180341 10 1 0.000086823 0.000289867 -0.000376770 11 1 -0.001749055 0.000643860 0.000895661 12 6 -0.001064821 -0.002054226 0.000274665 13 1 0.000083625 0.000211144 -0.000345707 14 6 -0.016870267 -0.006994943 0.007160188 15 1 0.000087122 -0.000289801 -0.000377745 16 1 -0.001752671 -0.000634420 0.000895546 ------------------------------------------------------------------- Cartesian Forces: Max 0.018876132 RMS 0.005805236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001490176 Current lowest Hessian eigenvalue = 0.0000209493 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490254 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30597 # 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 1.586883 -0.672654 -0.291326 2 1 0 1.300969 -1.257023 -1.156887 3 1 0 1.993387 -1.262252 0.519941 4 6 0 1.590248 0.664611 -0.291731 5 1 0 1.999976 1.252638 0.519069 6 1 0 1.307261 1.249882 -1.157651 7 6 0 -1.231771 0.730354 -0.274705 8 1 0 -1.800593 1.212940 -1.070910 9 6 0 -0.449539 1.448808 0.550865 10 1 0 0.005183 1.039998 1.446517 11 1 0 -0.314256 2.515758 0.450492 12 6 0 -1.235855 -0.723715 -0.274986 13 1 0 -1.807304 -1.202780 -1.071439 14 6 0 -0.457788 -1.446874 0.550396 15 1 0 -0.000782 -1.040964 1.446196 16 1 0 -0.328398 -2.514507 0.449580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082788 0.000000 3 H 1.082139 1.814172 0.000000 4 C 1.337269 2.127171 2.129350 0.000000 5 H 2.129350 3.097715 2.514898 1.082151 0.000000 6 H 2.127170 2.506913 3.097725 1.082793 1.814181 7 C 3.148574 3.338066 3.873446 2.822836 3.368538 8 H 3.954517 3.965829 4.801215 3.522157 4.119944 9 C 3.058905 3.647220 3.649478 2.342149 2.457564 10 H 2.907756 3.705817 3.179914 2.382195 2.210107 11 H 3.785577 4.407550 4.427572 2.757676 2.637394 12 C 2.823247 2.738183 3.368966 3.148744 3.873899 13 H 3.522799 3.109921 4.120835 3.954548 4.801476 14 C 2.342775 2.458472 2.458307 3.059739 3.650884 15 H 2.382292 2.918438 2.209893 2.908738 3.181699 16 H 2.758563 2.610908 2.638898 3.786494 4.429169 6 7 8 9 10 6 H 0.000000 7 C 2.737916 0.000000 8 H 3.109283 1.091050 0.000000 9 C 2.458646 1.345224 2.123943 0.000000 10 H 2.919100 2.142088 3.102930 1.084477 0.000000 11 H 2.611107 2.134340 2.494232 1.080166 1.808860 12 C 3.337906 1.454075 2.168653 2.453605 2.759426 13 H 3.965286 2.168647 2.415729 3.392095 3.828219 14 C 3.647645 2.453602 3.392104 2.895694 2.683637 15 H 3.706611 2.759421 3.828214 2.683647 2.080971 16 H 4.407856 3.445257 4.286387 3.966459 3.706706 11 12 13 14 15 11 H 0.000000 12 C 3.445264 0.000000 13 H 4.286372 1.091052 0.000000 14 C 3.966489 1.345214 2.123940 0.000000 15 H 3.706745 2.142083 3.102932 1.084470 0.000000 16 H 5.030285 2.134340 2.494251 1.080160 1.808841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517719 3.5695085 2.3116089 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151674061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971568174187E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017899913 0.000933910 -0.006980025 2 1 0.000482358 -0.000062087 -0.000094424 3 1 0.000525656 -0.000070961 -0.000263443 4 6 0.017914444 -0.001036298 -0.006990386 5 1 0.000525236 0.000067868 -0.000263456 6 1 0.000484753 0.000058912 -0.000095442 7 6 -0.001206310 0.001553316 0.000204782 8 1 0.000023340 -0.000192492 -0.000282185 9 6 -0.015785237 0.006552322 0.006762391 10 1 -0.000078087 0.000367847 -0.000241733 11 1 -0.001862258 0.000626261 0.000909689 12 6 -0.001209887 -0.001546509 0.000204204 13 1 0.000024268 0.000191987 -0.000281371 14 6 -0.015794293 -0.006460982 0.006744748 15 1 -0.000078466 -0.000366990 -0.000242622 16 1 -0.001865427 -0.000616101 0.000909272 ------------------------------------------------------------------- Cartesian Forces: Max 0.017914444 RMS 0.005466578 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117831 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56723 # 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 1.604989 -0.671682 -0.298355 2 1 0 1.307517 -1.257909 -1.158552 3 1 0 2.000700 -1.263216 0.516585 4 6 0 1.608367 0.663536 -0.298770 5 1 0 2.007285 1.253560 0.515713 6 1 0 1.313837 1.250725 -1.159327 7 6 0 -1.233045 0.731827 -0.274477 8 1 0 -1.800625 1.210717 -1.074153 9 6 0 -0.465457 1.455305 0.557609 10 1 0 0.003787 1.044651 1.444523 11 1 0 -0.337578 2.523381 0.461596 12 6 0 -1.237132 -0.725180 -0.274758 13 1 0 -1.807325 -1.200561 -1.074672 14 6 0 -0.473716 -1.453280 0.557123 15 1 0 -0.002186 -1.045604 1.444192 16 1 0 -0.351757 -2.522004 0.460679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082631 0.000000 3 H 1.081955 1.812902 0.000000 4 C 1.335223 2.126426 2.128639 0.000000 5 H 2.128640 3.098438 2.516784 1.081965 0.000000 6 H 2.126428 2.508643 3.098445 1.082634 1.812909 7 C 3.166203 3.345907 3.881118 2.842336 3.375847 8 H 3.967807 3.970112 4.806336 3.538623 4.126705 9 C 3.089255 3.667448 3.670690 2.379292 2.481312 10 H 2.923572 3.711805 3.189824 2.399791 2.218184 11 H 3.815694 4.430505 4.450717 2.797120 2.667163 12 C 2.842722 2.745930 3.376279 3.166382 3.881559 13 H 3.539247 3.116499 4.127600 3.967850 4.806588 14 C 2.379863 2.480827 2.482036 3.090070 3.672065 15 H 2.399854 2.921416 2.217963 2.924544 3.191583 16 H 2.797977 2.640650 2.668657 3.816611 4.452302 6 7 8 9 10 6 H 0.000000 7 C 2.745692 0.000000 8 H 3.115883 1.091314 0.000000 9 C 2.481050 1.343495 2.122532 0.000000 10 H 2.922111 2.140694 3.102774 1.084179 0.000000 11 H 2.640874 2.133854 2.494418 1.079980 1.808125 12 C 3.345760 1.457013 2.168930 2.458217 2.761903 13 H 3.969587 2.168924 2.411287 3.393902 3.829810 14 C 3.667859 2.458216 3.393910 2.908596 2.693537 15 H 3.712595 2.761901 3.829808 2.693547 2.090263 16 H 4.430814 3.450295 4.288139 3.980114 3.716906 11 12 13 14 15 11 H 0.000000 12 C 3.450299 0.000000 13 H 4.288125 1.091316 0.000000 14 C 3.980136 1.343487 2.122530 0.000000 15 H 3.716939 2.140690 3.102776 1.084174 0.000000 16 H 5.045405 2.133853 2.494432 1.079976 1.808109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243257 3.5138729 2.2844991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886683404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942783283919E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016660470 0.000622252 -0.006448448 2 1 0.000596593 -0.000049905 -0.000150516 3 1 0.000655822 -0.000059358 -0.000303056 4 6 0.016672481 -0.000716925 -0.006456972 5 1 0.000655494 0.000055654 -0.000303169 6 1 0.000598644 0.000046154 -0.000151485 7 6 -0.001282854 0.001152441 0.000185380 8 1 -0.000020148 -0.000172738 -0.000224842 9 6 -0.014524368 0.005877486 0.006204519 10 1 -0.000196621 0.000413923 -0.000132666 11 1 -0.001888669 0.000580079 0.000882608 12 6 -0.001284806 -0.001145281 0.000184812 13 1 -0.000019315 0.000172526 -0.000224165 14 6 -0.014533935 -0.005794118 0.006189493 15 1 -0.000197450 -0.000412500 -0.000133505 16 1 -0.001891336 -0.000569692 0.000882013 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672481 RMS 0.005051055 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252030 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82852 # 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 1.623070 -0.670968 -0.305317 2 1 0 1.315804 -1.258657 -1.160886 3 1 0 2.009956 -1.264051 0.512503 4 6 0 1.626460 0.662719 -0.305741 5 1 0 2.016538 1.254344 0.511630 6 1 0 1.322150 1.251421 -1.161673 7 6 0 -1.234498 0.732994 -0.274250 8 1 0 -1.801140 1.208563 -1.076939 9 6 0 -0.481166 1.461535 0.564251 10 1 0 0.000897 1.050151 1.443551 11 1 0 -0.362635 2.530969 0.473037 12 6 0 -1.238587 -0.726340 -0.274531 13 1 0 -1.807829 -1.198408 -1.077450 14 6 0 -0.489436 -1.459419 0.563750 15 1 0 -0.005088 -1.051084 1.443210 16 1 0 -0.376848 -2.529456 0.472110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082492 0.000000 3 H 1.081785 1.811659 0.000000 4 C 1.333691 2.125904 2.128153 0.000000 5 H 2.128155 3.098953 2.518403 1.081793 0.000000 6 H 2.125906 2.510085 3.098958 1.082494 1.811664 7 C 3.183987 3.355121 3.890199 2.861995 3.385062 8 H 3.981615 3.976124 4.812962 3.555437 4.135252 9 C 3.119540 3.688447 3.692856 2.416005 2.506835 10 H 2.941468 3.720573 3.202920 2.419211 2.230018 11 H 3.847240 4.455123 4.475815 2.837842 2.700319 12 C 2.862359 2.755703 3.385497 3.184173 3.890629 13 H 3.556045 3.125328 4.136151 3.981667 4.813206 14 C 2.416530 2.504709 2.507540 3.120337 3.694203 15 H 2.419243 2.927312 2.229792 2.942431 3.204654 16 H 2.838669 2.673327 2.701798 3.848153 4.477387 6 7 8 9 10 6 H 0.000000 7 C 2.755492 0.000000 8 H 3.124733 1.091586 0.000000 9 C 2.504977 1.342149 2.121280 0.000000 10 H 2.928039 2.139539 3.102467 1.083877 0.000000 11 H 2.673578 2.133377 2.494089 1.079842 1.807450 12 C 3.354986 1.459339 2.168911 2.462526 2.764786 13 H 3.975616 2.168906 2.406981 3.395661 3.831834 14 C 3.688845 2.462526 3.395668 2.920966 2.704148 15 H 3.721358 2.764788 3.831835 2.704158 2.101243 16 H 4.455431 3.454880 4.289633 3.993417 3.728267 11 12 13 14 15 11 H 0.000000 12 C 3.454882 0.000000 13 H 4.289622 1.091588 0.000000 14 C 3.993433 1.342143 2.121279 0.000000 15 H 3.728295 2.139536 3.102468 1.083873 0.000000 16 H 5.060445 2.133377 2.494100 1.079839 1.807436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978784 3.4582122 2.2574266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554868353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916129664584E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015307815 0.000413912 -0.005872877 2 1 0.000658611 -0.000039299 -0.000185023 3 1 0.000732184 -0.000048729 -0.000320765 4 6 0.015317272 -0.000500370 -0.005879732 5 1 0.000731909 0.000044686 -0.000320927 6 1 0.000660328 0.000035267 -0.000185916 7 6 -0.001320239 0.000846680 0.000194558 8 1 -0.000049365 -0.000153815 -0.000177640 9 6 -0.013207860 0.005164862 0.005595559 10 1 -0.000275071 0.000431940 -0.000050113 11 1 -0.001845090 0.000516689 0.000827293 12 6 -0.001321087 -0.000839356 0.000193963 13 1 -0.000048614 0.000153822 -0.000177098 14 6 -0.013217360 -0.005089627 0.005583001 15 1 -0.000276182 -0.000430151 -0.000050898 16 1 -0.001847251 -0.000506511 0.000826615 ------------------------------------------------------------------- Cartesian Forces: Max 0.015317272 RMS 0.004607960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08983 # 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 1.641143 -0.670433 -0.312210 2 1 0 1.325496 -1.259288 -1.163763 3 1 0 2.020862 -1.264773 0.507850 4 6 0 1.644542 0.662083 -0.312641 5 1 0 2.027439 1.255007 0.506974 6 1 0 1.331865 1.251992 -1.164561 7 6 0 -1.236132 0.733922 -0.273993 8 1 0 -1.802040 1.206470 -1.079356 9 6 0 -0.496698 1.467469 0.570772 10 1 0 -0.003236 1.056294 1.443451 11 1 0 -0.388973 2.538368 0.484599 12 6 0 -1.240222 -0.727258 -0.274275 13 1 0 -1.808719 -1.196313 -1.079859 14 6 0 -0.504979 -1.465265 0.570257 15 1 0 -0.009237 -1.057201 1.443099 16 1 0 -0.403216 -2.536711 0.483662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082370 0.000000 3 H 1.081630 1.810484 0.000000 4 C 1.332520 2.125527 2.127814 0.000000 5 H 2.127817 3.099317 2.519788 1.081637 0.000000 6 H 2.125529 2.511288 3.099320 1.082372 1.810487 7 C 3.201934 3.365489 3.900521 2.881829 3.395930 8 H 3.995846 3.983538 4.820876 3.572554 4.145324 9 C 3.149705 3.710014 3.715805 2.452340 2.533866 10 H 2.961066 3.731623 3.218645 2.440171 2.245020 11 H 3.879778 4.480925 4.502413 2.879448 2.736159 12 C 2.882175 2.767156 3.396367 3.202125 3.900940 13 H 3.573147 3.135970 4.146227 3.995907 4.821112 14 C 2.452824 2.529800 2.534554 3.150485 3.717126 15 H 2.440175 2.935657 2.244789 2.962017 3.220355 16 H 2.880244 2.708184 2.737620 3.880682 4.503970 6 7 8 9 10 6 H 0.000000 7 C 2.766969 0.000000 8 H 3.135394 1.091862 0.000000 9 C 2.530110 1.341075 2.120133 0.000000 10 H 2.936413 2.138591 3.102065 1.083576 0.000000 11 H 2.708463 2.132878 2.493324 1.079748 1.806857 12 C 3.365364 1.461186 2.168663 2.466528 2.767992 13 H 3.983045 2.168659 2.402793 3.397311 3.834202 14 C 3.710401 2.466529 3.397316 2.932745 2.715230 15 H 3.732402 2.767995 3.834206 2.715240 2.113504 16 H 4.481229 3.459021 4.290820 4.006217 3.740436 11 12 13 14 15 11 H 0.000000 12 C 3.459022 0.000000 13 H 4.290810 1.091864 0.000000 14 C 4.006229 1.341070 2.120131 0.000000 15 H 3.740460 2.138589 3.102065 1.083573 0.000000 16 H 5.075098 2.132877 2.493331 1.079745 1.806844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726336 3.4027344 2.2304911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6188500540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891739386502E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013936070 0.000274378 -0.005292357 2 1 0.000680487 -0.000030384 -0.000202350 3 1 0.000766809 -0.000039194 -0.000322144 4 6 0.013943197 -0.000352651 -0.005297791 5 1 0.000766556 0.000035020 -0.000322315 6 1 0.000681887 0.000026294 -0.000203152 7 6 -0.001338661 0.000618323 0.000216994 8 1 -0.000067074 -0.000135994 -0.000140516 9 6 -0.011903951 0.004466894 0.004985048 10 1 -0.000323214 0.000427481 0.000009912 11 1 -0.001748881 0.000445181 0.000754614 12 6 -0.001338802 -0.000610936 0.000216357 13 1 -0.000066390 0.000136155 -0.000140095 14 6 -0.011912986 -0.004399567 0.004974681 15 1 -0.000324475 -0.000425479 0.000009193 16 1 -0.001750571 -0.000435522 0.000753922 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943197 RMS 0.004164764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442582 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35114 # 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 1.659234 -0.670027 -0.319034 2 1 0 1.336326 -1.259821 -1.167073 3 1 0 2.033191 -1.265393 0.502745 4 6 0 1.662641 0.661575 -0.319472 5 1 0 2.039764 1.255560 0.501867 6 1 0 1.342717 1.252461 -1.167884 7 6 0 -1.237964 0.734661 -0.273686 8 1 0 -1.803245 1.204433 -1.081487 9 6 0 -0.512078 1.473090 0.577165 10 1 0 -0.008440 1.062890 1.444103 11 1 0 -0.416161 2.545452 0.496107 12 6 0 -1.242054 -0.727988 -0.273969 13 1 0 -1.809913 -1.194272 -1.081984 14 6 0 -0.520371 -1.470799 0.576637 15 1 0 -0.014462 -1.063766 1.443741 16 1 0 -0.430431 -2.543645 0.495159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082265 0.000000 3 H 1.081492 1.809404 0.000000 4 C 1.331607 2.125247 2.127570 0.000000 5 H 2.127573 3.099569 2.520961 1.081497 0.000000 6 H 2.125250 2.512290 3.099571 1.082266 1.809407 7 C 3.220087 3.376843 3.911971 2.901887 3.408273 8 H 4.010448 3.992090 4.829914 3.589948 4.156723 9 C 3.179735 3.731993 3.739414 2.488356 2.562204 10 H 2.982078 3.744547 3.236559 2.462471 2.262758 11 H 3.912930 4.507492 4.530111 2.921571 2.774063 12 C 2.902217 2.780023 3.408712 3.220281 3.912379 13 H 3.590530 3.148072 4.157628 4.010515 4.830142 14 C 2.488803 2.555849 2.562876 3.180499 3.740711 15 H 2.462451 2.946085 2.262523 2.983018 3.238247 16 H 2.922338 2.744568 2.775504 3.913824 4.531652 6 7 8 9 10 6 H 0.000000 7 C 2.779859 0.000000 8 H 3.147514 1.092140 0.000000 9 C 2.556195 1.340200 2.119060 0.000000 10 H 2.946869 2.137818 3.101606 1.083280 0.000000 11 H 2.744876 2.132347 2.492215 1.079690 1.806356 12 C 3.376729 1.462654 2.168241 2.470230 2.771429 13 H 3.991610 2.168237 2.398715 3.398819 3.836822 14 C 3.732370 2.470231 3.398824 2.943900 2.726564 15 H 3.745320 2.771435 3.836827 2.726575 2.126665 16 H 4.507792 3.462734 4.291680 4.018402 3.753088 11 12 13 14 15 11 H 0.000000 12 C 3.462733 0.000000 13 H 4.291672 1.092141 0.000000 14 C 4.018410 1.340196 2.119058 0.000000 15 H 3.753109 2.137816 3.101606 1.083278 0.000000 16 H 5.089117 2.132347 2.492219 1.079688 1.806345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487081 3.3475441 2.2037413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2808850739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869634241924E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012597696 0.000180204 -0.004728797 2 1 0.000673666 -0.000023092 -0.000206827 3 1 0.000770916 -0.000030831 -0.000312309 4 6 0.012602832 -0.000250602 -0.004733061 5 1 0.000770665 0.000026675 -0.000312472 6 1 0.000674774 0.000019095 -0.000207531 7 6 -0.001349484 0.000450233 0.000243284 8 1 -0.000076095 -0.000119246 -0.000112103 9 6 -0.010648745 0.003809392 0.004398994 10 1 -0.000350065 0.000406181 0.000052468 11 1 -0.001615907 0.000372304 0.000672931 12 6 -0.001349202 -0.000442801 0.000242596 13 1 -0.000075474 0.000119508 -0.000111792 14 6 -0.010657018 -0.003749569 0.004390533 15 1 -0.000351384 -0.000404078 0.000051808 16 1 -0.001617175 -0.000363372 0.000672276 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602832 RMS 0.003736488 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327206 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61245 # 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 1.677378 -0.669715 -0.325793 2 1 0 1.348090 -1.260273 -1.170727 3 1 0 2.046778 -1.265918 0.497279 4 6 0 1.680792 0.661163 -0.326237 5 1 0 2.053346 1.256012 0.496398 6 1 0 1.354498 1.252842 -1.171548 7 6 0 -1.240025 0.735251 -0.273314 8 1 0 -1.804687 1.202453 -1.083406 9 6 0 -0.527327 1.478384 0.583429 10 1 0 -0.014618 1.069761 1.445422 11 1 0 -0.443793 2.552123 0.507415 12 6 0 -1.244114 -0.728567 -0.273598 13 1 0 -1.811344 -1.192287 -1.083898 14 6 0 -0.535632 -1.476008 0.582889 15 1 0 -0.020663 -1.070600 1.445050 16 1 0 -0.458087 -2.550165 0.506456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082175 0.000000 3 H 1.081370 1.808436 0.000000 4 C 1.330883 2.125034 2.127384 0.000000 5 H 2.127387 3.099740 2.521939 1.081375 0.000000 6 H 2.125037 2.513124 3.099740 1.082176 1.808437 7 C 3.238507 3.389071 3.924482 2.922235 3.421979 8 H 4.025391 4.001581 4.839959 3.607612 4.169301 9 C 3.209632 3.754263 3.763593 2.524110 2.591698 10 H 3.004303 3.759026 3.256337 2.485990 2.282940 11 H 3.946372 4.534465 4.558562 2.963877 2.813491 12 C 2.922551 2.794113 3.422421 3.238702 3.924881 13 H 3.608184 3.161358 4.170210 4.025462 4.840180 14 C 2.524525 2.582657 2.592356 3.210380 3.764867 15 H 2.485948 2.958335 2.282703 3.005230 3.258002 16 H 2.964615 2.781912 2.814911 3.947253 4.560086 6 7 8 9 10 6 H 0.000000 7 C 2.793971 0.000000 8 H 3.160816 1.092415 0.000000 9 C 2.583037 1.339474 2.118047 0.000000 10 H 2.959144 2.137188 3.101117 1.082994 0.000000 11 H 2.782247 2.131794 2.490854 1.079663 1.805947 12 C 3.388964 1.463824 2.167688 2.473643 2.775009 13 H 4.001112 2.167685 2.394750 3.400171 3.839603 14 C 3.754632 2.473645 3.400175 2.954403 2.737948 15 H 3.759792 2.775016 3.839609 2.737958 2.140370 16 H 4.534758 3.466039 4.292218 4.029879 3.765925 11 12 13 14 15 11 H 0.000000 12 C 3.466038 0.000000 13 H 4.292212 1.092417 0.000000 14 C 4.029885 1.339471 2.118046 0.000000 15 H 3.765942 2.137187 3.101117 1.082991 0.000000 16 H 5.102308 2.131793 2.490856 1.079662 1.805938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261743 3.2926811 2.1771964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9429738974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849766149684E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011321340 0.000116159 -0.004194088 2 1 0.000647431 -0.000017280 -0.000202159 3 1 0.000753546 -0.000023692 -0.000295303 4 6 0.011324855 -0.000179138 -0.004197421 5 1 0.000753288 0.000019656 -0.000295450 6 1 0.000648281 0.000013474 -0.000202759 7 6 -0.001358057 0.000327744 0.000267840 8 1 -0.000078978 -0.000103446 -0.000090739 9 6 -0.009460849 0.003203379 0.003850331 10 1 -0.000362457 0.000372981 0.000082089 11 1 -0.001459807 0.000302741 0.000588344 12 6 -0.001357518 -0.000320306 0.000267138 13 1 -0.000078414 0.000103764 -0.000090517 14 6 -0.009468204 -0.003150509 0.003843425 15 1 -0.000363742 -0.000370842 0.000081523 16 1 -0.001460715 -0.000294686 0.000587745 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324855 RMS 0.003331134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321218 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87377 # 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 1.695613 -0.669475 -0.332490 2 1 0 1.360629 -1.260657 -1.174647 3 1 0 2.061504 -1.266356 0.491517 4 6 0 1.699031 0.660822 -0.332939 5 1 0 2.068066 1.256372 0.490634 6 1 0 1.367053 1.253152 -1.175478 7 6 0 -1.242355 0.735724 -0.272865 8 1 0 -1.806316 1.200540 -1.085179 9 6 0 -0.542457 1.483335 0.589564 10 1 0 -0.021728 1.076736 1.447354 11 1 0 -0.471487 2.558306 0.518403 12 6 0 -1.246443 -0.729027 -0.273150 13 1 0 -1.812963 -1.190367 -1.085667 14 6 0 -0.550774 -1.480874 0.589013 15 1 0 -0.027797 -1.077533 1.446971 16 1 0 -0.485800 -2.556195 0.517432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082099 0.000000 3 H 1.081264 1.807584 0.000000 4 C 1.330301 2.124869 2.127235 0.000000 5 H 2.127238 3.099849 2.522737 1.081268 0.000000 6 H 2.124871 2.513818 3.099848 1.082098 1.807584 7 C 3.257268 3.402098 3.938030 2.942952 3.436989 8 H 4.040669 4.011862 4.850936 3.625551 4.182959 9 C 3.239403 3.776727 3.788275 2.559650 2.622238 10 H 3.027600 3.774812 3.277737 2.510665 2.305390 11 H 3.979813 4.561529 4.587461 3.006056 2.853968 12 C 2.943256 2.809297 3.437433 3.257463 3.938419 13 H 3.626114 3.175617 4.183871 4.040742 4.851148 14 C 2.560037 2.610068 2.622884 3.240135 3.789527 15 H 2.510604 2.972228 2.305152 3.028513 3.279380 16 H 3.006766 2.819725 2.855365 3.980680 4.588967 6 7 8 9 10 6 H 0.000000 7 C 2.809173 0.000000 8 H 3.175090 1.092685 0.000000 9 C 2.610477 1.338866 2.117092 0.000000 10 H 2.973060 2.136673 3.100613 1.082721 0.000000 11 H 2.820086 2.131231 2.489332 1.079659 1.805625 12 C 3.401998 1.464756 2.167043 2.476775 2.778640 13 H 4.011402 2.167040 2.390916 3.401362 3.842456 14 C 3.777088 2.476777 3.401365 2.964221 2.749183 15 H 3.775571 2.778648 3.842464 2.749193 2.154278 16 H 4.561813 3.468959 4.292457 4.040571 3.778665 11 12 13 14 15 11 H 0.000000 12 C 3.468958 0.000000 13 H 4.292452 1.092686 0.000000 14 C 4.040575 1.338864 2.117090 0.000000 15 H 3.778680 2.136672 3.100613 1.082719 0.000000 16 H 5.114521 2.131230 2.489332 1.079658 1.805617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050877 3.2381472 2.1508604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6060258962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832041855662E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010121969 0.000072417 -0.003694376 2 1 0.000608780 -0.000012748 -0.000191258 3 1 0.000721497 -0.000017776 -0.000274071 4 6 0.010124209 -0.000128502 -0.003696976 5 1 0.000721233 0.000013933 -0.000274198 6 1 0.000609405 0.000009194 -0.000191764 7 6 -0.001365947 0.000239095 0.000287363 8 1 -0.000077748 -0.000088495 -0.000074743 9 6 -0.008349595 0.002652316 0.003344861 10 1 -0.000364907 0.000331977 0.000102241 11 1 -0.001291888 0.000239517 0.000505189 12 6 -0.001365280 -0.000231632 0.000286646 13 1 -0.000077239 0.000088839 -0.000074596 14 6 -0.008355889 -0.002605880 0.003339267 15 1 -0.000366103 -0.000329853 0.000101755 16 1 -0.001292497 -0.000232402 0.000504662 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124209 RMS 0.002952794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002373137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13509 # 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 1.713973 -0.669290 -0.339127 2 1 0 1.373826 -1.260985 -1.178765 3 1 0 2.077283 -1.266715 0.485510 4 6 0 1.717394 0.660535 -0.339580 5 1 0 2.083838 1.256646 0.484624 6 1 0 1.380263 1.253403 -1.179607 7 6 0 -1.245003 0.736103 -0.272333 8 1 0 -1.808096 1.198707 -1.086860 9 6 0 -0.557473 1.487920 0.595571 10 1 0 -0.029763 1.083648 1.449864 11 1 0 -0.498883 2.563941 0.528969 12 6 0 -1.249090 -0.729391 -0.272620 13 1 0 -1.814731 -1.188525 -1.087346 14 6 0 -0.565801 -1.485376 0.595011 15 1 0 -0.035857 -1.084398 1.449471 16 1 0 -0.513212 -2.561680 0.527986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082033 0.000000 3 H 1.081173 1.806847 0.000000 4 C 1.329830 2.124738 2.127107 0.000000 5 H 2.127110 3.099911 2.523370 1.081176 0.000000 6 H 2.124740 2.514397 3.099910 1.082033 1.806846 7 C 3.276452 3.415882 3.952618 2.964124 3.453279 8 H 4.056290 4.022830 4.862799 3.643780 4.197627 9 C 3.269050 3.799299 3.813406 2.595014 2.653738 10 H 3.051867 3.791709 3.300579 2.536472 2.330005 11 H 4.012993 4.588405 4.616540 3.047821 2.895071 12 C 2.964419 2.825488 3.453727 3.276646 3.952996 13 H 3.644337 3.190691 4.198542 4.056364 4.863003 14 C 2.595377 2.637951 2.654372 3.269767 3.814638 15 H 2.536396 2.987644 2.329768 3.052767 3.302200 16 H 3.048504 2.857573 2.896446 4.013844 4.618027 6 7 8 9 10 6 H 0.000000 7 C 2.825379 0.000000 8 H 3.190176 1.092946 0.000000 9 C 2.638385 1.338352 2.116194 0.000000 10 H 2.988495 2.136249 3.100109 1.082465 0.000000 11 H 2.857959 2.130675 2.487732 1.079672 1.805378 12 C 3.415786 1.465500 2.166342 2.479629 2.782233 13 H 4.022376 2.166340 2.387242 3.402391 3.845298 14 C 3.799650 2.479631 3.402395 2.973308 2.760071 15 H 3.792461 2.782241 3.845306 2.760081 2.168054 16 H 4.588680 3.471513 4.292431 4.050406 3.791042 11 12 13 14 15 11 H 0.000000 12 C 3.471512 0.000000 13 H 4.292428 1.092947 0.000000 14 C 4.050409 1.338350 2.116192 0.000000 15 H 3.791055 2.136249 3.100109 1.082463 0.000000 16 H 5.125642 2.130674 2.487731 1.079671 1.805371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855025 3.1839269 2.1247322 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2706835375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000335 0.000001 0.000045 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816338724393E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009006595 0.000042576 -0.003232485 2 1 0.000562805 -0.000009275 -0.000176359 3 1 0.000679755 -0.000013024 -0.000250668 4 6 0.009007865 -0.000092315 -0.003234515 5 1 0.000679492 0.000009417 -0.000250777 6 1 0.000563243 0.000006006 -0.000176778 7 6 -0.001372304 0.000175077 0.000299861 8 1 -0.000074066 -0.000074353 -0.000062630 9 6 -0.007319325 0.002156462 0.002884777 10 1 -0.000360138 0.000286530 0.000115230 11 1 -0.001121332 0.000184352 0.000426556 12 6 -0.001371578 -0.000167587 0.000299141 13 1 -0.000073612 0.000074702 -0.000062543 14 6 -0.007324496 -0.002115921 0.002880266 15 1 -0.000361203 -0.000284456 0.000114821 16 1 -0.001121701 -0.000178190 0.000426103 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007865 RMS 0.002603367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441652 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39641 # 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 1.732494 -0.669148 -0.345701 2 1 0 1.387587 -1.261268 -1.183024 3 1 0 2.094051 -1.267002 0.479294 4 6 0 1.735916 0.660291 -0.346158 5 1 0 2.100599 1.256845 0.478406 6 1 0 1.394033 1.253606 -1.183875 7 6 0 -1.248026 0.736407 -0.271714 8 1 0 -1.810005 1.196976 -1.088493 9 6 0 -0.572369 1.492111 0.601449 10 1 0 -0.038730 1.090328 1.452930 11 1 0 -0.525649 2.568988 0.539033 12 6 0 -1.252111 -0.729679 -0.272002 13 1 0 -1.816629 -1.186785 -1.088976 14 6 0 -0.580707 -1.489484 0.600880 15 1 0 -0.044849 -1.091026 1.452528 16 1 0 -0.539990 -2.566580 0.538039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081978 0.000000 3 H 1.081096 1.806218 0.000000 4 C 1.329444 2.124633 2.126991 0.000000 5 H 2.126994 3.099940 2.523855 1.081099 0.000000 6 H 2.124635 2.514882 3.099938 1.081977 1.806218 7 C 3.296143 3.430401 3.968267 2.985841 3.470854 8 H 4.072279 4.034414 4.875531 3.662328 4.213263 9 C 3.298565 3.821894 3.838935 2.630222 2.686122 10 H 3.077022 3.809546 3.324715 2.563400 2.356725 11 H 4.045676 4.614847 4.645559 3.088910 2.936422 12 C 2.986128 2.842631 3.471305 3.296335 3.968634 13 H 3.662879 3.206462 4.214182 4.072352 4.875725 14 C 2.630563 2.666191 2.686747 3.299266 3.840147 15 H 2.563310 3.004495 2.356490 3.077907 3.326314 16 H 3.089568 2.895074 2.937776 4.046511 4.647026 6 7 8 9 10 6 H 0.000000 7 C 2.842536 0.000000 8 H 3.205958 1.093193 0.000000 9 C 2.666647 1.337914 2.115361 0.000000 10 H 3.005364 2.135896 3.099616 1.082229 0.000000 11 H 2.895483 2.130138 2.486127 1.079696 1.805196 12 C 3.430308 1.466093 2.165619 2.482200 2.785697 13 H 4.033965 2.165617 2.383771 3.403264 3.848046 14 C 3.822236 2.482202 3.403267 2.981607 2.770408 15 H 3.810289 2.785706 3.848054 2.770417 2.181363 16 H 4.615111 3.473721 4.292190 4.059315 3.802797 11 12 13 14 15 11 H 0.000000 12 C 3.473720 0.000000 13 H 4.292188 1.093194 0.000000 14 C 4.059317 1.337912 2.115359 0.000000 15 H 3.802808 2.135897 3.099616 1.082227 0.000000 16 H 5.135588 2.130137 2.486125 1.079695 1.805190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674794 3.1300023 2.0988118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9374670050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802515280334E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007977597 0.000022382 -0.002809332 2 1 0.000513163 -0.000006643 -0.000159145 3 1 0.000631982 -0.000009317 -0.000226506 4 6 0.007978150 -0.000066319 -0.002810923 5 1 0.000631726 0.000005975 -0.000226600 6 1 0.000513448 0.000003673 -0.000159487 7 6 -0.001374777 0.000128782 0.000304282 8 1 -0.000069280 -0.000061062 -0.000053132 9 6 -0.006371872 0.001715099 0.002470251 10 1 -0.000349647 0.000239422 0.000122463 11 1 -0.000955464 0.000137918 0.000354638 12 6 -0.001374034 -0.000121282 0.000303575 13 1 -0.000068882 0.000061405 -0.000053091 14 6 -0.006375910 -0.001679925 0.002466625 15 1 -0.000350552 -0.000237426 0.000122125 16 1 -0.000955649 -0.000132681 0.000354257 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978150 RMS 0.002283515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002497108 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65773 # 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 1.751202 -0.669041 -0.352209 2 1 0 1.401835 -1.261514 -1.187368 3 1 0 2.111759 -1.267227 0.472902 4 6 0 1.754625 0.660081 -0.352669 5 1 0 2.118299 1.256976 0.472011 6 1 0 1.408288 1.253769 -1.188228 7 6 0 -1.251480 0.736653 -0.271008 8 1 0 -1.812044 1.195375 -1.090104 9 6 0 -0.587130 1.495873 0.607195 10 1 0 -0.048634 1.096609 1.456528 11 1 0 -0.551487 2.573415 0.548539 12 6 0 -1.255563 -0.729906 -0.271297 13 1 0 -1.818657 -1.185173 -1.090586 14 6 0 -0.595476 -1.493165 0.606617 15 1 0 -0.054777 -1.097251 1.456117 16 1 0 -0.565837 -2.570866 0.547534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.081034 1.805691 0.000000 4 C 1.329127 2.124550 2.126882 0.000000 5 H 2.126885 3.099944 2.524211 1.081036 0.000000 6 H 2.124551 2.515292 3.099942 1.081930 1.805690 7 C 3.316424 3.445645 3.985010 3.008189 3.489731 8 H 4.088674 4.046576 4.889132 3.681233 4.229845 9 C 3.327928 3.844427 3.864810 2.665277 2.719318 10 H 3.102976 3.828157 3.350005 2.591427 2.385496 11 H 4.077652 4.640638 4.674305 3.129085 2.977688 12 C 3.008469 2.860691 3.490186 3.316612 3.985366 13 H 3.681778 3.222850 4.230767 4.088744 4.889317 14 C 2.665601 2.694679 2.719936 3.328615 3.866002 15 H 2.591326 3.022700 2.385264 3.103846 3.351583 16 H 3.129720 2.931897 2.979021 4.078471 4.675752 6 7 8 9 10 6 H 0.000000 7 C 2.860606 0.000000 8 H 3.222356 1.093424 0.000000 9 C 2.695153 1.337541 2.114600 0.000000 10 H 3.023583 2.135599 3.099145 1.082015 0.000000 11 H 2.932327 2.129635 2.484582 1.079726 1.805066 12 C 3.445552 1.466564 2.164907 2.484480 2.788944 13 H 4.046128 2.164905 2.380557 3.403987 3.850623 14 C 3.844761 2.484482 3.403989 2.989049 2.779984 15 H 3.828892 2.788953 3.850631 2.779992 2.193868 16 H 4.640891 3.475600 4.291789 4.067232 3.813677 11 12 13 14 15 11 H 0.000000 12 C 3.475598 0.000000 13 H 4.291787 1.093425 0.000000 14 C 4.067233 1.337539 2.114599 0.000000 15 H 3.813687 2.135600 3.099145 1.082014 0.000000 16 H 5.144301 2.129634 2.484580 1.079726 1.805061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510873 3.0763654 2.0731043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6068721885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790418673268E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007034670 0.000008939 -0.002424755 2 1 0.000462466 -0.000004659 -0.000140880 3 1 0.000580928 -0.000006501 -0.000202564 4 6 0.007034720 -0.000047599 -0.002426010 5 1 0.000580685 0.000003437 -0.000202646 6 1 0.000462631 0.000001988 -0.000141157 7 6 -0.001370296 0.000095131 0.000300364 8 1 -0.000064462 -0.000048747 -0.000045216 9 6 -0.005507768 0.001327546 0.002100296 10 1 -0.000334247 0.000193008 0.000124748 11 1 -0.000799955 0.000100106 0.000290896 12 6 -0.001369561 -0.000087650 0.000299682 13 1 -0.000064116 0.000049077 -0.000045208 14 6 -0.005510711 -0.001297228 0.002097397 15 1 -0.000334980 -0.000191113 0.000124474 16 1 -0.000800003 -0.000095734 0.000290579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034720 RMS 0.001993160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91904 # 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 1.770119 -0.668962 -0.358639 2 1 0 1.416501 -1.261731 -1.191745 3 1 0 2.130360 -1.267397 0.466361 4 6 0 1.773541 0.659898 -0.359103 5 1 0 2.136892 1.257048 0.465468 6 1 0 1.422959 1.253901 -1.192612 7 6 0 -1.255421 0.736850 -0.270218 8 1 0 -1.814235 1.193931 -1.091703 9 6 0 -0.601733 1.499169 0.612801 10 1 0 -0.059455 1.102326 1.460619 11 1 0 -0.576142 2.577206 0.557460 12 6 0 -1.259502 -0.730082 -0.270509 13 1 0 -1.820837 -1.183719 -1.092186 14 6 0 -0.610086 -1.496381 0.612216 15 1 0 -0.065620 -1.102906 1.460201 16 1 0 -0.590498 -2.574522 0.556446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081890 0.000000 3 H 1.080983 1.805255 0.000000 4 C 1.328864 2.124483 2.126776 0.000000 5 H 2.126779 3.099930 2.524454 1.080986 0.000000 6 H 2.124484 2.515641 3.099928 1.081890 1.805254 7 C 3.337368 3.461605 4.002883 3.031244 3.509933 8 H 4.105527 4.059303 4.903625 3.700545 4.247372 9 C 3.357108 3.866811 3.890973 2.700167 2.753252 10 H 3.129617 3.847369 3.376304 2.620498 2.416238 11 H 4.108745 4.665596 4.702599 3.168150 3.018582 12 C 3.031519 2.879638 3.510392 3.337550 4.003228 13 H 3.701086 3.239808 4.248298 4.105592 4.903799 14 C 2.700474 2.723305 2.753862 3.357779 3.892145 15 H 2.620387 3.042158 2.416010 3.130473 3.377860 16 H 3.168762 2.967766 3.019894 4.109547 4.704026 6 7 8 9 10 6 H 0.000000 7 C 2.879562 0.000000 8 H 3.239322 1.093634 0.000000 9 C 2.723794 1.337222 2.113922 0.000000 10 H 3.043052 2.135346 3.098709 1.081825 0.000000 11 H 2.968215 2.129174 2.483156 1.079760 1.804975 12 C 3.461511 1.466938 2.164236 2.486455 2.791887 13 H 4.058853 2.164234 2.377659 3.404568 3.852957 14 C 3.867135 2.486457 3.404570 2.995562 2.788594 15 H 3.848094 2.791895 3.852964 2.788602 2.205241 16 H 4.665837 3.477165 4.291290 4.074096 3.823446 11 12 13 14 15 11 H 0.000000 12 C 3.477164 0.000000 13 H 4.291288 1.093634 0.000000 14 C 4.074097 1.337220 2.113921 0.000000 15 H 3.823454 2.135347 3.098708 1.081824 0.000000 16 H 5.151748 2.129173 2.483154 1.079760 1.804971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363980 3.0230268 2.0476216 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794253507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779890427786E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006176001 0.000000220 -0.002077982 2 1 0.000412555 -0.000003159 -0.000122497 3 1 0.000528716 -0.000004410 -0.000179530 4 6 0.006175712 -0.000034109 -0.002078979 5 1 0.000528491 0.000001629 -0.000179602 6 1 0.000412629 0.000000779 -0.000122719 7 6 -0.001355766 0.000070466 0.000288649 8 1 -0.000060386 -0.000037584 -0.000038109 9 6 -0.004726764 0.000993396 0.001773133 10 1 -0.000314490 0.000149294 0.000122603 11 1 -0.000658929 0.000070241 0.000236100 12 6 -0.001355051 -0.000063056 0.000288006 13 1 -0.000060092 0.000037902 -0.000038125 14 6 -0.004728696 -0.000967436 0.001770825 15 1 -0.000315048 -0.000147523 0.000122385 16 1 -0.000658881 -0.000066650 0.000235839 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176001 RMS 0.001731731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508924 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18035 # 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 1.789257 -0.668905 -0.364979 2 1 0 1.431522 -1.261925 -1.196103 3 1 0 2.149815 -1.267523 0.459700 4 6 0 1.792677 0.659736 -0.365446 5 1 0 2.156337 1.257071 0.458804 6 1 0 1.437982 1.254007 -1.196978 7 6 0 -1.259901 0.737010 -0.269352 8 1 0 -1.816629 1.192676 -1.093281 9 6 0 -0.616147 1.501967 0.618259 10 1 0 -0.071135 1.107329 1.465143 11 1 0 -0.599421 2.580355 0.565802 12 6 0 -1.263978 -0.730217 -0.269645 13 1 0 -1.823221 -1.182450 -1.093764 14 6 0 -0.624505 -1.499099 0.617667 15 1 0 -0.077319 -1.107844 1.464717 16 1 0 -0.613779 -2.577543 0.564778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081857 0.000000 3 H 1.080945 1.804898 0.000000 4 C 1.328645 2.124430 2.126673 0.000000 5 H 2.126676 3.099905 2.524603 1.080946 0.000000 6 H 2.124431 2.515941 3.099903 1.081856 1.804897 7 C 3.359033 3.478270 4.021918 3.055068 3.531480 8 H 4.122902 4.072606 4.919045 3.720331 4.265861 9 C 3.386061 3.888953 3.917366 2.734860 2.787842 10 H 3.156804 3.866984 3.403447 2.650508 2.448831 11 H 4.138820 4.689579 4.730298 3.205953 3.058878 12 C 3.055339 2.899441 3.531944 3.359210 4.022252 13 H 3.720867 3.257321 4.266790 4.122962 4.919208 14 C 2.735153 2.751955 2.788446 3.386717 3.918519 15 H 2.650388 3.062728 2.448608 3.157644 3.404982 16 H 3.206545 3.002467 3.060171 4.139604 4.731706 6 7 8 9 10 6 H 0.000000 7 C 2.899370 0.000000 8 H 3.256840 1.093818 0.000000 9 C 2.752456 1.336949 2.113336 0.000000 10 H 3.063631 2.135128 3.098317 1.081660 0.000000 11 H 3.002933 2.128765 2.481895 1.079793 1.804912 12 C 3.478173 1.467233 2.163635 2.488113 2.794448 13 H 4.072152 2.163634 2.375136 3.405018 3.854984 14 C 3.889265 2.488114 3.405019 3.001078 2.796051 15 H 3.867699 2.794455 3.854990 2.796058 2.215181 16 H 4.689807 3.478435 4.290753 4.079861 3.831893 11 12 13 14 15 11 H 0.000000 12 C 3.478433 0.000000 13 H 4.290752 1.093819 0.000000 14 C 4.079862 1.336948 2.113334 0.000000 15 H 3.831900 2.135129 3.098316 1.081659 0.000000 16 H 5.157919 2.128764 2.481893 1.079793 1.804909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234768 2.9700220 2.0223814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9556949669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770771282206E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005398909 -0.000005223 -0.001767837 2 1 0.000364685 -0.000002011 -0.000104661 3 1 0.000477022 -0.000002884 -0.000157900 4 6 0.005398405 -0.000024371 -0.001768636 5 1 0.000476816 0.000000380 -0.000157964 6 1 0.000364694 -0.000000092 -0.000104838 7 6 -0.001328700 0.000052193 0.000270497 8 1 -0.000057518 -0.000027770 -0.000031325 9 6 -0.004027903 0.000712280 0.001486316 10 1 -0.000290953 0.000109947 0.000116523 11 1 -0.000534996 0.000047303 0.000190327 12 6 -0.001328008 -0.000044920 0.000269902 13 1 -0.000057272 0.000028079 -0.000031358 14 6 -0.004028949 -0.000690197 0.001484489 15 1 -0.000291349 -0.000108319 0.000116351 16 1 -0.000534884 -0.000044395 0.000190113 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398909 RMS 0.001498263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002464335 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44165 # 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 1.808616 -0.668866 -0.371209 2 1 0 1.446830 -1.262099 -1.200388 3 1 0 2.170082 -1.267612 0.452942 4 6 0 1.812034 0.659591 -0.371679 5 1 0 2.176594 1.257054 0.452044 6 1 0 1.453291 1.254093 -1.201270 7 6 0 -1.264958 0.737139 -0.268419 8 1 0 -1.819306 1.191633 -1.094804 9 6 0 -0.630336 1.504241 0.623556 10 1 0 -0.083565 1.111497 1.470007 11 1 0 -0.621203 2.582871 0.573597 12 6 0 -1.269033 -0.730319 -0.268714 13 1 0 -1.825888 -1.181393 -1.095288 14 6 0 -0.638697 -1.501296 0.622957 15 1 0 -0.089764 -1.111943 1.469574 16 1 0 -0.635559 -2.579939 0.572564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.080916 1.804613 0.000000 4 C 1.328462 2.124389 2.126572 0.000000 5 H 2.126575 3.099874 2.524674 1.080918 0.000000 6 H 2.124389 2.516201 3.099872 1.081828 1.804612 7 C 3.381461 3.495614 4.042139 3.079701 3.554386 8 H 4.140877 4.086514 4.935446 3.740670 4.285351 9 C 3.414739 3.910758 3.943935 2.769313 2.823008 10 H 3.184356 3.886783 3.431255 2.681291 2.483094 11 H 4.167790 4.712492 4.757315 3.242405 3.098425 12 C 3.079968 2.920055 3.554854 3.381631 4.042461 13 H 3.741202 3.275399 4.286284 4.140931 4.935597 14 C 2.769593 2.780508 2.823607 3.415379 3.945069 15 H 2.681165 3.084213 2.482877 3.185182 3.432767 16 H 3.242977 3.035854 3.099700 4.168557 4.758702 6 7 8 9 10 6 H 0.000000 7 C 2.919988 0.000000 8 H 3.274924 1.093974 0.000000 9 C 2.781019 1.336716 2.112849 0.000000 10 H 3.085123 2.134938 3.097979 1.081520 0.000000 11 H 3.036335 2.128412 2.480837 1.079825 1.804867 12 C 3.495511 1.467464 2.163128 2.489445 2.796564 13 H 4.086054 2.163127 2.373035 3.405348 3.856653 14 C 3.911059 2.489447 3.405350 3.005548 2.802205 15 H 3.887487 2.796571 3.856659 2.802211 2.223449 16 H 4.712705 3.479426 4.290237 4.084502 3.838855 11 12 13 14 15 11 H 0.000000 12 C 3.479425 0.000000 13 H 4.290236 1.093974 0.000000 14 C 4.084502 1.336715 2.112848 0.000000 15 H 3.838861 2.134938 3.097978 1.081520 0.000000 16 H 5.162830 2.128411 2.480836 1.079825 1.804864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123682 2.9174131 1.9974036 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6362606965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762905476606E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004700127 -0.000008444 -0.001492841 2 1 0.000319656 -0.000001112 -0.000087802 3 1 0.000427165 -0.000001775 -0.000138026 4 6 0.004699509 -0.000017305 -0.001493491 5 1 0.000426983 -0.000000465 -0.000138083 6 1 0.000319620 -0.000000733 -0.000087943 7 6 -0.001287749 0.000038529 0.000247989 8 1 -0.000055988 -0.000019465 -0.000024668 9 6 -0.003409308 0.000483354 0.001236786 10 1 -0.000264412 0.000076228 0.000107147 11 1 -0.000429298 0.000030144 0.000153003 12 6 -0.001287097 -0.000031468 0.000247452 13 1 -0.000055786 0.000019770 -0.000024708 14 6 -0.003409612 -0.000464687 0.001235340 15 1 -0.000264664 -0.000074754 0.000107017 16 1 -0.000429147 -0.000027817 0.000152828 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700127 RMS 0.001291417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002401263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70295 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828189 -0.668843 -0.377307 2 1 0 1.462351 -1.262258 -1.204546 3 1 0 2.191129 -1.267672 0.446110 4 6 0 1.831604 0.659461 -0.377780 5 1 0 2.197631 1.257003 0.445209 6 1 0 1.468810 1.254161 -1.205434 7 6 0 -1.270621 0.737244 -0.267429 8 1 0 -1.822370 1.190818 -1.096221 9 6 0 -0.644267 1.505986 0.628672 10 1 0 -0.096590 1.114757 1.475091 11 1 0 -0.641450 2.584777 0.580898 12 6 0 -1.274692 -0.730393 -0.267726 13 1 0 -1.828942 -1.180561 -1.096707 14 6 0 -0.652627 -1.502964 0.628067 15 1 0 -0.102799 -1.115130 1.474653 16 1 0 -0.655801 -2.581735 0.579856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081805 0.000000 3 H 1.080897 1.804387 0.000000 4 C 1.328309 2.124357 2.126475 0.000000 5 H 2.126477 3.099839 2.524684 1.080899 0.000000 6 H 2.124357 2.516427 3.099837 1.081804 1.804386 7 C 3.404670 3.513592 4.063562 3.105161 3.578655 8 H 4.159538 4.101062 4.952891 3.761652 4.305902 9 C 3.443096 3.932137 3.970639 2.803477 2.858677 10 H 3.212069 3.906527 3.459542 2.712629 2.518798 11 H 4.195631 4.734286 4.783622 3.277484 3.137160 12 C 3.105426 2.941414 3.579127 3.404832 4.063871 13 H 3.762180 3.294073 4.306837 4.159584 4.953031 14 C 2.803745 2.808834 2.859270 3.443722 3.971754 15 H 2.712498 3.106356 2.518586 3.212879 3.461033 16 H 3.278037 3.067846 3.138417 4.196380 4.784989 6 7 8 9 10 6 H 0.000000 7 C 2.941350 0.000000 8 H 3.293601 1.094099 0.000000 9 C 2.809351 1.336517 2.112466 0.000000 10 H 3.107270 2.134769 3.097700 1.081405 0.000000 11 H 3.068341 2.128119 2.480004 1.079852 1.804831 12 C 3.513482 1.467643 2.162731 2.490453 2.798199 13 H 4.100593 2.162730 2.371388 3.405572 3.857937 14 C 3.932425 2.490455 3.405573 3.008962 2.806972 15 H 3.907220 2.798204 3.857942 2.806977 2.229896 16 H 4.734484 3.480161 4.289787 4.088029 3.844245 11 12 13 14 15 11 H 0.000000 12 C 3.480160 0.000000 13 H 4.289786 1.094099 0.000000 14 C 4.088029 1.336516 2.112465 0.000000 15 H 3.844250 2.134770 3.097700 1.081404 0.000000 16 H 5.166533 2.128118 2.480003 1.079852 1.804828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030788 2.8652851 1.9727048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3216463552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756144495191E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004075896 -0.000010216 -0.001251202 2 1 0.000277906 -0.000000376 -0.000072155 3 1 0.000380160 -0.000000955 -0.000120148 4 6 0.004075231 -0.000012112 -0.001251735 5 1 0.000379999 -0.000001035 -0.000120198 6 1 0.000277842 -0.000001231 -0.000072266 7 6 -0.001233019 0.000028219 0.000223618 8 1 -0.000055642 -0.000012762 -0.000018169 9 6 -0.002867920 0.000304717 0.001021008 10 1 -0.000235872 0.000048903 0.000095339 11 1 -0.000341601 0.000017672 0.000123010 12 6 -0.001232403 -0.000021448 0.000223135 13 1 -0.000055479 0.000013068 -0.000018212 14 6 -0.002867663 -0.000289028 0.001019872 15 1 -0.000236006 -0.000047591 0.000095239 16 1 -0.000341429 -0.000015826 0.000122866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075896 RMS 0.001109511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335457 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96425 # 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 1.847962 -0.668832 -0.383249 2 1 0 1.477998 -1.262402 -1.208514 3 1 0 2.212936 -1.267711 0.439218 4 6 0 1.851374 0.659342 -0.383724 5 1 0 2.219427 1.256928 0.438313 6 1 0 1.484453 1.254215 -1.209409 7 6 0 -1.276900 0.737331 -0.266386 8 1 0 -1.825944 1.190231 -1.097464 9 6 0 -0.657905 1.507220 0.633584 10 1 0 -0.110010 1.117096 1.480253 11 1 0 -0.660201 2.586120 0.587756 12 6 0 -1.280968 -0.730446 -0.266685 13 1 0 -1.832507 -1.179954 -1.097954 14 6 0 -0.666264 -1.504124 0.632974 15 1 0 -0.116225 -1.117395 1.479810 16 1 0 -0.674545 -2.582976 0.586705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081786 0.000000 3 H 1.080886 1.804213 0.000000 4 C 1.328179 2.124333 2.126381 0.000000 5 H 2.126383 3.099804 2.524648 1.080887 0.000000 6 H 2.124333 2.516626 3.099802 1.081786 1.804213 7 C 3.428661 3.532138 4.086199 3.131444 3.604287 8 H 4.178972 4.116281 4.971461 3.783376 4.327596 9 C 3.471099 3.953001 3.997468 2.837304 2.894792 10 H 3.239728 3.925972 3.488143 2.744263 2.555674 11 H 4.222375 4.754956 4.809262 3.311231 3.175113 12 C 3.131707 2.963429 3.604764 3.428815 4.086495 13 H 3.783901 3.313376 4.328534 4.179008 4.971587 14 C 2.837561 2.836788 2.895380 3.471708 3.998564 15 H 2.744126 3.128843 2.555468 3.240524 3.489612 16 H 3.311767 3.098414 3.176353 4.223106 4.810609 6 7 8 9 10 6 H 0.000000 7 C 2.963365 0.000000 8 H 3.312907 1.094193 0.000000 9 C 2.837311 1.336349 2.112185 0.000000 10 H 3.129760 2.134619 3.097484 1.081312 0.000000 11 H 3.098921 2.127885 2.479401 1.079875 1.804797 12 C 3.532019 1.467783 2.162450 2.491152 2.799348 13 H 4.115802 2.162449 2.370194 3.405704 3.858832 14 C 3.953276 2.491154 3.405704 3.011356 2.810355 15 H 3.926652 2.799352 3.858836 2.810359 2.234499 16 H 4.755138 3.480666 4.289433 4.090499 3.848072 11 12 13 14 15 11 H 0.000000 12 C 3.480665 0.000000 13 H 4.289433 1.094194 0.000000 14 C 4.090499 1.336348 2.112184 0.000000 15 H 3.848076 2.134620 3.097484 1.081311 0.000000 16 H 5.169116 2.127885 2.479400 1.079875 1.804795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955628 2.8137397 1.9482920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0122355559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750350051731E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003521916 -0.000011105 -0.001040776 2 1 0.000239608 0.000000268 -0.000057788 3 1 0.000336722 -0.000000313 -0.000104416 4 6 0.003521264 -0.000008192 -0.001041224 5 1 0.000336580 -0.000001448 -0.000104461 6 1 0.000239526 -0.000001656 -0.000057875 7 6 -0.001166077 0.000020399 0.000199819 8 1 -0.000056117 -0.000007652 -0.000012015 9 6 -0.002399311 0.000172901 0.000835198 10 1 -0.000206481 0.000028171 0.000082104 11 1 -0.000270564 0.000008955 0.000098942 12 6 -0.001165509 -0.000013988 0.000199400 13 1 -0.000055986 0.000007962 -0.000012059 14 6 -0.002398656 -0.000159779 0.000834298 15 1 -0.000206529 -0.000027028 0.000082030 16 1 -0.000270386 -0.000007495 0.000098825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521916 RMS 0.000950564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22556 # 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 1.867918 -0.668832 -0.389009 2 1 0 1.493662 -1.262534 -1.212223 3 1 0 2.235506 -1.267736 0.432270 4 6 0 1.871325 0.659232 -0.389486 5 1 0 2.241986 1.256834 0.431361 6 1 0 1.500113 1.254256 -1.213124 7 6 0 -1.283794 0.737404 -0.265288 8 1 0 -1.830159 1.189857 -1.098460 9 6 0 -0.671225 1.507991 0.638261 10 1 0 -0.123604 1.118573 1.485340 11 1 0 -0.677562 2.586968 0.594207 12 6 0 -1.287859 -0.730481 -0.265590 13 1 0 -1.836714 -1.179557 -1.098952 14 6 0 -0.679579 -1.504823 0.637646 15 1 0 -0.129820 -1.118796 1.484892 16 1 0 -0.691896 -2.583729 0.593149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081772 0.000000 3 H 1.080882 1.804083 0.000000 4 C 1.328068 2.124315 2.126291 0.000000 5 H 2.126293 3.099770 2.524578 1.080883 0.000000 6 H 2.124314 2.516799 3.099768 1.081772 1.804082 7 C 3.453418 3.551155 4.110066 3.158530 3.631288 8 H 4.199263 4.132185 4.991244 3.805941 4.350540 9 C 3.498727 3.973266 4.024447 2.870752 2.931328 10 H 3.267133 3.944879 3.516934 2.775915 2.593453 11 H 4.248107 4.774523 4.834348 3.343746 3.212403 12 C 3.158791 2.985977 3.631769 3.453562 4.110348 13 H 3.806462 3.333335 4.351481 4.199290 4.991357 14 C 2.871000 2.864210 2.931912 3.499320 4.025524 15 H 2.775775 3.151315 2.593253 3.267913 3.518381 16 H 3.344265 3.127553 3.213627 4.248819 4.835676 6 7 8 9 10 6 H 0.000000 7 C 2.985912 0.000000 8 H 3.332867 1.094259 0.000000 9 C 2.864737 1.336206 2.111998 0.000000 10 H 3.152233 2.134486 3.097326 1.081239 0.000000 11 H 3.128072 2.127706 2.479016 1.079894 1.804763 12 C 3.551026 1.467890 2.162280 2.491574 2.800044 13 H 4.131694 2.162280 2.369423 3.405758 3.859367 14 C 3.973528 2.491575 3.405759 3.012826 2.812454 15 H 3.945547 2.800047 3.859370 2.812458 2.237378 16 H 4.774688 3.480974 4.289187 4.092021 3.850455 11 12 13 14 15 11 H 0.000000 12 C 3.480973 0.000000 13 H 4.289187 1.094260 0.000000 14 C 4.092021 1.336206 2.111997 0.000000 15 H 3.850458 2.134486 3.097326 1.081239 0.000000 16 H 5.170716 2.127706 2.479014 1.079894 1.804761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897144 2.7628848 1.9241572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7082027736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745396065713E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003033364 -0.000011526 -0.000859104 2 1 0.000204759 0.000000887 -0.000044636 3 1 0.000297282 0.000000253 -0.000090908 4 6 0.003032747 -0.000005103 -0.000859481 5 1 0.000297159 -0.000001807 -0.000090948 6 1 0.000204671 -0.000002076 -0.000044705 7 6 -0.001089677 0.000014456 0.000178478 8 1 -0.000056962 -0.000004019 -0.000006437 9 6 -0.001997712 0.000082608 0.000675637 10 1 -0.000177403 0.000013673 0.000068462 11 1 -0.000214088 0.000003227 0.000079386 12 6 -0.001089156 -0.000008459 0.000178116 13 1 -0.000056857 0.000004333 -0.000006478 14 6 -0.001996824 -0.000071681 0.000674923 15 1 -0.000177392 -0.000012692 0.000068406 16 1 -0.000213911 -0.000002073 0.000079289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033364 RMS 0.000812403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48686 # 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 1.888037 -0.668840 -0.394560 2 1 0 1.509214 -1.262655 -1.215589 3 1 0 2.258872 -1.267751 0.425254 4 6 0 1.891439 0.659130 -0.395039 5 1 0 2.265342 1.256726 0.424342 6 1 0 1.515658 1.254286 -1.216495 7 6 0 -1.291294 0.737466 -0.264123 8 1 0 -1.835145 1.189665 -1.099129 9 6 0 -0.684207 1.508376 0.642666 10 1 0 -0.137140 1.119316 1.490197 11 1 0 -0.693682 2.587409 0.600254 12 6 0 -1.295355 -0.730501 -0.264427 13 1 0 -1.841692 -1.179338 -1.099625 14 6 0 -0.692554 -1.505136 0.642046 15 1 0 -0.143354 -1.119464 1.489745 16 1 0 -0.708003 -2.584082 0.599188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.080883 1.803990 0.000000 4 C 1.327974 2.124301 2.126208 0.000000 5 H 2.126209 3.099740 2.524486 1.080884 0.000000 6 H 2.124301 2.516949 3.099738 1.081762 1.803989 7 C 3.478915 3.570520 4.135192 3.186387 3.659682 8 H 4.220490 4.148756 5.012346 3.829443 4.374866 9 C 3.525981 3.992846 4.051649 2.903791 2.968304 10 H 3.294108 3.963022 3.545852 2.807315 2.631890 11 H 4.272947 4.793018 4.859059 3.375162 3.249227 12 C 3.186647 3.008904 3.660168 3.479050 4.135461 13 H 3.829961 3.353947 4.375808 4.220506 5.012446 14 C 2.904030 2.890914 2.968883 3.526558 4.052706 15 H 2.807172 3.173376 2.631695 3.294873 3.547277 16 H 3.375664 3.155255 3.250435 4.273641 4.860366 6 7 8 9 10 6 H 0.000000 7 C 3.008836 0.000000 8 H 3.353481 1.094300 0.000000 9 C 2.891444 1.336085 2.111891 0.000000 10 H 3.174293 2.134366 3.097221 1.081184 0.000000 11 H 3.155785 2.127575 2.478816 1.079907 1.804725 12 C 3.570379 1.467972 2.162207 2.491765 2.800355 13 H 4.148251 2.162207 2.369012 3.405753 3.859596 14 C 3.993092 2.491765 3.405754 3.013524 2.813466 15 H 3.963677 2.800358 3.859599 2.813469 2.238788 16 H 4.793166 3.481122 4.289044 4.092758 3.851615 11 12 13 14 15 11 H 0.000000 12 C 3.481122 0.000000 13 H 4.289044 1.094301 0.000000 14 C 4.092758 1.336085 2.111891 0.000000 15 H 3.851617 2.134366 3.097221 1.081183 0.000000 16 H 5.171511 2.127575 2.478815 1.079907 1.804724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853721 2.7128261 1.9002770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4094948747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741169496022E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002604997 -0.000011797 -0.000703465 2 1 0.000173246 0.000001554 -0.000032524 3 1 0.000261991 0.000000839 -0.000079662 4 6 0.002604438 -0.000002494 -0.000703789 5 1 0.000261884 -0.000002208 -0.000079697 6 1 0.000173155 -0.000002564 -0.000032578 7 6 -0.001007250 0.000009899 0.000160538 8 1 -0.000057761 -0.000001652 -0.000001609 9 6 -0.001656353 0.000026836 0.000539014 10 1 -0.000149635 0.000004562 0.000055269 11 1 -0.000169731 -0.000000155 0.000063165 12 6 -0.001006776 -0.000004354 0.000160230 13 1 -0.000057678 0.000001971 -0.000001645 14 6 -0.001655372 -0.000017769 0.000538442 15 1 -0.000149589 -0.000003735 0.000055226 16 1 -0.000169565 0.000001068 0.000063085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604997 RMS 0.000692814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002262258 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74816 # 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 1.908301 -0.668855 -0.399875 2 1 0 1.524487 -1.262764 -1.218508 3 1 0 2.283111 -1.267762 0.418141 4 6 0 1.911699 0.659034 -0.400357 5 1 0 2.289570 1.256610 0.417226 6 1 0 1.530925 1.254305 -1.219419 7 6 0 -1.299384 0.737519 -0.262873 8 1 0 -1.841027 1.189614 -1.099398 9 6 0 -0.696833 1.508470 0.646753 10 1 0 -0.150394 1.119500 1.494679 11 1 0 -0.708724 2.587547 0.605863 12 6 0 -1.303441 -0.730511 -0.263179 13 1 0 -1.847567 -1.179255 -1.099897 14 6 0 -0.705172 -1.505161 0.646129 15 1 0 -0.156602 -1.119574 1.494224 16 1 0 -0.723031 -2.584138 0.604789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080890 1.803928 0.000000 4 C 1.327893 2.124291 2.126130 0.000000 5 H 2.126131 3.099713 2.524380 1.080891 0.000000 6 H 2.124291 2.517078 3.099712 1.081758 1.803928 7 C 3.505125 3.590072 4.161635 3.214982 3.689523 8 H 4.242723 4.165937 5.034892 3.853975 4.400735 9 C 3.552872 4.011633 4.079190 2.936396 3.005781 10 H 3.320508 3.980175 3.574899 2.838207 2.670792 11 H 4.297031 4.810453 4.883618 3.405621 3.285840 12 C 3.215241 3.032016 3.690013 3.505250 4.161890 13 H 3.854489 3.375173 4.401679 4.242728 5.034978 14 C 2.936626 2.916678 3.006356 3.553433 4.080227 15 H 2.838060 3.194601 2.670602 3.321257 3.576302 16 H 3.406107 3.181474 3.287031 4.297707 4.884904 6 7 8 9 10 6 H 0.000000 7 C 3.031946 0.000000 8 H 3.374707 1.094322 0.000000 9 C 2.917208 1.335983 2.111846 0.000000 10 H 3.195518 2.134262 3.097158 1.081143 0.000000 11 H 3.182014 2.127483 2.478758 1.079917 1.804685 12 C 3.589919 1.468036 2.162207 2.491783 2.800378 13 H 4.165418 2.162207 2.368878 3.405707 3.859597 14 C 4.011864 2.491784 3.405707 3.013642 2.813655 15 H 3.980818 2.800381 3.859599 2.813657 2.239082 16 H 4.810582 3.481154 4.288983 4.092907 3.851850 11 12 13 14 15 11 H 0.000000 12 C 3.481153 0.000000 13 H 4.288983 1.094323 0.000000 14 C 4.092907 1.335983 2.111845 0.000000 15 H 3.851852 2.134262 3.097158 1.081143 0.000000 16 H 5.171705 2.127482 2.478757 1.079917 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823391 2.6636612 1.8766177 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1158913824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000218 -0.000001 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737570119809E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002231307 -0.000012180 -0.000571009 2 1 0.000144932 0.000002361 -0.000021184 3 1 0.000230784 0.000001558 -0.000070718 4 6 0.002230811 -0.000000073 -0.000571289 5 1 0.000230690 -0.000002764 -0.000070747 6 1 0.000144843 -0.000003209 -0.000021227 7 6 -0.000922361 0.000006386 0.000145980 8 1 -0.000058215 -0.000000282 0.000002383 9 6 -0.001367951 -0.000002562 0.000422552 10 1 -0.000123925 -0.000000339 0.000043122 11 1 -0.000135067 -0.000001783 0.000049477 12 6 -0.000921941 -0.000001309 0.000145723 13 1 -0.000058148 0.000000602 0.000002351 14 6 -0.001366978 0.000010061 0.000422085 15 1 -0.000123864 0.000001023 0.000043089 16 1 -0.000134918 0.000002510 0.000049411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231307 RMS 0.000589665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002395033 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00947 # 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 1.928692 -0.668876 -0.404924 2 1 0 1.539273 -1.262862 -1.220852 3 1 0 2.308347 -1.267773 0.410877 4 6 0 1.932085 0.658943 -0.405409 5 1 0 2.314795 1.256488 0.409957 6 1 0 1.545703 1.254316 -1.221768 7 6 0 -1.308050 0.737567 -0.261512 8 1 0 -1.847923 1.189656 -1.099195 9 6 0 -0.709088 1.508375 0.650475 10 1 0 -0.163153 1.119322 1.498649 11 1 0 -0.722842 2.587489 0.610973 12 6 0 -1.312103 -0.730511 -0.261820 13 1 0 -1.854457 -1.179259 -1.099698 14 6 0 -0.717418 -1.504999 0.649846 15 1 0 -0.169354 -1.119326 1.498191 16 1 0 -0.737134 -2.584004 0.609892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080901 1.803895 0.000000 4 C 1.327824 2.124284 2.126060 0.000000 5 H 2.126061 3.099693 2.524269 1.080902 0.000000 6 H 2.124284 2.517186 3.099691 1.081759 1.803895 7 C 3.532017 3.609612 4.189489 3.244281 3.720907 8 H 4.266026 4.183628 5.059037 3.879621 4.428344 9 C 3.579409 4.029484 4.107227 2.968538 3.043873 10 H 3.346201 3.996091 3.604135 2.868346 2.710036 11 H 4.320485 4.826795 4.908277 3.435252 3.322531 12 C 3.244538 3.055075 3.721401 3.532131 4.189730 13 H 3.880131 3.396920 4.429290 4.266019 5.059109 14 C 2.968760 2.941223 3.044443 3.579954 4.108244 15 H 2.868196 3.214530 2.709851 3.346935 3.605515 16 H 3.435723 3.206098 3.323707 4.321142 4.909544 6 7 8 9 10 6 H 0.000000 7 C 3.055000 0.000000 8 H 3.396455 1.094332 0.000000 9 C 2.941755 1.335896 2.111841 0.000000 10 H 3.215445 2.134172 3.097127 1.081114 0.000000 11 H 3.206647 2.127418 2.478794 1.079925 1.804642 12 C 3.609445 1.468084 2.162254 2.491690 2.800218 13 H 4.183094 2.162254 2.368925 3.405635 3.859455 14 C 4.029699 2.491690 3.405636 3.013385 2.813314 15 H 3.996720 2.800220 3.859457 2.813316 2.238657 16 H 4.826906 3.481110 4.288979 4.092676 3.851489 11 12 13 14 15 11 H 0.000000 12 C 3.481109 0.000000 13 H 4.288979 1.094332 0.000000 14 C 4.092676 1.335896 2.111840 0.000000 15 H 3.851491 2.134172 3.097126 1.081113 0.000000 16 H 5.171513 2.127418 2.478793 1.079925 1.804641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804157 2.6154791 1.8531451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8271401324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734509555754E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001906784 -0.000012939 -0.000458890 2 1 0.000119698 0.000003438 -0.000010241 3 1 0.000203397 0.000002554 -0.000064176 4 6 0.001906362 0.000002456 -0.000459137 5 1 0.000203313 -0.000003618 -0.000064200 6 1 0.000119611 -0.000004142 -0.000010275 7 6 -0.000838261 0.000003681 0.000134071 8 1 -0.000058160 0.000000382 0.000005562 9 6 -0.001125260 -0.000013972 0.000323982 10 1 -0.000100732 -0.000002321 0.000032322 11 1 -0.000107927 -0.000002222 0.000037878 12 6 -0.000837885 0.000000931 0.000133854 13 1 -0.000058105 -0.000000064 0.000005535 14 6 -0.001124370 0.000020153 0.000323597 15 1 -0.000100670 0.000002879 0.000032296 16 1 -0.000107795 0.000002804 0.000037822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906784 RMS 0.000501002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002830722 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27077 # 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 1.949186 -0.668902 -0.409674 2 1 0 1.553305 -1.262947 -1.222453 3 1 0 2.334757 -1.267787 0.403378 4 6 0 1.952574 0.658857 -0.410161 5 1 0 2.341194 1.256363 0.402454 6 1 0 1.559727 1.254318 -1.223375 7 6 0 -1.317281 0.737611 -0.260018 8 1 0 -1.855946 1.189749 -1.098456 9 6 0 -0.720947 1.508185 0.653777 10 1 0 -0.175213 1.118967 1.501978 11 1 0 -0.736162 2.587331 0.615511 12 6 0 -1.321330 -0.730504 -0.260329 13 1 0 -1.862473 -1.179308 -1.098963 14 6 0 -0.729267 -1.504744 0.653145 15 1 0 -0.181405 -1.118903 1.501517 16 1 0 -0.750438 -2.583773 0.614423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081767 0.000000 3 H 1.080916 1.803889 0.000000 4 C 1.327764 2.124280 2.125997 0.000000 5 H 2.125998 3.099679 2.524158 1.080917 0.000000 6 H 2.124279 2.517273 3.099678 1.081766 1.803888 7 C 3.559562 3.628881 4.218897 3.274247 3.753986 8 H 4.290459 4.201677 5.084975 3.906459 4.457932 9 C 3.605586 4.046188 4.135946 3.000173 3.082740 10 H 3.371047 4.010463 3.633657 2.897491 2.749570 11 H 4.343404 4.841943 4.933303 3.464147 3.359612 12 C 3.274503 3.077776 3.754484 3.559665 4.219124 13 H 3.906965 3.419033 4.458878 4.290440 5.085033 14 C 3.000388 2.964198 3.083306 3.606114 4.136942 15 H 2.897339 3.232643 2.749391 3.371766 3.635015 16 H 3.464603 3.228920 3.360772 4.344041 4.934548 6 7 8 9 10 6 H 0.000000 7 C 3.077696 0.000000 8 H 3.418567 1.094334 0.000000 9 C 2.964730 1.335821 2.111858 0.000000 10 H 3.233556 2.134099 3.097116 1.081093 0.000000 11 H 3.229479 2.127372 2.478878 1.079931 1.804600 12 C 3.628700 1.468121 2.162324 2.491542 2.799974 13 H 4.201126 2.162323 2.369065 3.405554 3.859249 14 C 4.046386 2.491542 3.405554 3.012941 2.812713 15 H 4.011078 2.799975 3.859250 2.812714 2.237878 16 H 4.842035 3.481027 4.289005 4.092254 3.850833 11 12 13 14 15 11 H 0.000000 12 C 3.481027 0.000000 13 H 4.289005 1.094334 0.000000 14 C 4.092254 1.335821 2.111858 0.000000 15 H 3.850835 2.134099 3.097116 1.081093 0.000000 16 H 5.171123 2.127372 2.478877 1.079931 1.804599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794371 2.5683645 1.8298380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5431410240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731909932121E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001626154 -0.000014409 -0.000364394 2 1 0.000097493 0.000004984 0.000000830 3 1 0.000179400 0.000004041 -0.000060270 4 6 0.001625802 0.000005457 -0.000364613 5 1 0.000179321 -0.000004981 -0.000060288 6 1 0.000097407 -0.000005559 0.000000804 7 6 -0.000757561 0.000001652 0.000123821 8 1 -0.000057544 0.000000606 0.000008041 9 6 -0.000921556 -0.000014972 0.000241325 10 1 -0.000080272 -0.000002584 0.000022920 11 1 -0.000086518 -0.000001986 0.000028155 12 6 -0.000757227 0.000002511 0.000123641 13 1 -0.000057498 -0.000000293 0.000008018 14 6 -0.000920780 0.000020049 0.000241003 15 1 -0.000080215 0.000003031 0.000022899 16 1 -0.000086404 0.000002452 0.000028107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626154 RMS 0.000425085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003982203 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53206 # 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 1.969751 -0.668933 -0.414083 2 1 0 1.566244 -1.263018 -1.223094 3 1 0 2.362578 -1.267807 0.395523 4 6 0 1.973133 0.658774 -0.414572 5 1 0 2.369005 1.256236 0.394594 6 1 0 1.572657 1.254311 -1.224021 7 6 0 -1.327071 0.737653 -0.258374 8 1 0 -1.865206 1.189857 -1.097117 9 6 0 -0.732375 1.507973 0.656607 10 1 0 -0.186373 1.118572 1.504534 11 1 0 -0.748767 2.587145 0.619411 12 6 0 -1.331116 -0.730492 -0.258687 13 1 0 -1.871725 -1.179366 -1.097628 14 6 0 -0.740685 -1.504468 0.655970 15 1 0 -0.192557 -1.118445 1.504070 16 1 0 -0.763026 -2.583518 0.618316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081782 0.000000 3 H 1.080937 1.803910 0.000000 4 C 1.327712 2.124277 2.125944 0.000000 5 H 2.125945 3.099675 2.524052 1.080937 0.000000 6 H 2.124276 2.517337 3.099673 1.081782 1.803909 7 C 3.587724 3.647553 4.250054 3.304840 3.788968 8 H 4.316078 4.219871 5.112948 3.934560 4.489783 9 C 3.631361 4.061443 4.165556 3.031227 3.122592 10 H 3.394869 4.022883 3.663586 2.925380 2.789422 11 H 4.365832 4.855703 4.958956 3.492345 3.397405 12 C 3.305096 3.099735 3.789469 3.587816 4.250266 13 H 3.935062 3.441275 4.490729 4.316047 5.112991 14 C 3.031435 2.985147 3.123153 3.631872 4.166531 15 H 2.925226 3.248339 2.789247 3.395572 3.664921 16 H 3.492786 3.249617 3.398549 4.366450 4.960180 6 7 8 9 10 6 H 0.000000 7 C 3.099651 0.000000 8 H 3.440808 1.094334 0.000000 9 C 2.985679 1.335757 2.111883 0.000000 10 H 3.249250 2.134043 3.097120 1.081079 0.000000 11 H 3.250184 2.127337 2.478975 1.079937 1.804560 12 C 3.647357 1.468150 2.162396 2.491381 2.799719 13 H 4.219304 2.162396 2.369233 3.405474 3.859039 14 C 4.061623 2.491381 3.405474 3.012453 2.812057 15 H 4.023485 2.799720 3.859040 2.812058 2.237026 16 H 4.855775 3.480934 4.289040 4.091784 3.850114 11 12 13 14 15 11 H 0.000000 12 C 3.480934 0.000000 13 H 4.289040 1.094334 0.000000 14 C 4.091784 1.335757 2.111883 0.000000 15 H 3.850115 2.134043 3.097120 1.081079 0.000000 16 H 5.170682 2.127337 2.478975 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793062 2.5224067 1.8066994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2641293208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729702519665E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001384511 -0.000017074 -0.000285008 2 1 0.000078408 0.000007307 0.000012786 3 1 0.000158186 0.000006344 -0.000059470 4 6 0.001384235 0.000009442 -0.000285205 5 1 0.000158106 -0.000007177 -0.000059483 6 1 0.000078319 -0.000007771 0.000012769 7 6 -0.000682100 0.000000278 0.000114437 8 1 -0.000056386 0.000000587 0.000010004 9 6 -0.000750929 -0.000011464 0.000172657 10 1 -0.000062586 -0.000002051 0.000014781 11 1 -0.000069450 -0.000001486 0.000020176 12 6 -0.000681805 0.000003465 0.000114289 13 1 -0.000056347 -0.000000282 0.000009984 14 6 -0.000750270 0.000015616 0.000172383 15 1 -0.000062538 0.000002402 0.000014764 16 1 -0.000069354 0.000001862 0.000020136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384511 RMS 0.000360385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006569638 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79334 # 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 1.990336 -0.668967 -0.418101 2 1 0 1.577657 -1.263073 -1.222493 3 1 0 2.392109 -1.267836 0.387142 4 6 0 1.993713 0.658695 -0.418593 5 1 0 2.398526 1.256110 0.386208 6 1 0 1.584061 1.254296 -1.223425 7 6 0 -1.337420 0.737692 -0.256574 8 1 0 -1.875809 1.189962 -1.095120 9 6 0 -0.743319 1.507780 0.658909 10 1 0 -0.196429 1.118222 1.506181 11 1 0 -0.760690 2.586975 0.622622 12 6 0 -1.341461 -0.730475 -0.256890 13 1 0 -1.882322 -1.179414 -1.095634 14 6 0 -0.751619 -1.504215 0.658268 15 1 0 -0.202604 -1.118038 1.505714 16 1 0 -0.774934 -2.583282 0.621519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081809 0.000000 3 H 1.080964 1.803962 0.000000 4 C 1.327667 2.124276 2.125901 0.000000 5 H 2.125901 3.099682 2.523955 1.080964 0.000000 6 H 2.124276 2.517377 3.099680 1.081808 1.803962 7 C 3.616454 3.665205 4.283211 3.336006 3.826123 8 H 4.342930 4.237927 5.143248 3.963979 4.524229 9 C 3.656644 4.074828 4.196286 3.061585 3.163683 10 H 3.417433 4.032816 3.694056 2.951718 2.829689 11 H 4.387756 4.867769 4.985495 3.519819 3.436239 12 C 3.336261 3.120464 3.826627 3.616535 4.283409 13 H 3.964477 3.463314 4.525174 4.342888 5.143276 14 C 3.061785 3.003487 3.164240 3.657138 4.197240 15 H 2.951561 3.260901 2.829519 3.418121 3.695369 16 H 3.520245 3.267723 3.437367 4.388354 4.986697 6 7 8 9 10 6 H 0.000000 7 C 3.120373 0.000000 8 H 3.462846 1.094335 0.000000 9 C 3.004020 1.335702 2.111908 0.000000 10 H 3.261811 2.134003 3.097132 1.081071 0.000000 11 H 3.268300 2.127310 2.479066 1.079944 1.804522 12 C 3.664994 1.468172 2.162460 2.491234 2.799499 13 H 4.237344 2.162460 2.369385 3.405402 3.858861 14 C 4.074991 2.491234 3.405402 3.012007 2.811471 15 H 4.033403 2.799500 3.858862 2.811472 2.236269 16 H 4.867821 3.480849 4.289073 4.091355 3.849471 11 12 13 14 15 11 H 0.000000 12 C 3.480848 0.000000 13 H 4.289073 1.094335 0.000000 14 C 4.091355 1.335702 2.111908 0.000000 15 H 3.849472 2.134003 3.097132 1.081071 0.000000 16 H 5.170276 2.127310 2.479066 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800104 2.4777125 1.7837650 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9908200812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000340 -0.000001 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727826459143E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177434 -0.000021688 -0.000218466 2 1 0.000062768 0.000010905 0.000026737 3 1 0.000138912 0.000009974 -0.000062619 4 6 0.001177237 0.000015189 -0.000218649 5 1 0.000138823 -0.000010710 -0.000062624 6 1 0.000062670 -0.000011273 0.000026727 7 6 -0.000612969 -0.000000389 0.000105573 8 1 -0.000054725 0.000000439 0.000011691 9 6 -0.000608395 -0.000007286 0.000115958 10 1 -0.000047610 -0.000001299 0.000007654 11 1 -0.000055704 -0.000000997 0.000013782 12 6 -0.000612709 0.000003745 0.000105453 13 1 -0.000054693 -0.000000145 0.000011674 14 6 -0.000607843 0.000010667 0.000115722 15 1 -0.000047571 0.000001569 0.000007640 16 1 -0.000055625 0.000001300 0.000013748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177434 RMS 0.000305579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011466754 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05461 # 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 2.010865 -0.669005 -0.421668 2 1 0 1.587007 -1.263108 -1.220282 3 1 0 2.423707 -1.267878 0.378003 4 6 0 2.014238 0.658619 -0.422162 5 1 0 2.430114 1.255985 0.377065 6 1 0 1.593402 1.254272 -1.221220 7 6 0 -1.348319 0.737730 -0.254621 8 1 0 -1.887854 1.190055 -1.092404 9 6 0 -0.753705 1.507625 0.660622 10 1 0 -0.205167 1.117949 1.506772 11 1 0 -0.771920 2.586839 0.625106 12 6 0 -1.352356 -0.730453 -0.254938 13 1 0 -1.894361 -1.179442 -1.092922 14 6 0 -0.761995 -1.504002 0.659977 15 1 0 -0.211335 -1.117715 1.506302 16 1 0 -0.786148 -2.583084 0.623996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081850 0.000000 3 H 1.081000 1.804053 0.000000 4 C 1.327629 2.124278 2.125870 0.000000 5 H 2.125871 3.099705 2.523871 1.081001 0.000000 6 H 2.124277 2.517388 3.099704 1.081849 1.804052 7 C 3.645673 3.681303 4.318664 3.367658 3.865770 8 H 4.371042 4.255469 5.176205 3.994743 4.561637 9 C 3.681293 4.085791 4.228385 3.091074 3.206311 10 H 3.438442 4.039572 3.725221 2.976160 2.870540 11 H 4.409098 4.877713 5.013176 3.546474 3.476453 12 C 3.367912 3.139341 3.866276 3.645743 4.318847 13 H 3.995237 3.484701 4.562581 4.370987 5.176219 14 C 3.091267 3.018479 3.206862 3.681770 4.229318 15 H 2.976001 3.269470 2.870375 3.439115 3.726510 16 H 3.546885 3.282615 3.477563 4.409677 5.014356 6 7 8 9 10 6 H 0.000000 7 C 3.139245 0.000000 8 H 3.484231 1.094338 0.000000 9 C 3.019011 1.335655 2.111930 0.000000 10 H 3.270379 2.133980 3.097153 1.081070 0.000000 11 H 3.283201 2.127289 2.479144 1.079951 1.804490 12 C 3.681077 1.468189 2.162512 2.491110 2.799331 13 H 4.254869 2.162512 2.369506 3.405340 3.858729 14 C 4.085937 2.491110 3.405340 3.011639 2.811005 15 H 4.040146 2.799332 3.858729 2.811005 2.235672 16 H 4.877744 3.480777 4.289098 4.091002 3.848958 11 12 13 14 15 11 H 0.000000 12 C 3.480777 0.000000 13 H 4.289098 1.094338 0.000000 14 C 4.091002 1.335655 2.111930 0.000000 15 H 3.848958 2.133980 3.097152 1.081070 0.000000 16 H 5.169942 2.127289 2.479144 1.079951 1.804489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816189 2.4344240 1.7611076 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7245085333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726227555567E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001013 -0.000029404 -0.000162773 2 1 0.000051287 0.000016542 0.000044295 3 1 0.000120376 0.000015716 -0.000071086 4 6 0.001000901 0.000023870 -0.000162942 5 1 0.000120267 -0.000016365 -0.000071083 6 1 0.000051168 -0.000016834 0.000044295 7 6 -0.000550644 -0.000000216 0.000097364 8 1 -0.000052599 0.000000194 0.000013375 9 6 -0.000489883 -0.000004422 0.000069114 10 1 -0.000035234 -0.000000577 0.000001221 11 1 -0.000044555 -0.000000657 0.000008752 12 6 -0.000550419 0.000003223 0.000097269 13 1 -0.000052569 0.000000086 0.000013359 14 6 -0.000489418 0.000007162 0.000068910 15 1 -0.000035204 0.000000782 0.000001210 16 1 -0.000044486 0.000000901 0.000008721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001013 RMS 0.000259581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020506921 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31585 # 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 2.031227 -0.669045 -0.424709 2 1 0 1.593653 -1.263119 -1.215998 3 1 0 2.457762 -1.267935 0.367799 4 6 0 2.034595 0.658547 -0.425207 5 1 0 2.464159 1.255860 0.366855 6 1 0 1.600039 1.254239 -1.216942 7 6 0 -1.359749 0.737768 -0.252525 8 1 0 -1.901418 1.190135 -1.088915 9 6 0 -0.763436 1.507508 0.661685 10 1 0 -0.212367 1.117750 1.506157 11 1 0 -0.782404 2.586739 0.626831 12 6 0 -1.363781 -0.730428 -0.252845 13 1 0 -1.907917 -1.179449 -1.089437 14 6 0 -0.771716 -1.503831 0.661036 15 1 0 -0.218527 -1.117473 1.505684 16 1 0 -0.796615 -2.582926 0.625714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.081050 1.804195 0.000000 4 C 1.327596 2.124283 2.125855 0.000000 5 H 2.125855 3.099751 2.523803 1.081051 0.000000 6 H 2.124283 2.517366 3.099750 1.081911 1.804194 7 C 3.675254 3.695187 4.356723 3.399657 3.908239 8 H 4.400388 4.272016 5.212156 4.026821 4.602374 9 C 3.705101 4.093645 4.262108 3.119462 3.250788 10 H 3.457541 4.042322 3.757251 2.998311 2.912195 11 H 4.429715 4.884984 5.042249 3.572140 3.518380 12 C 3.399910 3.155605 3.908747 3.675312 4.356891 13 H 4.027310 3.504855 4.603315 4.400321 5.212156 14 C 3.119648 3.029219 3.251333 3.705561 4.263019 15 H 2.998150 3.273036 2.912035 3.458200 3.758517 16 H 3.572537 3.293504 3.519472 4.430274 5.043405 6 7 8 9 10 6 H 0.000000 7 C 3.155501 0.000000 8 H 3.504383 1.094344 0.000000 9 C 3.029752 1.335616 2.111949 0.000000 10 H 3.273944 2.133972 3.097181 1.081074 0.000000 11 H 3.294099 2.127273 2.479210 1.079960 1.804462 12 C 3.694945 1.468202 2.162551 2.491012 2.799215 13 H 4.271399 2.162551 2.369593 3.405290 3.858642 14 C 4.093773 2.491012 3.405291 3.011351 2.810656 15 H 4.042882 2.799215 3.858642 2.810656 2.235231 16 H 4.884994 3.480723 4.289117 4.090727 3.848574 11 12 13 14 15 11 H 0.000000 12 C 3.480722 0.000000 13 H 4.289117 1.094344 0.000000 14 C 4.090727 1.335616 2.111949 0.000000 15 H 3.848574 2.133971 3.097181 1.081074 0.000000 16 H 5.169684 2.127273 2.479210 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842641 2.3927389 1.7388408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4671417686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724857095866E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851849 -0.000041908 -0.000116197 2 1 0.000045255 0.000025340 0.000067682 3 1 0.000100849 0.000024716 -0.000086880 4 6 0.000851846 0.000037193 -0.000116362 5 1 0.000100701 -0.000025276 -0.000086866 6 1 0.000045099 -0.000025581 0.000067693 7 6 -0.000495195 0.000000943 0.000090245 8 1 -0.000050021 -0.000000170 0.000015347 9 6 -0.000392101 -0.000003597 0.000030055 10 1 -0.000025337 0.000000076 -0.000004856 11 1 -0.000035496 -0.000000505 0.000004826 12 6 -0.000494997 0.000001751 0.000090165 13 1 -0.000049995 0.000000433 0.000015333 14 6 -0.000391705 0.000005810 0.000029879 15 1 -0.000025312 0.000000076 -0.000004864 16 1 -0.000035439 0.000000700 0.000004800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851849 RMS 0.000221621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036702184 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57706 # 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 2.051259 -0.669086 -0.427145 2 1 0 1.596888 -1.263101 -1.209080 3 1 0 2.494633 -1.268008 0.356138 4 6 0 2.054622 0.658477 -0.427646 5 1 0 2.501022 1.255737 0.355188 6 1 0 1.603265 1.254197 -1.210029 7 6 0 -1.371657 0.737805 -0.250307 8 1 0 -1.916524 1.190204 -1.084610 9 6 0 -0.772397 1.507422 0.662031 10 1 0 -0.217815 1.117608 1.504190 11 1 0 -0.792055 2.586668 0.627767 12 6 0 -1.375685 -0.730401 -0.250628 13 1 0 -1.923015 -1.179438 -1.085135 14 6 0 -0.780668 -1.503695 0.661379 15 1 0 -0.223968 -1.117298 1.503715 16 1 0 -0.806250 -2.582801 0.626644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082003 0.000000 3 H 1.081120 1.804405 0.000000 4 C 1.327567 2.124294 2.125858 0.000000 5 H 2.125859 3.099829 2.523754 1.081121 0.000000 6 H 2.124293 2.517307 3.099828 1.082002 1.804404 7 C 3.704992 3.706093 4.397642 3.431782 3.953798 8 H 4.430860 4.286987 5.251368 4.060090 4.646722 9 C 3.727805 4.097605 4.297682 3.146449 3.297388 10 H 3.474339 4.040143 3.790325 3.017742 2.954887 11 H 4.449406 4.888945 5.072931 3.596581 3.562307 12 C 3.432035 3.168372 3.954307 3.705040 4.397796 13 H 4.060575 3.523078 4.647658 4.430782 5.251354 14 C 3.146628 3.034678 3.297926 3.728248 4.298570 15 H 3.017578 3.270478 2.954731 3.474983 3.791567 16 H 3.596962 3.299479 3.563381 4.449944 5.074063 6 7 8 9 10 6 H 0.000000 7 C 3.168263 0.000000 8 H 3.522604 1.094353 0.000000 9 C 3.035211 1.335584 2.111968 0.000000 10 H 3.271388 2.133978 3.097220 1.081087 0.000000 11 H 3.300081 2.127263 2.479270 1.079969 1.804441 12 C 3.705836 1.468211 2.162581 2.490935 2.799141 13 H 4.286354 2.162581 2.369652 3.405251 3.858593 14 C 4.097715 2.490935 3.405251 3.011128 2.810403 15 H 4.040691 2.799141 3.858593 2.810403 2.234915 16 H 4.888935 3.480683 4.289134 4.090517 3.848295 11 12 13 14 15 11 H 0.000000 12 C 3.480682 0.000000 13 H 4.289134 1.094353 0.000000 14 C 4.090517 1.335584 2.111968 0.000000 15 H 3.848295 2.133978 3.097220 1.081087 0.000000 16 H 5.169489 2.127263 2.479270 1.079969 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881138 2.3529259 1.7171232 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2213510650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723670759955E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727039 -0.000061351 -0.000077300 2 1 0.000046675 0.000038735 0.000099543 3 1 0.000077939 0.000038435 -0.000112466 4 6 0.000727171 0.000057322 -0.000077464 5 1 0.000077728 -0.000038899 -0.000112440 6 1 0.000046459 -0.000038957 0.000099569 7 6 -0.000446449 0.000003263 0.000084728 8 1 -0.000046991 -0.000000695 0.000017864 9 6 -0.000312405 -0.000004906 -0.000003057 10 1 -0.000017797 0.000000725 -0.000010887 11 1 -0.000028166 -0.000000534 0.000001760 12 6 -0.000446285 -0.000000845 0.000084665 13 1 -0.000046966 0.000000938 0.000017850 14 6 -0.000312056 0.000006690 -0.000003210 15 1 -0.000017780 -0.000000612 -0.000010892 16 1 -0.000028116 0.000000690 0.000001738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727171 RMS 0.000191452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064469491 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83823 # 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 2.070750 -0.669128 -0.428902 2 1 0 1.596049 -1.263051 -1.198914 3 1 0 2.534537 -1.268101 0.342565 4 6 0 2.074109 0.658411 -0.429406 5 1 0 2.540919 1.255616 0.341610 6 1 0 1.602418 1.254144 -1.199869 7 6 0 -1.383942 0.737842 -0.247992 8 1 0 -1.933105 1.190268 -1.079475 9 6 0 -0.780468 1.507360 0.661611 10 1 0 -0.221339 1.117507 1.500766 11 1 0 -0.800777 2.586620 0.627892 12 6 0 -1.387965 -0.730371 -0.248316 13 1 0 -1.939589 -1.179414 -1.080004 14 6 0 -0.788730 -1.503586 0.660954 15 1 0 -0.227486 -1.117174 1.500289 16 1 0 -0.814956 -2.582704 0.626761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082130 0.000000 3 H 1.081216 1.804700 0.000000 4 C 1.327543 2.124312 2.125884 0.000000 5 H 2.125884 3.099947 2.523725 1.081216 0.000000 6 H 2.124311 2.517203 3.099946 1.082129 1.804700 7 C 3.734594 3.713242 4.441514 3.463717 4.002530 8 H 4.462225 4.299763 5.293921 4.094291 4.694746 9 C 3.749101 4.096896 4.335231 3.171693 3.346249 10 H 3.488460 4.032149 3.824580 3.034042 2.998797 11 H 4.467927 4.888963 5.105351 3.619508 3.608387 12 C 3.463968 3.176748 4.003039 3.734631 4.441653 13 H 4.094770 3.538625 4.695676 4.462135 5.293893 14 C 3.171866 3.033832 3.346779 3.749528 4.336096 15 H 3.033877 3.260714 2.998646 3.489091 3.825798 16 H 3.619876 3.299625 3.609440 4.468446 5.106457 6 7 8 9 10 6 H 0.000000 7 C 3.176631 0.000000 8 H 3.538149 1.094364 0.000000 9 C 3.034365 1.335559 2.111990 0.000000 10 H 3.261624 2.133998 3.097270 1.081107 0.000000 11 H 3.300235 2.127260 2.479328 1.079978 1.804425 12 C 3.712970 1.468218 2.162604 2.490875 2.799100 13 H 4.299114 2.162604 2.369690 3.405222 3.858575 14 C 4.096990 2.490875 3.405222 3.010957 2.810222 15 H 4.032685 2.799100 3.858576 2.810222 2.234690 16 H 4.888934 3.480655 4.289150 4.090357 3.848094 11 12 13 14 15 11 H 0.000000 12 C 3.480655 0.000000 13 H 4.289150 1.094364 0.000000 14 C 4.090357 1.335559 2.111989 0.000000 15 H 3.848094 2.133998 3.097270 1.081107 0.000000 16 H 5.169343 2.127260 2.479328 1.079978 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933333 2.3153175 1.6961541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9903331476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722627871832E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624064 -0.000089800 -0.000044932 2 1 0.000058078 0.000058113 0.000142071 3 1 0.000048781 0.000058278 -0.000149899 4 6 0.000624371 0.000086339 -0.000045103 5 1 0.000048474 -0.000058623 -0.000149855 6 1 0.000057770 -0.000058357 0.000142117 7 6 -0.000404150 0.000006764 0.000081155 8 1 -0.000043536 -0.000001404 0.000021059 9 6 -0.000248601 -0.000008144 -0.000031615 10 1 -0.000012461 0.000001430 -0.000017041 11 1 -0.000022287 -0.000000712 -0.000000649 12 6 -0.000404021 -0.000004587 0.000081105 13 1 -0.000043509 0.000001625 0.000021043 14 6 -0.000248282 0.000009585 -0.000031745 15 1 -0.000012451 -0.000001343 -0.000017042 16 1 -0.000022242 0.000000837 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624371 RMS 0.000169633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106175691 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09937 # 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 2.089462 -0.669169 -0.429930 2 1 0 1.590713 -1.262962 -1.184931 3 1 0 2.577405 -1.268213 0.326610 4 6 0 2.092816 0.658349 -0.430436 5 1 0 2.583779 1.255496 0.325650 6 1 0 1.597074 1.254079 -1.185890 7 6 0 -1.396453 0.737879 -0.245616 8 1 0 -1.950968 1.190326 -1.073544 9 6 0 -0.787550 1.507314 0.660404 10 1 0 -0.222870 1.117434 1.495858 11 1 0 -0.808486 2.586589 0.627207 12 6 0 -1.400471 -0.730340 -0.245941 13 1 0 -1.957444 -1.179378 -1.074077 14 6 0 -0.795803 -1.503499 0.659745 15 1 0 -0.229012 -1.117087 1.495380 16 1 0 -0.822650 -2.582628 0.626070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082297 0.000000 3 H 1.081339 1.805089 0.000000 4 C 1.327522 2.124336 2.125931 0.000000 5 H 2.125932 3.100107 2.523717 1.081340 0.000000 6 H 2.124336 2.517049 3.100107 1.082296 1.805088 7 C 3.763689 3.716023 4.488139 3.495065 4.054198 8 H 4.494111 4.309818 5.339571 4.129017 4.746149 9 C 3.768700 4.090944 4.374688 3.194869 3.397254 10 H 3.499641 4.017710 3.860051 3.046929 3.043966 11 H 4.485042 4.884571 5.139466 3.640642 3.656530 12 C 3.495315 3.180026 4.054704 3.763715 4.488264 13 H 4.129489 3.550871 4.747070 4.494009 5.339527 14 C 3.195035 3.025912 3.397775 3.769112 4.375529 15 H 3.046764 3.242953 3.043820 3.500261 3.861245 16 H 3.640996 3.293260 3.657559 4.485541 5.140546 6 7 8 9 10 6 H 0.000000 7 C 3.179902 0.000000 8 H 3.550393 1.094378 0.000000 9 C 3.026444 1.335539 2.112014 0.000000 10 H 3.243863 2.134031 3.097332 1.081135 0.000000 11 H 3.293877 2.127264 2.479389 1.079988 1.804416 12 C 3.715737 1.468224 2.162622 2.490829 2.799085 13 H 4.309154 2.162621 2.369713 3.405201 3.858582 14 C 4.091023 2.490829 3.405201 3.010825 2.810094 15 H 4.018237 2.799085 3.858582 2.810094 2.234529 16 H 4.884525 3.480639 4.289169 4.090237 3.847951 11 12 13 14 15 11 H 0.000000 12 C 3.480639 0.000000 13 H 4.289169 1.094378 0.000000 14 C 4.090237 1.335539 2.112014 0.000000 15 H 3.847951 2.134031 3.097332 1.081135 0.000000 16 H 5.169236 2.127264 2.479389 1.079988 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000412 2.2802518 1.6761482 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7773832256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721691368105E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540632 -0.000127923 -0.000018250 2 1 0.000081604 0.000083917 0.000195164 3 1 0.000010927 0.000084698 -0.000198976 4 6 0.000541153 0.000124925 -0.000018430 5 1 0.000010491 -0.000084890 -0.000198910 6 1 0.000081171 -0.000084236 0.000195235 7 6 -0.000367996 0.000011226 0.000079491 8 1 -0.000039769 -0.000002267 0.000024818 9 6 -0.000198748 -0.000012830 -0.000056363 10 1 -0.000009067 0.000002198 -0.000023222 11 1 -0.000017647 -0.000000996 -0.000002549 12 6 -0.000367895 -0.000009254 0.000079442 13 1 -0.000039738 0.000002461 0.000024798 14 6 -0.000198450 0.000014001 -0.000056467 15 1 -0.000009063 -0.000002125 -0.000023214 16 1 -0.000017606 0.000001095 -0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541153 RMS 0.000157496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169695043 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36048 # 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 2.107190 -0.669209 -0.430234 2 1 0 1.580916 -1.262834 -1.166745 3 1 0 2.622778 -1.268343 0.307882 4 6 0 2.110541 0.658291 -0.430742 5 1 0 2.629146 1.255379 0.306918 6 1 0 1.587269 1.254000 -1.167708 7 6 0 -1.409003 0.737915 -0.243214 8 1 0 -1.969795 1.190381 -1.066914 9 6 0 -0.793611 1.507281 0.658449 10 1 0 -0.222505 1.117380 1.489559 11 1 0 -0.815158 2.586570 0.625761 12 6 0 -1.413016 -0.730309 -0.243541 13 1 0 -1.976259 -1.179334 -1.067452 14 6 0 -0.801856 -1.503431 0.657787 15 1 0 -0.228644 -1.117030 1.489082 16 1 0 -0.829307 -2.582571 0.624618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082499 0.000000 3 H 1.081483 1.805556 0.000000 4 C 1.327504 2.124364 2.125998 0.000000 5 H 2.125998 3.100300 2.523730 1.081484 0.000000 6 H 2.124364 2.516842 3.100300 1.082498 1.805555 7 C 3.791911 3.714232 4.536963 3.525436 4.108169 8 H 4.526063 4.316917 5.387682 4.163770 4.800197 9 C 3.786422 4.079614 4.415733 3.215778 3.449970 10 H 3.507847 3.996711 3.896623 3.056375 3.090242 11 H 4.500594 4.875670 5.175017 3.659806 3.706341 12 C 3.525683 3.177973 4.108672 3.791927 4.537073 13 H 4.164233 3.559540 4.801105 4.525948 5.387622 14 C 3.215940 3.010715 3.450482 3.786819 4.416550 15 H 3.056213 3.217014 3.090104 3.508458 3.897794 16 H 3.660148 3.280222 3.707345 4.501075 5.176069 6 7 8 9 10 6 H 0.000000 7 C 3.177842 0.000000 8 H 3.559061 1.094393 0.000000 9 C 3.011245 1.335525 2.112040 0.000000 10 H 3.217921 2.134074 3.097403 1.081170 0.000000 11 H 3.280843 2.127274 2.479451 1.079999 1.804412 12 C 3.713930 1.468229 2.162636 2.490795 2.799091 13 H 4.316237 2.162636 2.369724 3.405186 3.858609 14 C 4.079679 2.490795 3.405187 3.010724 2.810008 15 H 3.997231 2.799091 3.858609 2.810008 2.234419 16 H 4.875608 3.480633 4.289191 4.090148 3.847853 11 12 13 14 15 11 H 0.000000 12 C 3.480633 0.000000 13 H 4.289191 1.094393 0.000000 14 C 4.090148 1.335525 2.112039 0.000000 15 H 3.847853 2.134074 3.097403 1.081170 0.000000 16 H 5.169161 2.127274 2.479451 1.079999 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082601 2.2479580 1.6572780 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5849817638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720828773611E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474516 -0.000173388 0.000003296 2 1 0.000117371 0.000114577 0.000254464 3 1 -0.000036075 0.000116115 -0.000255299 4 6 0.000475278 0.000170758 0.000003104 5 1 -0.000036667 -0.000116113 -0.000255204 6 1 0.000116787 -0.000115030 0.000254568 7 6 -0.000337630 0.000016052 0.000079218 8 1 -0.000035933 -0.000003177 0.000028708 9 6 -0.000160983 -0.000018127 -0.000077294 10 1 -0.000007204 0.000002959 -0.000028984 11 1 -0.000014071 -0.000001316 -0.000004035 12 6 -0.000337550 -0.000014249 0.000079161 13 1 -0.000035898 0.000003345 0.000028676 14 6 -0.000160700 0.000019090 -0.000077365 15 1 -0.000007212 -0.000002890 -0.000028960 16 1 -0.000014030 0.000001396 -0.000004054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475278 RMS 0.000155815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248434124 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62160 # 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 2.123846 -0.669247 -0.429886 2 1 0 1.567279 -1.262668 -1.144285 3 1 0 2.669848 -1.268488 0.286159 4 6 0 2.127193 0.658236 -0.430396 5 1 0 2.676209 1.255265 0.285193 6 1 0 1.573624 1.253908 -1.145249 7 6 0 -1.421420 0.737951 -0.240817 8 1 0 -1.989195 1.190433 -1.059731 9 6 0 -0.798720 1.507259 0.655847 10 1 0 -0.220525 1.117345 1.482087 11 1 0 -0.820863 2.586563 0.623658 12 6 0 -1.425427 -0.730278 -0.241147 13 1 0 -1.995643 -1.179285 -1.060279 14 6 0 -0.806959 -1.503379 0.655183 15 1 0 -0.226668 -1.116999 1.481615 16 1 0 -0.834995 -2.582530 0.622509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082719 0.000000 3 H 1.081632 1.806062 0.000000 4 C 1.327488 2.124386 2.126074 0.000000 5 H 2.126074 3.100503 2.523761 1.081632 0.000000 6 H 2.124386 2.516584 3.100502 1.082718 1.806061 7 C 3.819014 3.708241 4.587153 3.554568 4.163516 8 H 4.557656 4.321268 5.437315 4.198089 4.855823 9 C 3.802287 4.063363 4.457847 3.234460 3.503714 10 H 3.513350 3.969702 3.934043 3.062703 3.137298 11 H 4.514595 4.862655 5.211562 3.677024 3.757182 12 C 3.554812 3.171023 4.164013 3.819018 4.587247 13 H 4.198539 3.564888 4.856713 4.557524 5.437235 14 C 3.234620 2.988818 3.504217 3.802671 4.458639 15 H 3.062554 3.183522 3.137175 3.513959 3.935195 16 H 3.677354 3.261061 3.758160 4.515057 5.212582 6 7 8 9 10 6 H 0.000000 7 C 3.170884 0.000000 8 H 3.564411 1.094408 0.000000 9 C 2.989340 1.335514 2.112065 0.000000 10 H 3.184418 2.134124 3.097479 1.081210 0.000000 11 H 3.261682 2.127288 2.479512 1.080010 1.804413 12 C 3.707925 1.468234 2.162647 2.490770 2.799114 13 H 4.320570 2.162647 2.369727 3.405177 3.858650 14 C 4.063418 2.490770 3.405178 3.010649 2.809959 15 H 3.970223 2.799114 3.858650 2.809959 2.234353 16 H 4.862579 3.480635 4.289214 4.090086 3.847795 11 12 13 14 15 11 H 0.000000 12 C 3.480635 0.000000 13 H 4.289214 1.094408 0.000000 14 C 4.090086 1.335514 2.112065 0.000000 15 H 3.847795 2.134124 3.097479 1.081210 0.000000 16 H 5.169112 2.127288 2.479511 1.080010 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178885 2.2184268 1.6396037 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4137265411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720014036294E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423470 -0.000220555 0.000019965 2 1 0.000162246 0.000146281 0.000311450 3 1 -0.000089497 0.000148719 -0.000310343 4 6 0.000424467 0.000218213 0.000019760 5 1 -0.000090246 -0.000148483 -0.000310211 6 1 0.000161510 -0.000146923 0.000311595 7 6 -0.000312545 0.000020443 0.000079507 8 1 -0.000032330 -0.000003987 0.000032088 9 6 -0.000133501 -0.000023005 -0.000093802 10 1 -0.000006396 0.000003603 -0.000033668 11 1 -0.000011403 -0.000001602 -0.000005166 12 6 -0.000312471 -0.000018765 0.000079417 13 1 -0.000032294 0.000004123 0.000032030 14 6 -0.000133241 0.000023804 -0.000093824 15 1 -0.000006402 -0.000003530 -0.000033614 16 1 -0.000011365 0.000001664 -0.000005184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424467 RMS 0.000162581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333278812 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88277 # 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 2.139505 -0.669283 -0.429020 2 1 0 1.550936 -1.262470 -1.117834 3 1 0 2.717633 -1.268643 0.261448 4 6 0 2.142848 0.658186 -0.429529 5 1 0 2.723987 1.255156 0.260483 6 1 0 1.557272 1.253801 -1.118798 7 6 0 -1.433597 0.737986 -0.238443 8 1 0 -2.008801 1.190482 -1.052170 9 6 0 -0.803053 1.507247 0.652748 10 1 0 -0.217368 1.117329 1.473750 11 1 0 -0.825770 2.586566 0.621043 12 6 0 -1.437597 -0.730248 -0.238778 13 1 0 -2.015227 -1.179233 -1.052731 14 6 0 -0.811287 -1.503340 0.652084 15 1 0 -0.223523 -1.116993 1.473288 16 1 0 -0.839887 -2.582504 0.619889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082935 0.000000 3 H 1.081763 1.806555 0.000000 4 C 1.327473 2.124392 2.126146 0.000000 5 H 2.126147 3.100685 2.523807 1.081763 0.000000 6 H 2.124392 2.516279 3.100684 1.082935 1.806555 7 C 3.844969 3.698998 4.637798 3.582435 4.219230 8 H 4.588625 4.323541 5.487447 4.231691 4.911875 9 C 3.816562 4.043211 4.500434 3.251239 3.557728 10 H 3.516727 3.937848 3.971999 3.066578 3.184742 11 H 4.527255 4.846390 5.248586 3.692566 3.808337 12 C 3.582676 3.160273 4.219720 3.844960 4.637873 13 H 4.232122 3.567728 4.912741 4.588472 5.487342 14 C 3.251401 2.961541 3.558224 3.816935 4.501201 15 H 3.066450 3.143848 3.184643 3.517340 3.973135 16 H 3.692885 3.237006 3.809286 4.527699 5.249572 6 7 8 9 10 6 H 0.000000 7 C 3.160125 0.000000 8 H 3.567258 1.094424 0.000000 9 C 2.962050 1.335504 2.112087 0.000000 10 H 3.144722 2.134179 3.097556 1.081252 0.000000 11 H 3.237622 2.127303 2.479567 1.080023 1.804416 12 C 3.698666 1.468240 2.162657 2.490753 2.799152 13 H 4.322820 2.162657 2.369723 3.405172 3.858704 14 C 4.043257 2.490753 3.405172 3.010598 2.809943 15 H 3.938376 2.799152 3.858704 2.809943 2.234331 16 H 4.846302 3.480643 4.289238 4.090049 3.847775 11 12 13 14 15 11 H 0.000000 12 C 3.480643 0.000000 13 H 4.289238 1.094424 0.000000 14 C 4.090049 1.335504 2.112087 0.000000 15 H 3.847775 2.134178 3.097555 1.081252 0.000000 16 H 5.169089 2.127303 2.479567 1.080023 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287072 2.1913446 1.6230297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2616955279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719229506073E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385273 -0.000262392 0.000031797 2 1 0.000210392 0.000174275 0.000356489 3 1 -0.000143985 0.000177747 -0.000354511 4 6 0.000386464 0.000260269 0.000031588 5 1 -0.000144872 -0.000177257 -0.000354342 6 1 0.000209527 -0.000175139 0.000356676 7 6 -0.000291900 0.000023702 0.000079516 8 1 -0.000029190 -0.000004565 0.000034390 9 6 -0.000114748 -0.000026605 -0.000105061 10 1 -0.000006208 0.000004029 -0.000036692 11 1 -0.000009539 -0.000001791 -0.000005945 12 6 -0.000291820 -0.000022118 0.000079381 13 1 -0.000029154 0.000004673 0.000034296 14 6 -0.000114522 0.000027278 -0.000105018 15 1 -0.000006215 -0.000003948 -0.000036598 16 1 -0.000009502 0.000001841 -0.000005965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386464 RMS 0.000173017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420290978 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139114 -0.669283 -0.428956 2 1 0 1.549585 -1.262445 -1.115771 3 1 0 2.718206 -1.268636 0.259500 4 6 0 2.142457 0.658187 -0.429465 5 1 0 2.724559 1.255145 0.258534 6 1 0 1.555921 1.253784 -1.116735 7 6 0 -1.433231 0.737986 -0.238568 8 1 0 -2.008127 1.190482 -1.052462 9 6 0 -0.803002 1.507245 0.652800 10 1 0 -0.217651 1.117327 1.473991 11 1 0 -0.825692 2.586564 0.621084 12 6 0 -1.437231 -0.730250 -0.238903 13 1 0 -2.014554 -1.179237 -1.053023 14 6 0 -0.811237 -1.503338 0.652137 15 1 0 -0.223806 -1.116990 1.473529 16 1 0 -0.839810 -2.582503 0.619930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082174 0.000000 3 H 1.080992 1.804739 0.000000 4 C 1.327475 2.123992 2.125749 0.000000 5 H 2.125749 3.099603 2.523789 1.080992 0.000000 6 H 2.123992 2.516237 3.099602 1.082174 1.804738 7 C 3.844256 3.697079 4.637783 3.581669 4.219216 8 H 4.587712 4.321826 5.486960 4.230699 4.911335 9 C 3.816218 4.041496 4.501012 3.250835 3.558467 10 H 3.516750 3.936154 3.973295 3.066605 3.186367 11 H 4.526942 4.844943 5.249050 3.692181 3.808990 12 C 3.581910 3.158037 4.219706 3.844248 4.637859 13 H 4.231131 3.565662 4.912201 4.587559 5.486856 14 C 3.250997 2.959224 3.558963 3.816591 4.501778 15 H 3.066477 3.141743 3.186267 3.517363 3.974430 16 H 3.692501 3.234875 3.809938 4.527386 5.250036 6 7 8 9 10 6 H 0.000000 7 C 3.157888 0.000000 8 H 3.565190 1.094387 0.000000 9 C 2.959732 1.335472 2.112009 0.000000 10 H 3.142616 2.134102 3.097438 1.081215 0.000000 11 H 3.235490 2.127286 2.479507 1.080024 1.804389 12 C 3.696747 1.468241 2.162641 2.490735 2.799093 13 H 4.321104 2.162641 2.369728 3.405124 3.858609 14 C 4.041543 2.490735 3.405124 3.010594 2.809924 15 H 3.936682 2.799093 3.858609 2.809924 2.234326 16 H 4.844856 3.480634 4.289205 4.090045 3.847759 11 12 13 14 15 11 H 0.000000 12 C 3.480634 0.000000 13 H 4.289205 1.094387 0.000000 14 C 4.090045 1.335472 2.112009 0.000000 15 H 3.847759 2.134102 3.097438 1.081215 0.000000 16 H 5.169086 2.127286 2.479506 1.080024 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289132 2.1921216 1.6234253 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2730058162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719214651702E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389109 -0.000001396 0.000027693 2 1 -0.000037588 0.000000878 0.000063642 3 1 0.000103247 0.000000071 -0.000059064 4 6 0.000389001 -0.000000755 0.000027723 5 1 0.000103229 -0.000000648 -0.000059059 6 1 -0.000037610 -0.000000663 0.000063649 7 6 -0.000306580 0.000000943 0.000059607 8 1 -0.000041768 0.000000088 0.000016395 9 6 -0.000103950 -0.000000216 -0.000083741 10 1 0.000007344 0.000000007 -0.000018476 11 1 -0.000009915 0.000000017 -0.000006028 12 6 -0.000306365 0.000000687 0.000059493 13 1 -0.000041711 0.000000128 0.000016358 14 6 -0.000103872 0.000000851 -0.000083705 15 1 0.000007310 -0.000000033 -0.000018445 16 1 -0.000009881 0.000000042 -0.000006040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389109 RMS 0.000109841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625028 Magnitude of analytic gradient = 0.0007610037 Magnitude of difference = 0.0000048509 Angle between gradients (degrees)= 0.3470 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693139334 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14398 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154422 -0.669317 -0.427794 2 1 0 1.533390 -1.262252 -1.087999 3 1 0 2.765152 -1.268807 0.234022 4 6 0 2.157761 0.658137 -0.428301 5 1 0 2.771497 1.255052 0.233060 6 1 0 1.539717 1.253684 -1.088957 7 6 0 -1.445519 0.738021 -0.236106 8 1 0 -2.028332 1.190528 -1.044414 9 6 0 -0.806884 1.507244 0.649324 10 1 0 -0.213578 1.117334 1.464896 11 1 0 -0.830147 2.586579 0.618079 12 6 0 -1.449508 -0.730220 -0.236446 13 1 0 -2.034725 -1.179179 -1.044996 14 6 0 -0.815117 -1.503313 0.648664 15 1 0 -0.219755 -1.117012 1.464453 16 1 0 -0.844248 -2.582491 0.616919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083108 0.000000 3 H 1.081840 1.806936 0.000000 4 C 1.327459 2.124366 2.126195 0.000000 5 H 2.126196 3.100794 2.523867 1.081840 0.000000 6 H 2.124367 2.515944 3.100794 1.083107 1.806935 7 C 3.870003 3.687914 4.688083 3.609286 4.274419 8 H 4.618948 4.324800 5.537166 4.264552 4.967339 9 C 3.829744 4.020607 4.542947 3.266707 3.611327 10 H 3.518782 3.902768 4.010181 3.068926 3.232192 11 H 4.538983 4.828095 5.285609 3.706938 3.859151 12 C 3.609521 3.147361 4.274901 3.869979 4.688137 13 H 4.264957 3.569341 4.968172 4.618764 5.537028 14 C 3.266875 2.930800 3.611820 3.830107 4.543689 15 H 3.068835 3.099939 3.232131 3.519411 4.011310 16 H 3.707247 3.209819 3.860070 4.539407 5.286558 6 7 8 9 10 6 H 0.000000 7 C 3.147204 0.000000 8 H 3.568885 1.094439 0.000000 9 C 2.931287 1.335495 2.112106 0.000000 10 H 3.100774 2.134236 3.097632 1.081295 0.000000 11 H 3.210425 2.127318 2.479614 1.080037 1.804421 12 C 3.687563 1.468246 2.162666 2.490743 2.799204 13 H 4.324048 2.162666 2.369716 3.405170 3.858770 14 C 4.020647 2.490744 3.405171 3.010569 2.809960 15 H 3.903312 2.799205 3.858770 2.809960 2.234354 16 H 4.827995 3.480657 4.289261 4.090034 3.847793 11 12 13 14 15 11 H 0.000000 12 C 3.480657 0.000000 13 H 4.289261 1.094439 0.000000 14 C 4.090034 1.335495 2.112106 0.000000 15 H 3.847793 2.134236 3.097631 1.081294 0.000000 16 H 5.169089 2.127318 2.479613 1.080037 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404071 2.1661064 1.6073031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1245101435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718466328674E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357720 -0.000286383 0.000038616 2 1 0.000247734 0.000190015 0.000374709 3 1 -0.000186094 0.000194554 -0.000372827 4 6 0.000358997 0.000284420 0.000038421 5 1 -0.000187050 -0.000193844 -0.000372622 6 1 0.000246808 -0.000191073 0.000374932 7 6 -0.000274293 0.000025832 0.000078969 8 1 -0.000026378 -0.000004912 0.000035525 9 6 -0.000103621 -0.000028888 -0.000110687 10 1 -0.000006568 0.000004247 -0.000038007 11 1 -0.000008372 -0.000001897 -0.000006365 12 6 -0.000274188 -0.000024304 0.000078760 13 1 -0.000026347 0.000004987 0.000035375 14 6 -0.000103444 0.000029459 -0.000110559 15 1 -0.000006568 -0.000004149 -0.000037852 16 1 -0.000008336 0.000001937 -0.000006388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374932 RMS 0.000179142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462305172 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.153968 -0.669317 -0.427722 2 1 0 1.531997 -1.262224 -1.085702 3 1 0 2.765644 -1.268797 0.231846 4 6 0 2.157307 0.658139 -0.428229 5 1 0 2.771990 1.255039 0.230885 6 1 0 1.538324 1.253665 -1.086660 7 6 0 -1.445078 0.738020 -0.236265 8 1 0 -2.027510 1.190529 -1.044793 9 6 0 -0.806839 1.507241 0.649400 10 1 0 -0.213943 1.117333 1.465217 11 1 0 -0.830072 2.586577 0.618140 12 6 0 -1.449068 -0.730222 -0.236605 13 1 0 -2.033905 -1.179184 -1.045375 14 6 0 -0.815072 -1.503311 0.648740 15 1 0 -0.220119 -1.117009 1.464774 16 1 0 -0.844174 -2.582490 0.616980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082277 0.000000 3 H 1.080997 1.804954 0.000000 4 C 1.327460 2.123930 2.125760 0.000000 5 H 2.125761 3.099612 2.523844 1.080997 0.000000 6 H 2.123930 2.515898 3.099611 1.082277 1.804953 7 C 3.869158 3.685851 4.687923 3.608380 4.274248 8 H 4.617853 4.322935 5.536463 4.263365 4.966559 9 C 3.829358 4.018790 4.543499 3.266255 3.612032 10 H 3.518855 3.900998 4.011578 3.069010 3.233935 11 H 4.538631 4.826564 5.286048 3.706507 3.859768 12 C 3.608615 3.144955 4.274729 3.869135 4.687978 13 H 4.263770 3.567097 4.967393 4.617670 5.536325 14 C 3.266423 2.928335 3.612524 3.829721 4.544240 15 H 3.068918 3.097729 3.233872 3.519483 4.012706 16 H 3.706816 3.207556 3.860687 4.539055 5.286997 6 7 8 9 10 6 H 0.000000 7 C 3.144796 0.000000 8 H 3.566638 1.094399 0.000000 9 C 2.928821 1.335460 2.112022 0.000000 10 H 3.098565 2.134154 3.097505 1.081255 0.000000 11 H 3.208160 2.127299 2.479547 1.080038 1.804393 12 C 3.685500 1.468248 2.162648 2.490724 2.799141 13 H 4.322184 2.162648 2.369722 3.405119 3.858668 14 C 4.018831 2.490724 3.405119 3.010564 2.809941 15 H 3.901542 2.799141 3.858669 2.809940 2.234350 16 H 4.826466 3.480647 4.289225 4.090030 3.847776 11 12 13 14 15 11 H 0.000000 12 C 3.480647 0.000000 13 H 4.289225 1.094399 0.000000 14 C 4.090030 1.335460 2.112021 0.000000 15 H 3.847776 2.134154 3.097505 1.081255 0.000000 16 H 5.169086 2.127299 2.479547 1.080038 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405890 2.1669879 1.6077627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1371022990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718448829535E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361940 -0.000001514 0.000033231 2 1 -0.000037638 0.000001037 0.000068698 3 1 0.000098772 0.000000222 -0.000063333 4 6 0.000361817 -0.000000480 0.000033313 5 1 0.000098750 -0.000000781 -0.000063321 6 1 -0.000037664 -0.000000816 0.000068714 7 6 -0.000290846 0.000000940 0.000057175 8 1 -0.000040078 0.000000074 0.000016182 9 6 -0.000091397 -0.000000013 -0.000086932 10 1 0.000007919 0.000000059 -0.000018647 11 1 -0.000008750 0.000000035 -0.000006391 12 6 -0.000290573 0.000000597 0.000057016 13 1 -0.000039999 0.000000131 0.000016129 14 6 -0.000091397 0.000000579 -0.000086834 15 1 0.000007860 -0.000000088 -0.000018597 16 1 -0.000008715 0.000000018 -0.000006404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361940 RMS 0.000103689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007205877 Magnitude of analytic gradient = 0.0007183769 Magnitude of difference = 0.0000063916 Angle between gradients (degrees)= 0.4776 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.765926366 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40522 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168911 -0.669350 -0.426396 2 1 0 1.515902 -1.262023 -1.055513 3 1 0 2.811778 -1.268970 0.204226 4 6 0 2.172244 0.658090 -0.426898 5 1 0 2.818114 1.254951 0.203272 6 1 0 1.522217 1.253559 -1.056462 7 6 0 -1.457222 0.738056 -0.233792 8 1 0 -2.047606 1.190573 -1.036599 9 6 0 -0.810489 1.507250 0.645752 10 1 0 -0.209650 1.117361 1.455855 11 1 0 -0.834260 2.586601 0.614931 12 6 0 -1.461198 -0.730193 -0.234139 13 1 0 -2.053953 -1.179126 -1.037213 14 6 0 -0.818724 -1.503297 0.645097 15 1 0 -0.215863 -1.117053 1.455443 16 1 0 -0.848344 -2.582489 0.613765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083268 0.000000 3 H 1.081899 1.807286 0.000000 4 C 1.327445 2.124330 2.126237 0.000000 5 H 2.126237 3.100880 2.523929 1.081899 0.000000 6 H 2.124330 2.515590 3.100880 1.083268 1.807285 7 C 3.894448 3.676276 4.737549 3.635479 4.328591 8 H 4.648729 4.325989 5.585930 4.296791 5.021619 9 C 3.842384 3.996908 4.585102 3.281516 3.664178 10 H 3.520335 3.866002 4.048479 3.070686 3.279520 11 H 4.550233 4.808904 5.322378 3.720703 3.909295 12 C 3.635706 3.133788 4.329061 3.894405 4.737578 13 H 4.297156 3.570865 5.022408 4.648504 5.585747 14 C 3.281696 2.898408 3.664672 3.842741 4.585818 15 H 3.070652 3.053674 3.279518 3.520994 4.049611 16 H 3.721003 3.181160 3.910185 4.550636 5.323285 6 7 8 9 10 6 H 0.000000 7 C 3.133622 0.000000 8 H 3.570434 1.094453 0.000000 9 C 2.898863 1.335485 2.112120 0.000000 10 H 3.054447 2.134294 3.097704 1.081335 0.000000 11 H 3.181751 2.127330 2.479648 1.080053 1.804427 12 C 3.675902 1.468254 2.162674 2.490740 2.799269 13 H 4.325196 2.162674 2.369708 3.405171 3.858846 14 C 3.996944 2.490740 3.405171 3.010558 2.810008 15 H 3.866573 2.799270 3.858846 2.810008 2.234423 16 H 4.808792 3.480675 4.289281 4.090039 3.847848 11 12 13 14 15 11 H 0.000000 12 C 3.480675 0.000000 13 H 4.289281 1.094452 0.000000 14 C 4.090039 1.335485 2.112119 0.000000 15 H 3.847847 2.134293 3.097702 1.081335 0.000000 16 H 5.169110 2.127330 2.479647 1.080053 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526552 2.1420456 1.5921285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9966365432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717726712671E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338775 -0.000304141 0.000040389 2 1 0.000284400 0.000201479 0.000380692 3 1 -0.000226288 0.000207268 -0.000379885 4 6 0.000340098 0.000302291 0.000040210 5 1 -0.000227285 -0.000206327 -0.000379642 6 1 0.000283443 -0.000202750 0.000380953 7 6 -0.000258923 0.000026201 0.000077054 8 1 -0.000024089 -0.000004922 0.000035012 9 6 -0.000098801 -0.000029152 -0.000109834 10 1 -0.000007111 0.000004174 -0.000037141 11 1 -0.000007815 -0.000001864 -0.000006400 12 6 -0.000258765 -0.000024700 0.000076741 13 1 -0.000024068 0.000004963 0.000034786 14 6 -0.000098692 0.000029641 -0.000109599 15 1 -0.000007099 -0.000004058 -0.000036907 16 1 -0.000007781 0.000001896 -0.000006429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380953 RMS 0.000184082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511878512 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168404 -0.669349 -0.426320 2 1 0 1.514489 -1.261996 -1.052999 3 1 0 2.812192 -1.268959 0.201828 4 6 0 2.171737 0.658092 -0.426823 5 1 0 2.818528 1.254937 0.200874 6 1 0 1.520803 1.253541 -1.053947 7 6 0 -1.456720 0.738055 -0.233978 8 1 0 -2.046666 1.190574 -1.037054 9 6 0 -0.810448 1.507248 0.645851 10 1 0 -0.210080 1.117361 1.456251 11 1 0 -0.834185 2.586600 0.615011 12 6 0 -1.460698 -0.730195 -0.234325 13 1 0 -2.053015 -1.179131 -1.037667 14 6 0 -0.818683 -1.503295 0.645196 15 1 0 -0.216291 -1.117051 1.455838 16 1 0 -0.848270 -2.582488 0.613844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082387 0.000000 3 H 1.081002 1.805179 0.000000 4 C 1.327446 2.123867 2.125773 0.000000 5 H 2.125773 3.099624 2.523904 1.081002 0.000000 6 H 2.123867 2.515545 3.099623 1.082386 1.805178 7 C 3.893496 3.674110 4.737261 3.634458 4.328280 8 H 4.647485 4.324023 5.585036 4.295444 5.020629 9 C 3.841963 3.995013 4.585630 3.281024 3.664850 10 H 3.520453 3.864170 4.049966 3.070821 3.281366 11 H 4.549848 4.807309 5.322793 3.720232 3.909878 12 C 3.634686 3.131257 4.328751 3.893453 4.737290 13 H 4.295812 3.568499 5.021420 4.647262 5.584854 14 C 3.281204 2.895821 3.665343 3.842321 4.586345 15 H 3.070786 3.051371 3.281360 3.521111 4.051096 16 H 3.720532 3.178788 3.910767 4.550252 5.323700 6 7 8 9 10 6 H 0.000000 7 C 3.131089 0.000000 8 H 3.568064 1.094413 0.000000 9 C 2.896275 1.335449 2.112034 0.000000 10 H 3.052146 2.134211 3.097576 1.081296 0.000000 11 H 3.179377 2.127311 2.479580 1.080054 1.804399 12 C 3.673736 1.468256 2.162657 2.490720 2.799206 13 H 4.323232 2.162657 2.369713 3.405119 3.858744 14 C 3.995050 2.490721 3.405119 3.010554 2.809990 15 H 3.864741 2.799207 3.858745 2.809990 2.234420 16 H 4.807199 3.480664 4.289244 4.090036 3.847833 11 12 13 14 15 11 H 0.000000 12 C 3.480664 0.000000 13 H 4.289245 1.094413 0.000000 14 C 4.090036 1.335449 2.112034 0.000000 15 H 3.847833 2.134211 3.097576 1.081296 0.000000 16 H 5.169108 2.127310 2.479579 1.080054 1.804400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528091 2.1430066 1.5926384 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0101987979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717707147897E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343251 -0.000001693 0.000033580 2 1 -0.000034298 0.000001182 0.000071044 3 1 0.000092341 0.000000415 -0.000065784 4 6 0.000343109 -0.000000192 0.000033714 5 1 0.000092315 -0.000000942 -0.000065763 6 1 -0.000034327 -0.000000974 0.000071068 7 6 -0.000276172 0.000000940 0.000054962 8 1 -0.000037984 0.000000061 0.000015616 9 6 -0.000086373 0.000000167 -0.000085097 10 1 0.000007373 0.000000112 -0.000018023 11 1 -0.000008198 0.000000052 -0.000006355 12 6 -0.000275819 0.000000512 0.000054739 13 1 -0.000037876 0.000000131 0.000015539 14 6 -0.000086465 0.000000368 -0.000084923 15 1 0.000007283 -0.000000137 -0.000017947 16 1 -0.000008161 -0.000000002 -0.000006370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343251 RMS 0.000098748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870451 Magnitude of analytic gradient = 0.0006841463 Magnitude of difference = 0.0000079488 Angle between gradients (degrees)= 0.6185 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822187331 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66644 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183387 -0.669383 -0.425023 2 1 0 1.499900 -1.261800 -1.021352 3 1 0 2.856923 -1.269129 0.172629 4 6 0 2.186713 0.658044 -0.425519 5 1 0 2.863247 1.254852 0.171688 6 1 0 1.506201 1.253435 -1.022287 7 6 0 -1.468817 0.738091 -0.231474 8 1 0 -2.066549 1.190617 -1.028840 9 6 0 -0.814182 1.507264 0.642207 10 1 0 -0.206086 1.117410 1.446943 11 1 0 -0.838415 2.586633 0.611764 12 6 0 -1.472776 -0.730168 -0.231833 13 1 0 -2.072830 -1.179074 -1.029501 14 6 0 -0.822423 -1.503288 0.641562 15 1 0 -0.212355 -1.117114 1.446578 16 1 0 -0.852478 -2.582495 0.610589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083384 0.000000 3 H 1.081912 1.807528 0.000000 4 C 1.327431 2.124272 2.126254 0.000000 5 H 2.126253 3.100903 2.523988 1.081912 0.000000 6 H 2.124272 2.515243 3.100903 1.083384 1.807527 7 C 3.918806 3.665618 4.785839 3.661552 4.381365 8 H 4.678263 4.328275 5.633334 4.328726 5.074276 9 C 3.855151 3.973678 4.626647 3.296451 3.715990 10 H 3.522282 3.829297 4.086743 3.072885 3.326555 11 H 4.561562 4.790117 5.358661 3.734543 3.958485 12 C 3.661768 3.121342 4.381822 3.918738 4.785836 13 H 4.329037 3.573697 5.075006 4.677981 5.633090 14 C 3.296649 2.866493 3.716492 3.855505 4.627341 15 H 3.072936 3.007230 3.326638 3.522991 4.087896 16 H 3.734832 3.152959 3.959343 4.561940 5.359522 6 7 8 9 10 6 H 0.000000 7 C 3.121169 0.000000 8 H 3.573308 1.094466 0.000000 9 C 2.866906 1.335475 2.112128 0.000000 10 H 3.007911 2.134352 3.097771 1.081373 0.000000 11 H 3.153532 2.127338 2.479668 1.080070 1.804433 12 C 3.665215 1.468264 2.162683 2.490741 2.799346 13 H 4.327425 2.162683 2.369699 3.405174 3.858931 14 C 3.973714 2.490742 3.405174 3.010563 2.810084 15 H 3.829913 2.799347 3.858931 2.810083 2.234533 16 H 4.789991 3.480695 4.289298 4.090060 3.847936 11 12 13 14 15 11 H 0.000000 12 C 3.480695 0.000000 13 H 4.289298 1.094466 0.000000 14 C 4.090060 1.335475 2.112127 0.000000 15 H 3.847935 2.134351 3.097769 1.081372 0.000000 16 H 5.169147 2.127337 2.479667 1.080070 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650818 2.1183683 1.5771340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8714921713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717016854664E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325863 -0.000306488 0.000037228 2 1 0.000307699 0.000202503 0.000365708 3 1 -0.000252442 0.000209437 -0.000366503 4 6 0.000327162 0.000304715 0.000037072 5 1 -0.000253423 -0.000208321 -0.000366233 6 1 0.000306764 -0.000203930 0.000365987 7 6 -0.000244204 0.000025267 0.000073846 8 1 -0.000022003 -0.000004684 0.000033153 9 6 -0.000099118 -0.000027959 -0.000102966 10 1 -0.000007911 0.000003892 -0.000034544 11 1 -0.000007744 -0.000001752 -0.000006057 12 6 -0.000243967 -0.000023769 0.000073395 13 1 -0.000021999 0.000004686 0.000032828 14 6 -0.000099088 0.000028378 -0.000102606 15 1 -0.000007880 -0.000003752 -0.000034211 16 1 -0.000007709 0.000001778 -0.000006097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366503 RMS 0.000182857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553099805 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182842 -0.669382 -0.424938 2 1 0 1.498472 -1.261776 -1.018660 3 1 0 2.857283 -1.269116 0.170061 4 6 0 2.186169 0.658046 -0.425434 5 1 0 2.863607 1.254837 0.169120 6 1 0 1.504773 1.253419 -1.019595 7 6 0 -1.468278 0.738090 -0.231682 8 1 0 -2.065538 1.190617 -1.029350 9 6 0 -0.814139 1.507262 0.642318 10 1 0 -0.206550 1.117412 1.447388 11 1 0 -0.838336 2.586633 0.611851 12 6 0 -1.472238 -0.730170 -0.232041 13 1 0 -2.071822 -1.179079 -1.030009 14 6 0 -0.822380 -1.503287 0.641672 15 1 0 -0.212816 -1.117113 1.447022 16 1 0 -0.852400 -2.582496 0.610677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082496 0.000000 3 H 1.081007 1.805403 0.000000 4 C 1.327432 2.123808 2.125785 0.000000 5 H 2.125785 3.099638 2.523961 1.081007 0.000000 6 H 2.123808 2.515203 3.099637 1.082496 1.805402 7 C 3.917781 3.663387 4.785474 3.660455 4.380971 8 H 4.676927 4.326258 5.632321 4.327280 5.073157 9 C 3.854700 3.971724 4.627164 3.295924 3.716646 10 H 3.522419 3.827405 4.088295 3.073041 3.328471 11 H 4.561149 4.788474 5.359065 3.734037 3.959050 12 C 3.660672 3.118732 4.381427 3.917714 4.785471 13 H 4.327594 3.571270 5.073890 4.676647 5.632079 14 C 3.296122 2.863806 3.717147 3.855054 4.627857 15 H 3.073089 3.004833 3.328550 3.523125 4.089445 16 H 3.734327 3.150498 3.959907 4.561528 5.359926 6 7 8 9 10 6 H 0.000000 7 C 3.118558 0.000000 8 H 3.570876 1.094428 0.000000 9 C 2.864218 1.335440 2.112045 0.000000 10 H 3.005516 2.134273 3.097649 1.081336 0.000000 11 H 3.151068 2.127319 2.479602 1.080071 1.804407 12 C 3.662985 1.468265 2.162667 2.490723 2.799287 13 H 4.325412 2.162667 2.369704 3.405125 3.858835 14 C 3.971760 2.490723 3.405125 3.010560 2.810069 15 H 3.828020 2.799288 3.858836 2.810069 2.234534 16 H 4.788350 3.480685 4.289262 4.090059 3.847925 11 12 13 14 15 11 H 0.000000 12 C 3.480684 0.000000 13 H 4.289263 1.094428 0.000000 14 C 4.090059 1.335440 2.112045 0.000000 15 H 3.847924 2.134273 3.097648 1.081335 0.000000 16 H 5.169148 2.127319 2.479601 1.080071 1.804407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652123 2.1193770 1.5776753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8855241028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716997134121E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330338 -0.000001904 0.000029222 2 1 -0.000028164 0.000001289 0.000070046 3 1 0.000084078 0.000000623 -0.000065668 4 6 0.000330188 0.000000098 0.000029398 5 1 0.000084049 -0.000001108 -0.000065640 6 1 -0.000028195 -0.000001111 0.000070077 7 6 -0.000261248 0.000000928 0.000052571 8 1 -0.000035397 0.000000052 0.000014644 9 6 -0.000087394 0.000000305 -0.000078361 10 1 0.000005863 0.000000154 -0.000016605 11 1 -0.000008136 0.000000063 -0.000005928 12 6 -0.000260784 0.000000439 0.000052257 13 1 -0.000035250 0.000000126 0.000014533 14 6 -0.000087587 0.000000231 -0.000078104 15 1 0.000005733 -0.000000171 -0.000016496 16 1 -0.000008094 -0.000000014 -0.000005947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330338 RMS 0.000094326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568402 Magnitude of analytic gradient = 0.0006535110 Magnitude of difference = 0.0000090769 Angle between gradients (degrees)= 0.7385 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856110469 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92760 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198222 -0.669416 -0.423850 2 1 0 1.486471 -1.261598 -0.986529 3 1 0 2.900241 -1.269277 0.139902 4 6 0 2.201542 0.657996 -0.424338 5 1 0 2.906553 1.254751 0.138976 6 1 0 1.492758 1.253319 -0.987447 7 6 0 -1.480396 0.738127 -0.229146 8 1 0 -2.085068 1.190661 -1.021273 9 6 0 -0.818254 1.507283 0.638857 10 1 0 -0.203355 1.117479 1.438475 11 1 0 -0.842894 2.586671 0.608738 12 6 0 -1.484330 -0.730143 -0.229522 13 1 0 -2.091255 -1.179025 -1.022005 14 6 0 -0.826507 -1.503283 0.638225 15 1 0 -0.209708 -1.117191 1.438179 16 1 0 -0.856932 -2.582507 0.607551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083456 0.000000 3 H 1.081887 1.807664 0.000000 4 C 1.327417 2.124201 2.126247 0.000000 5 H 2.126247 3.100872 2.524036 1.081887 0.000000 6 H 2.124201 2.514925 3.100873 1.083456 1.807663 7 C 3.943516 3.657161 4.832788 3.687979 4.432576 8 H 4.707800 4.332514 5.679166 4.360630 5.125092 9 C 3.868656 3.952258 4.667489 3.312226 3.766675 10 H 3.525454 3.794228 4.124949 3.076479 3.373287 11 H 4.573481 4.772839 5.394367 3.749083 4.006624 12 C 3.688176 3.111457 4.433013 3.943417 4.832747 13 H 4.360860 3.578854 5.125739 4.707436 5.678839 14 C 3.312450 2.836919 3.767192 3.869012 4.668162 15 H 3.076651 2.962614 3.373490 3.526242 4.126150 16 H 3.749356 3.126888 4.007445 4.573830 5.395176 6 7 8 9 10 6 H 0.000000 7 C 3.111284 0.000000 8 H 3.578535 1.094478 0.000000 9 C 2.837277 1.335463 2.112131 0.000000 10 H 2.963165 2.134408 3.097831 1.081405 0.000000 11 H 3.127444 2.127340 2.479673 1.080088 1.804438 12 C 3.656723 1.468275 2.162694 2.490746 2.799432 13 H 4.331586 2.162693 2.369694 3.405179 3.859022 14 C 3.952298 2.490747 3.405179 3.010578 2.810180 15 H 3.794913 2.799432 3.859023 2.810179 2.234679 16 H 4.772695 3.480715 4.289311 4.090093 3.848051 11 12 13 14 15 11 H 0.000000 12 C 3.480714 0.000000 13 H 4.289311 1.094478 0.000000 14 C 4.090093 1.335463 2.112130 0.000000 15 H 3.848049 2.134407 3.097829 1.081404 0.000000 16 H 5.169197 2.127339 2.479671 1.080088 1.804437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773013 2.0944053 1.5620084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7429023762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716346687693E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315942 -0.000295719 0.000029960 2 1 0.000316629 0.000194771 0.000334959 3 1 -0.000263947 0.000202505 -0.000337380 4 6 0.000317182 0.000294002 0.000029824 5 1 -0.000264869 -0.000201287 -0.000337105 6 1 0.000315754 -0.000196280 0.000335227 7 6 -0.000229161 0.000023051 0.000069027 8 1 -0.000020122 -0.000004214 0.000030008 9 6 -0.000102557 -0.000025372 -0.000090836 10 1 -0.000008696 0.000003423 -0.000030463 11 1 -0.000007997 -0.000001570 -0.000005382 12 6 -0.000228812 -0.000021537 0.000068397 13 1 -0.000020138 0.000004172 0.000029557 14 6 -0.000102609 0.000025719 -0.000090345 15 1 -0.000008638 -0.000003254 -0.000030010 16 1 -0.000007960 0.000001590 -0.000005437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337380 RMS 0.000175878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580033177 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197667 -0.669415 -0.423754 2 1 0 1.485067 -1.261578 -0.983725 3 1 0 2.900561 -1.269264 0.137236 4 6 0 2.200987 0.657998 -0.424241 5 1 0 2.906872 1.254736 0.136311 6 1 0 1.491354 1.253308 -0.984643 7 6 0 -1.479853 0.738126 -0.229364 8 1 0 -2.084057 1.190661 -1.021801 9 6 0 -0.818204 1.507283 0.638966 10 1 0 -0.203811 1.117483 1.438929 11 1 0 -0.842807 2.586672 0.608819 12 6 0 -1.483789 -0.730145 -0.229739 13 1 0 -2.090248 -1.179029 -1.022531 14 6 0 -0.826457 -1.503283 0.638334 15 1 0 -0.210159 -1.117192 1.438631 16 1 0 -0.856846 -2.582508 0.607632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082600 0.000000 3 H 1.081013 1.805612 0.000000 4 C 1.327418 2.123756 2.125794 0.000000 5 H 2.125794 3.099653 2.524008 1.081013 0.000000 6 H 2.123756 2.514894 3.099653 1.082600 1.805612 7 C 3.942475 3.654946 4.832394 3.686866 4.432151 8 H 4.706453 4.330539 5.678117 4.359175 5.123934 9 C 3.868187 3.950288 4.667993 3.311678 3.767312 10 H 3.525576 3.792294 4.126510 3.076618 3.375204 11 H 4.573050 4.771186 5.394759 3.748556 4.007170 12 C 3.687064 3.108861 4.432588 3.942377 4.832354 13 H 4.359410 3.576478 5.124585 4.706093 5.677794 14 C 3.311901 2.834190 3.767827 3.868542 4.668666 15 H 3.076785 2.960142 3.375401 3.526360 4.127707 16 H 3.748830 3.124392 4.007990 4.573400 5.395569 6 7 8 9 10 6 H 0.000000 7 C 3.108686 0.000000 8 H 3.576152 1.094444 0.000000 9 C 2.834549 1.335432 2.112056 0.000000 10 H 2.960698 2.134338 3.097721 1.081372 0.000000 11 H 3.124946 2.127322 2.479611 1.080090 1.804415 12 C 3.654509 1.468276 2.162679 2.490730 2.799380 13 H 4.329615 2.162679 2.369698 3.405134 3.858938 14 C 3.950328 2.490730 3.405134 3.010577 2.810170 15 H 3.792976 2.799380 3.858938 2.810169 2.234684 16 H 4.771044 3.480705 4.289278 4.090094 3.848044 11 12 13 14 15 11 H 0.000000 12 C 3.480705 0.000000 13 H 4.289279 1.094444 0.000000 14 C 4.090094 1.335432 2.112056 0.000000 15 H 3.848043 2.134337 3.097721 1.081371 0.000000 16 H 5.169199 2.127322 2.479610 1.080090 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774216 2.0954140 1.5625527 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7568252368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716328485448E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320156 -0.000002050 0.000021310 2 1 -0.000020424 0.000001307 0.000065752 3 1 0.000074630 0.000000777 -0.000062790 4 6 0.000320024 0.000000307 0.000021497 5 1 0.000074603 -0.000001210 -0.000062760 6 1 -0.000020452 -0.000001170 0.000065782 7 6 -0.000245052 0.000000887 0.000049627 8 1 -0.000032327 0.000000049 0.000013273 9 6 -0.000092352 0.000000386 -0.000067557 10 1 0.000003672 0.000000177 -0.000014514 11 1 -0.000008401 0.000000068 -0.000005163 12 6 -0.000244446 0.000000391 0.000049191 13 1 -0.000032132 0.000000113 0.000013121 14 6 -0.000092651 0.000000170 -0.000067213 15 1 0.000003499 -0.000000183 -0.000014366 16 1 -0.000008348 -0.000000018 -0.000005191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320156 RMS 0.000089941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006263982 Magnitude of analytic gradient = 0.0006231281 Magnitude of difference = 0.0000093247 Angle between gradients (degrees)= 0.8008 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872948200 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18868 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213703 -0.669452 -0.423023 2 1 0 1.476395 -1.261429 -0.952057 3 1 0 2.941510 -1.269411 0.106788 4 6 0 2.217017 0.657947 -0.423501 5 1 0 2.947811 1.254647 0.105878 6 1 0 1.482671 1.253218 -0.952960 7 6 0 -1.492018 0.738163 -0.226808 8 1 0 -2.103073 1.190707 -1.014032 9 6 0 -0.822937 1.507306 0.635850 10 1 0 -0.201833 1.117562 1.430722 11 1 0 -0.847926 2.586712 0.605999 12 6 0 -1.495917 -0.730119 -0.227210 13 1 0 -2.109126 -1.178980 -1.014867 14 6 0 -0.831208 -1.503278 0.635237 15 1 0 -0.208306 -1.117274 1.430525 16 1 0 -0.861930 -2.582519 0.604793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083484 0.000000 3 H 1.081829 1.807700 0.000000 4 C 1.327404 2.124123 2.126219 0.000000 5 H 2.126219 3.100795 2.524066 1.081829 0.000000 6 H 2.124124 2.514655 3.100796 1.083484 1.807699 7 C 3.968910 3.651825 4.878299 3.715113 4.482133 8 H 4.737514 4.339286 5.723307 4.392692 5.173947 9 C 3.883384 3.933734 4.707560 3.329408 3.816182 10 H 3.530525 3.762138 4.163058 3.082244 3.419688 11 H 4.586399 4.757961 5.429431 3.764821 4.053657 12 C 3.715279 3.105210 4.482538 3.968770 4.878213 13 H 4.392806 3.587018 5.174476 4.737038 5.722868 14 C 3.329663 2.811231 3.816720 3.883748 4.708222 15 H 3.082582 2.921591 3.420053 3.531433 4.164345 16 H 3.765069 3.104323 4.054431 4.586711 5.430182 6 7 8 9 10 6 H 0.000000 7 C 3.105052 0.000000 8 H 3.586809 1.094489 0.000000 9 C 2.811530 1.335451 2.112130 0.000000 10 H 2.921968 2.134461 3.097884 1.081431 0.000000 11 H 3.104873 2.127335 2.479663 1.080107 1.804440 12 C 3.651345 1.468287 2.162706 2.490752 2.799520 13 H 4.338251 2.162706 2.369695 3.405184 3.859116 14 C 3.933786 2.490752 3.405185 3.010595 2.810286 15 H 3.762929 2.799520 3.859116 2.810285 2.234845 16 H 4.757796 3.480732 4.289319 4.090129 3.848179 11 12 13 14 15 11 H 0.000000 12 C 3.480732 0.000000 13 H 4.289320 1.094489 0.000000 14 C 4.090128 1.335450 2.112129 0.000000 15 H 3.848177 2.134459 3.097881 1.081429 0.000000 16 H 5.169249 2.127335 2.479661 1.080107 1.804439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889505 2.0696815 1.5465358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6059391362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000407 -0.000001 -0.000053 Rot= 1.000000 -0.000001 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715724682591E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305567 -0.000273707 0.000020240 2 1 0.000310164 0.000179718 0.000293620 3 1 -0.000260085 0.000187628 -0.000297199 4 6 0.000306760 0.000272045 0.000020108 5 1 -0.000260930 -0.000186416 -0.000296955 6 1 0.000309359 -0.000181197 0.000293839 7 6 -0.000212984 0.000019897 0.000062658 8 1 -0.000018369 -0.000003589 0.000025950 9 6 -0.000106662 -0.000021807 -0.000075294 10 1 -0.000009266 0.000002845 -0.000025508 11 1 -0.000008361 -0.000001350 -0.000004479 12 6 -0.000212484 -0.000018358 0.000061806 13 1 -0.000018406 0.000003499 0.000025350 14 6 -0.000106803 0.000022073 -0.000074667 15 1 -0.000009180 -0.000002647 -0.000024916 16 1 -0.000008319 0.000001365 -0.000004554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310164 RMS 0.000163722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587918955 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213163 -0.669451 -0.422914 2 1 0 1.475044 -1.261414 -0.949207 3 1 0 2.941808 -1.269399 0.104098 4 6 0 2.216477 0.657949 -0.423393 5 1 0 2.948109 1.254632 0.103188 6 1 0 1.481320 1.253212 -0.950110 7 6 0 -1.491502 0.738162 -0.227023 8 1 0 -2.102122 1.190706 -1.014545 9 6 0 -0.822877 1.507307 0.635944 10 1 0 -0.202246 1.117567 1.431151 11 1 0 -0.847830 2.586714 0.606063 12 6 0 -1.495403 -0.730120 -0.227424 13 1 0 -2.108181 -1.178984 -1.015376 14 6 0 -0.831147 -1.503279 0.635331 15 1 0 -0.208712 -1.117277 1.430950 16 1 0 -0.861835 -2.582521 0.604857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082693 0.000000 3 H 1.081019 1.805800 0.000000 4 C 1.327404 2.123714 2.125799 0.000000 5 H 2.125800 3.099669 2.524040 1.081020 0.000000 6 H 2.123714 2.514633 3.099669 1.082693 1.805799 7 C 3.967907 3.649691 4.877927 3.714041 4.481732 8 H 4.736232 4.337427 5.722299 4.391308 5.172837 9 C 3.882910 3.931789 4.708058 3.328855 3.816806 10 H 3.530607 3.760180 4.164583 3.082337 3.421551 11 H 4.585965 4.756332 5.429818 3.764291 4.054192 12 C 3.714210 3.102708 4.482138 3.967769 4.877842 13 H 4.391429 3.584783 5.173372 4.735761 5.721865 14 C 3.329110 2.808518 3.817341 3.883274 4.708718 15 H 3.082667 2.919068 3.421908 3.531509 4.165865 16 H 3.764540 3.101845 4.054966 4.586278 5.430570 6 7 8 9 10 6 H 0.000000 7 C 3.102547 0.000000 8 H 3.584566 1.094460 0.000000 9 C 2.808818 1.335424 2.112065 0.000000 10 H 2.919452 2.134401 3.097790 1.081403 0.000000 11 H 3.102393 2.127320 2.479608 1.080108 1.804422 12 C 3.649213 1.468288 2.162693 2.490738 2.799478 13 H 4.336398 2.162693 2.369698 3.405147 3.859045 14 C 3.931840 2.490739 3.405147 3.010597 2.810281 15 H 3.760967 2.799478 3.859046 2.810280 2.234854 16 H 4.756169 3.480724 4.289291 4.090132 3.848178 11 12 13 14 15 11 H 0.000000 12 C 3.480724 0.000000 13 H 4.289292 1.094461 0.000000 14 C 4.090131 1.335424 2.112065 0.000000 15 H 3.848176 2.134401 3.097790 1.081402 0.000000 16 H 5.169254 2.127320 2.479607 1.080108 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890733 2.0706453 1.5470560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6192202245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715709182994E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309417 -0.000002103 0.000011708 2 1 -0.000012537 0.000001246 0.000059103 3 1 0.000064899 0.000000856 -0.000057759 4 6 0.000309337 0.000000426 0.000011854 5 1 0.000064880 -0.000001234 -0.000057736 6 1 -0.000012556 -0.000001152 0.000059127 7 6 -0.000226974 0.000000818 0.000045891 8 1 -0.000028891 0.000000050 0.000011602 9 6 -0.000098524 0.000000392 -0.000054334 10 1 0.000001209 0.000000178 -0.000012015 11 1 -0.000008778 0.000000065 -0.000004183 12 6 -0.000226185 0.000000364 0.000045297 13 1 -0.000028637 0.000000094 0.000011398 14 6 -0.000098930 0.000000188 -0.000053909 15 1 0.000000981 -0.000000173 -0.000011822 16 1 -0.000008712 -0.000000014 -0.000004223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309417 RMS 0.000085232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005932892 Magnitude of analytic gradient = 0.0005905022 Magnitude of difference = 0.0000087764 Angle between gradients (degrees)= 0.8056 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868940877 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44969 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.229945 -0.669490 -0.422628 2 1 0 1.469914 -1.261296 -0.918668 3 1 0 2.980696 -1.269532 0.073877 4 6 0 2.233257 0.657898 -0.423102 5 1 0 2.986994 1.254539 0.072977 6 1 0 1.476187 1.253136 -0.919562 7 6 0 -1.503672 0.738199 -0.224483 8 1 0 -2.120435 1.190754 -1.007252 9 6 0 -0.828357 1.507329 0.633295 10 1 0 -0.201754 1.117651 1.423898 11 1 0 -0.853641 2.586752 0.603662 12 6 0 -1.507522 -0.730095 -0.224923 13 1 0 -2.126297 -1.178941 -1.008237 14 6 0 -0.836653 -1.503268 0.632708 15 1 0 -0.208396 -1.117356 1.423842 16 1 0 -0.867597 -2.582526 0.602424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083484 0.000000 3 H 1.081755 1.807671 0.000000 4 C 1.327391 2.124048 2.126179 0.000000 5 H 2.126179 3.100696 2.524079 1.081755 0.000000 6 H 2.124049 2.514440 3.100697 1.083484 1.807671 7 C 3.995090 3.649944 4.922353 3.743065 4.530029 8 H 4.767400 4.348679 5.765708 4.424907 5.220804 9 C 3.899580 3.918664 4.746871 3.348282 3.864552 10 H 3.537894 3.733829 4.201093 3.090641 3.465810 11 H 4.600531 4.745932 5.463857 3.782018 4.099621 12 C 3.743183 3.102996 4.530383 3.994899 4.922213 13 H 4.424853 3.598269 5.221164 4.766767 5.765119 14 C 3.348574 2.790264 3.865111 3.899964 4.747534 15 H 3.091204 2.885272 3.466391 3.538982 4.202527 16 H 3.782222 3.085989 4.100326 4.600798 5.464545 6 7 8 9 10 6 H 0.000000 7 C 3.102878 0.000000 8 H 3.598231 1.094500 0.000000 9 C 2.790502 1.335437 2.112127 0.000000 10 H 2.885420 2.134510 3.097930 1.081450 0.000000 11 H 3.086558 2.127325 2.479641 1.080126 1.804440 12 C 3.649417 1.468299 2.162721 2.490756 2.799607 13 H 4.347500 2.162720 2.369703 3.405190 3.859207 14 C 3.918742 2.490756 3.405190 3.010608 2.810391 15 H 3.734781 2.799607 3.859207 2.810389 2.235016 16 H 4.745742 3.480745 4.289325 4.090159 3.848308 11 12 13 14 15 11 H 0.000000 12 C 3.480745 0.000000 13 H 4.289326 1.094499 0.000000 14 C 4.090159 1.335437 2.112125 0.000000 15 H 3.848305 2.134508 3.097926 1.081447 0.000000 16 H 5.169297 2.127324 2.479639 1.080126 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997445 2.0440390 1.5306571 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4581129517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000409 -0.000001 -0.000056 Rot= 1.000000 -0.000001 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715155852120E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291957 -0.000246351 0.000010181 2 1 0.000293282 0.000161386 0.000249901 3 1 -0.000246022 0.000168837 -0.000254000 4 6 0.000293162 0.000244765 0.000010022 5 1 -0.000246806 -0.000167730 -0.000253827 6 1 0.000292525 -0.000162733 0.000250034 7 6 -0.000195420 0.000016196 0.000055045 8 1 -0.000016730 -0.000002890 0.000021435 9 6 -0.000109115 -0.000017688 -0.000058601 10 1 -0.000009440 0.000002235 -0.000020300 11 1 -0.000008631 -0.000001110 -0.000003489 12 6 -0.000194712 -0.000014625 0.000053913 13 1 -0.000016783 0.000002747 0.000020659 14 6 -0.000109358 0.000017850 -0.000057832 15 1 -0.000009329 -0.000002006 -0.000019547 16 1 -0.000008579 0.000001118 -0.000003594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293282 RMS 0.000148920 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573518438 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.229444 -0.669489 -0.422512 2 1 0 1.468662 -1.261285 -0.915852 3 1 0 2.980972 -1.269521 0.071236 4 6 0 2.232756 0.657899 -0.422986 5 1 0 2.987269 1.254526 0.070336 6 1 0 1.474934 1.253134 -0.916746 7 6 0 -1.503206 0.738198 -0.224685 8 1 0 -2.119585 1.190753 -1.007723 9 6 0 -0.828290 1.507331 0.633371 10 1 0 -0.202106 1.117658 1.424278 11 1 0 -0.853540 2.586755 0.603705 12 6 0 -1.507058 -0.730096 -0.225123 13 1 0 -2.125456 -1.178944 -1.008704 14 6 0 -0.836585 -1.503271 0.632782 15 1 0 -0.208740 -1.117362 1.424217 16 1 0 -0.867497 -2.582530 0.602468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082773 0.000000 3 H 1.081027 1.805960 0.000000 4 C 1.327392 2.123682 2.125801 0.000000 5 H 2.125801 3.099684 2.524055 1.081027 0.000000 6 H 2.123682 2.514427 3.099684 1.082772 1.805959 7 C 3.994169 3.647964 4.922027 3.742082 4.529679 8 H 4.766238 4.347005 5.764788 4.423655 5.219793 9 C 3.899124 3.916799 4.747355 3.347749 3.865154 10 H 3.537932 3.731895 4.202538 3.090682 3.467565 11 H 4.600112 4.744374 5.464235 3.781507 4.100138 12 C 3.742202 3.100673 4.530035 3.993981 4.921889 13 H 4.423609 3.596260 5.220161 4.765613 5.764205 14 C 3.348040 2.787649 3.865710 3.899507 4.748016 15 H 3.091235 2.882760 3.468136 3.539012 4.203964 16 H 3.781713 3.083605 4.100843 4.600381 5.464923 6 7 8 9 10 6 H 0.000000 7 C 3.100552 0.000000 8 H 3.596212 1.094477 0.000000 9 C 2.787888 1.335415 2.112073 0.000000 10 H 2.882917 2.134462 3.097854 1.081428 0.000000 11 H 3.084170 2.127312 2.479596 1.080127 1.804426 12 C 3.647440 1.468300 2.162710 2.490746 2.799575 13 H 4.345834 2.162710 2.369705 3.405161 3.859152 14 C 3.916877 2.490746 3.405160 3.010613 2.810391 15 H 3.732842 2.799575 3.859152 2.810390 2.235029 16 H 4.744187 3.480739 4.289301 4.090165 3.848312 11 12 13 14 15 11 H 0.000000 12 C 3.480739 0.000000 13 H 4.289303 1.094477 0.000000 14 C 4.090164 1.335416 2.112073 0.000000 15 H 3.848309 2.134462 3.097853 1.081427 0.000000 16 H 5.169304 2.127312 2.479594 1.080127 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998748 2.0449185 1.5311306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4703303711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143302037E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295468 -0.000002032 0.000002435 2 1 -0.000005799 0.000001119 0.000051523 3 1 0.000055744 0.000000842 -0.000051664 4 6 0.000295486 0.000000442 0.000002477 5 1 0.000055741 -0.000001171 -0.000051657 6 1 -0.000005800 -0.000001060 0.000051527 7 6 -0.000206988 0.000000731 0.000041362 8 1 -0.000025289 0.000000052 0.000009792 9 6 -0.000103281 0.000000338 -0.000040707 10 1 -0.000001111 0.000000162 -0.000009439 11 1 -0.000009062 0.000000057 -0.000003140 12 6 -0.000205961 0.000000346 0.000040556 13 1 -0.000024958 0.000000073 0.000009522 14 6 -0.000103808 0.000000253 -0.000040199 15 1 -0.000001406 -0.000000147 -0.000009190 16 1 -0.000008977 -0.000000006 -0.000003199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295486 RMS 0.000079936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005559066 Magnitude of analytic gradient = 0.0005538122 Magnitude of difference = 0.0000076821 Angle between gradients (degrees)= 0.7632 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854649638 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71070 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246906 -0.669530 -0.422689 2 1 0 1.466803 -1.261196 -0.886675 3 1 0 3.017921 -1.269640 0.041472 4 6 0 2.250223 0.657847 -0.423165 5 1 0 3.024228 1.254429 0.040567 6 1 0 1.473087 1.253072 -0.887576 7 6 0 -1.515299 0.738236 -0.222203 8 1 0 -2.137036 1.190805 -1.001033 9 6 0 -0.834532 1.507348 0.631249 10 1 0 -0.203178 1.117738 1.418114 11 1 0 -0.860066 2.586788 0.601793 12 6 0 -1.519077 -0.730071 -0.222699 13 1 0 -2.142625 -1.178908 -1.002239 14 6 0 -0.842865 -1.503253 0.630695 15 1 0 -0.210062 -1.117431 1.418258 16 1 0 -0.873952 -2.582527 0.600503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083472 0.000000 3 H 1.081685 1.807621 0.000000 4 C 1.327381 2.123985 2.126136 0.000000 5 H 2.126136 3.100600 2.524077 1.081685 0.000000 6 H 2.123986 2.514277 3.100600 1.083472 1.807620 7 C 4.021962 3.651326 4.964995 3.771737 4.576331 8 H 4.797319 4.360395 5.806392 4.457131 5.265703 9 C 3.917249 3.907054 4.785488 3.368851 3.911893 10 H 3.547647 3.709477 4.239127 3.101772 3.511762 11 H 4.615890 4.736754 5.497707 3.800691 4.144622 12 C 3.771775 3.104584 4.576601 4.021707 4.964794 13 H 4.456829 3.612215 5.265814 4.796468 5.805596 14 C 3.369183 2.774089 3.912471 3.917673 4.786175 15 H 3.102643 2.853991 3.512633 3.549008 4.240801 16 H 3.800821 3.071930 4.145223 4.616101 5.498325 6 7 8 9 10 6 H 0.000000 7 C 3.104549 0.000000 8 H 3.612442 1.094510 0.000000 9 C 2.774273 1.335424 2.112122 0.000000 10 H 2.853837 2.134555 3.097970 1.081462 0.000000 11 H 3.072559 2.127309 2.479611 1.080144 1.804436 12 C 3.650748 1.468311 2.162739 2.490757 2.799689 13 H 4.359019 2.162738 2.369720 3.405196 3.859294 14 C 3.907186 2.490757 3.405196 3.010612 2.810484 15 H 3.710680 2.799688 3.859294 2.810482 2.235180 16 H 4.736538 3.480752 4.289328 4.090180 3.848427 11 12 13 14 15 11 H 0.000000 12 C 3.480752 0.000000 13 H 4.289329 1.094508 0.000000 14 C 4.090179 1.335424 2.112120 0.000000 15 H 3.848423 2.134552 3.097965 1.081459 0.000000 16 H 5.169334 2.127309 2.479609 1.080144 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095247 2.0175978 1.5144458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2994283626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000407 -0.000001 -0.000057 Rot= 1.000000 -0.000001 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641425011E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273790 -0.000219650 0.000001580 2 1 0.000272812 0.000143765 0.000210349 3 1 -0.000228698 0.000150325 -0.000214453 4 6 0.000275115 0.000218173 0.000001347 5 1 -0.000229474 -0.000149413 -0.000214392 6 1 0.000272046 -0.000144887 0.000210358 7 6 -0.000176579 0.000012481 0.000046835 8 1 -0.000015126 -0.000002218 0.000017007 9 6 -0.000108560 -0.000013580 -0.000042882 10 1 -0.000009227 0.000001673 -0.000015438 11 1 -0.000008676 -0.000000872 -0.000002541 12 6 -0.000175590 -0.000010866 0.000045333 13 1 -0.000015185 0.000002014 0.000016012 14 6 -0.000108940 0.000013595 -0.000041945 15 1 -0.000009100 -0.000001412 -0.000014486 16 1 -0.000008609 0.000000871 -0.000002686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275115 RMS 0.000134077 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543829590 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246453 -0.669529 -0.422572 2 1 0 1.465678 -1.261189 -0.883947 3 1 0 3.018164 -1.269631 0.038925 4 6 0 2.249770 0.657848 -0.423048 5 1 0 3.024470 1.254417 0.038020 6 1 0 1.471961 1.253073 -0.884848 7 6 0 -1.514887 0.738235 -0.222387 8 1 0 -2.136295 1.190803 -1.001456 9 6 0 -0.834462 1.507351 0.631307 10 1 0 -0.203471 1.117747 1.418443 11 1 0 -0.859964 2.586792 0.601818 12 6 0 -1.518669 -0.730072 -0.222882 13 1 0 -2.141895 -1.178910 -1.002655 14 6 0 -0.842793 -1.503256 0.630752 15 1 0 -0.210344 -1.117438 1.418581 16 1 0 -0.873853 -2.582532 0.600530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082838 0.000000 3 H 1.081036 1.806094 0.000000 4 C 1.327381 2.123660 2.125800 0.000000 5 H 2.125800 3.099698 2.524056 1.081036 0.000000 6 H 2.123660 2.514269 3.099699 1.082838 1.806093 7 C 4.021138 3.649538 4.964711 3.770858 4.576027 8 H 4.796292 4.358931 5.805564 4.456025 5.264794 9 C 3.916823 3.905310 4.785945 3.368353 3.912457 10 H 3.547650 3.707613 4.240468 3.101772 3.513382 11 H 4.615498 4.735299 5.498065 3.800213 4.145108 12 C 3.770900 3.102486 4.576299 4.020885 4.964512 13 H 4.455734 3.610464 5.264915 4.795451 5.804776 14 C 3.368684 2.771632 3.913033 3.917245 4.786629 15 H 3.102631 2.851552 3.514239 3.549000 4.242131 16 H 3.800346 3.069694 4.145709 4.615712 5.498684 6 7 8 9 10 6 H 0.000000 7 C 3.102447 0.000000 8 H 3.610677 1.094492 0.000000 9 C 2.771817 1.335407 2.112081 0.000000 10 H 2.851410 2.134518 3.097912 1.081445 0.000000 11 H 3.070319 2.127299 2.479575 1.080145 1.804426 12 C 3.648963 1.468312 2.162730 2.490751 2.799666 13 H 4.357566 2.162730 2.369721 3.405175 3.859254 14 C 3.905442 2.490751 3.405173 3.010618 2.810489 15 H 3.708808 2.799666 3.859254 2.810487 2.235196 16 H 4.735088 3.480748 4.289309 4.090188 3.848435 11 12 13 14 15 11 H 0.000000 12 C 3.480748 0.000000 13 H 4.289312 1.094492 0.000000 14 C 4.090186 1.335407 2.112081 0.000000 15 H 3.848432 2.134518 3.097911 1.081444 0.000000 16 H 5.169342 2.127299 2.479574 1.080145 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096583 2.0183792 1.5148655 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3104385556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631373290E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277090 -0.000001879 -0.000005051 2 1 -0.000000833 0.000000972 0.000044308 3 1 0.000047606 0.000000775 -0.000045595 4 6 0.000277254 0.000000408 -0.000005188 5 1 0.000047626 -0.000001060 -0.000045617 6 1 -0.000000810 -0.000000935 0.000044282 7 6 -0.000185597 0.000000641 0.000036266 8 1 -0.000021724 0.000000053 0.000008010 9 6 -0.000104944 0.000000255 -0.000028309 10 1 -0.000002995 0.000000138 -0.000007060 11 1 -0.000009115 0.000000046 -0.000002170 12 6 -0.000184249 0.000000324 0.000035170 13 1 -0.000021290 0.000000055 0.000007649 14 6 -0.000105634 0.000000320 -0.000027701 15 1 -0.000003381 -0.000000117 -0.000006736 16 1 -0.000009005 0.000000003 -0.000002257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277254 RMS 0.000073930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005136686 Magnitude of analytic gradient = 0.0005122036 Magnitude of difference = 0.0000065018 Angle between gradients (degrees)= 0.7076 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848045649 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97175 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264440 -0.669571 -0.423174 2 1 0 1.466526 -1.261121 -0.855952 3 1 0 3.053417 -1.269741 0.009536 4 6 0 2.267774 0.657797 -0.423668 5 1 0 3.059757 1.254318 0.008598 6 1 0 1.472844 1.253025 -0.856890 7 6 0 -1.526814 0.738272 -0.220004 8 1 0 -2.152792 1.190858 -0.995433 9 6 0 -0.841397 1.507362 0.629717 10 1 0 -0.206033 1.117821 1.413390 11 1 0 -0.867151 2.586819 0.600411 12 6 0 -1.530488 -0.730047 -0.220586 13 1 0 -2.157977 -1.178881 -0.996972 14 6 0 -0.849784 -1.503231 0.629208 15 1 0 -0.213275 -1.117497 1.413830 16 1 0 -0.880937 -2.582521 0.599039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083464 0.000000 3 H 1.081631 1.807586 0.000000 4 C 1.327372 2.123938 2.126100 0.000000 5 H 2.126101 3.100526 2.524067 1.081632 0.000000 6 H 2.123938 2.514153 3.100524 1.083463 1.807585 7 C 4.049310 3.655419 5.006329 3.800902 4.621168 8 H 4.827072 4.373913 5.845436 4.489151 5.308745 9 C 3.936222 3.898489 4.823536 3.390918 3.958386 10 H 3.559632 3.688730 4.277298 3.115465 3.557731 11 H 4.632351 4.730083 5.531098 3.820684 4.188843 12 C 3.800813 3.109312 4.621300 4.048969 5.006054 13 H 4.488476 3.628178 5.308479 4.825903 5.844346 14 C 3.391296 2.762175 3.958976 3.936719 4.824286 15 H 3.116776 2.827414 3.559003 3.561414 4.279360 16 H 3.820693 3.061646 4.189278 4.632490 5.531638 6 7 8 9 10 6 H 0.000000 7 C 3.109428 0.000000 8 H 3.628814 1.094520 0.000000 9 C 2.762318 1.335411 2.112119 0.000000 10 H 2.826850 2.134596 3.098006 1.081468 0.000000 11 H 3.062403 2.127290 2.479576 1.080162 1.804430 12 C 3.654785 1.468323 2.162759 2.490755 2.799764 13 H 4.372259 2.162758 2.369746 3.405203 3.859375 14 C 3.898722 2.490756 3.405202 3.010604 2.810564 15 H 3.690330 2.799763 3.859375 2.810561 2.235330 16 H 4.729844 3.480755 4.289330 4.090190 3.848532 11 12 13 14 15 11 H 0.000000 12 C 3.480755 0.000000 13 H 4.289331 1.094518 0.000000 14 C 4.090188 1.335411 2.112116 0.000000 15 H 3.848527 2.134592 3.097999 1.081464 0.000000 16 H 5.169359 2.127290 2.479574 1.080162 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182509 1.9906436 1.4980504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1316682008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 -0.000001 -0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180373386E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251325 -0.000198186 -0.000004685 2 1 0.000255163 0.000129819 0.000178521 3 1 -0.000214556 0.000135340 -0.000182337 4 6 0.000252931 0.000196857 -0.000005052 5 1 -0.000215414 -0.000134701 -0.000182431 6 1 0.000254296 -0.000130632 0.000178365 7 6 -0.000156909 0.000009143 0.000038677 8 1 -0.000013502 -0.000001638 0.000013042 9 6 -0.000104769 -0.000009889 -0.000029378 10 1 -0.000008720 0.000001202 -0.000011259 11 1 -0.000008460 -0.000000653 -0.000001710 12 6 -0.000155517 -0.000007453 0.000036653 13 1 -0.000013547 0.000001362 0.000011756 14 6 -0.000105354 0.000009693 -0.000028207 15 1 -0.000008596 -0.000000905 -0.000010046 16 1 -0.000008370 0.000000640 -0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255163 RMS 0.000121187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580053062 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264028 -0.669570 -0.423059 2 1 0 1.465525 -1.261115 -0.853315 3 1 0 3.053614 -1.269733 0.007080 4 6 0 2.267362 0.657798 -0.423553 5 1 0 3.059952 1.254307 0.006142 6 1 0 1.471842 1.253027 -0.854254 7 6 0 -1.526448 0.738271 -0.220173 8 1 0 -2.152137 1.190856 -0.995817 9 6 0 -0.841326 1.507366 0.629763 10 1 0 -0.206280 1.117831 1.413681 11 1 0 -0.867050 2.586824 0.600424 12 6 0 -1.530125 -0.730048 -0.220753 13 1 0 -2.157338 -1.178883 -0.997346 14 6 0 -0.849711 -1.503235 0.629252 15 1 0 -0.213508 -1.117506 1.414111 16 1 0 -0.880839 -2.582527 0.599054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082891 0.000000 3 H 1.081046 1.806206 0.000000 4 C 1.327372 2.123644 2.125797 0.000000 5 H 2.125797 3.099712 2.524049 1.081046 0.000000 6 H 2.123645 2.514150 3.099713 1.082891 1.806205 7 C 4.048566 3.653808 5.006065 3.800109 4.620885 8 H 4.826153 4.372637 5.844668 4.488163 5.307902 9 C 3.935824 3.896867 4.823958 3.390454 3.958903 10 H 3.559613 3.686949 4.278539 3.115439 3.559223 11 H 4.631984 4.728731 5.531428 3.820237 4.189287 12 C 3.800024 3.107424 4.621020 4.048228 5.005793 13 H 4.487503 3.626658 5.307650 4.824998 5.843588 14 C 3.390830 2.759881 3.959490 3.936318 4.824704 15 H 3.116734 2.825066 3.560477 3.561380 4.280586 16 H 3.820250 3.059564 4.189723 4.632127 5.531969 6 7 8 9 10 6 H 0.000000 7 C 3.107535 0.000000 8 H 3.627276 1.094507 0.000000 9 C 2.760026 1.335399 2.112088 0.000000 10 H 2.824518 2.134570 3.097963 1.081456 0.000000 11 H 3.060314 2.127283 2.479549 1.080162 1.804423 12 C 3.653179 1.468324 2.162752 2.490752 2.799750 13 H 4.370997 2.162753 2.369745 3.405188 3.859349 14 C 3.897099 2.490752 3.405186 3.010613 2.810573 15 H 3.688538 2.799750 3.859349 2.810571 2.235349 16 H 4.728497 3.480753 4.289316 4.090199 3.848545 11 12 13 14 15 11 H 0.000000 12 C 3.480753 0.000000 13 H 4.289319 1.094507 0.000000 14 C 4.090197 1.335399 2.112088 0.000000 15 H 3.848540 2.134569 3.097962 1.081454 0.000000 16 H 5.169369 2.127283 2.479548 1.080163 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183803 1.9913419 1.4984255 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1416384815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172076944E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254592 -0.000001711 -0.000010230 2 1 0.000002414 0.000000856 0.000038152 3 1 0.000040497 0.000000709 -0.000040190 4 6 0.000254956 0.000000398 -0.000010635 5 1 0.000040550 -0.000000958 -0.000040255 6 1 0.000002470 -0.000000827 0.000038082 7 6 -0.000163564 0.000000552 0.000030931 8 1 -0.000018344 0.000000053 0.000006365 9 6 -0.000103122 0.000000172 -0.000017926 10 1 -0.000004339 0.000000115 -0.000005019 11 1 -0.000008908 0.000000035 -0.000001340 12 6 -0.000161758 0.000000296 0.000029418 13 1 -0.000017760 0.000000040 0.000005874 14 6 -0.000104063 0.000000353 -0.000017175 15 1 -0.000004859 -0.000000092 -0.000004585 16 1 -0.000008762 0.000000009 -0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254956 RMS 0.000067280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004671632 Magnitude of analytic gradient = 0.0004661305 Magnitude of difference = 0.0000055982 Angle between gradients (degrees)= 0.6756 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860382236 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23286 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282372 -0.669613 -0.424024 2 1 0 1.468471 -1.261058 -0.826092 3 1 0 3.087434 -1.269838 -0.022206 4 6 0 2.285743 0.657748 -0.424562 5 1 0 3.093843 1.254205 -0.023227 6 1 0 1.474862 1.252993 -0.827121 7 6 0 -1.538138 0.738307 -0.217915 8 1 0 -2.167656 1.190913 -0.990476 9 6 0 -0.848859 1.507372 0.628681 10 1 0 -0.210185 1.117899 1.409695 11 1 0 -0.874827 2.586844 0.599519 12 6 0 -1.541650 -0.730024 -0.218635 13 1 0 -2.172218 -1.178859 -0.992534 14 6 0 -0.857332 -1.503205 0.628236 15 1 0 -0.217984 -1.117558 1.410589 16 1 0 -0.888459 -2.582511 0.598008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083467 0.000000 3 H 1.081598 1.807582 0.000000 4 C 1.327365 2.123906 2.126073 0.000000 5 H 2.126076 3.100480 2.524052 1.081599 0.000000 6 H 2.123905 2.514060 3.100476 1.083466 1.807580 7 C 4.076888 3.661562 5.046470 3.830307 4.664687 8 H 4.856457 4.388690 5.882925 4.520761 5.350042 9 C 3.956268 3.892376 4.861168 3.414221 4.004245 10 H 3.573592 3.670977 4.315776 3.131436 3.603949 11 H 4.649738 4.725439 5.564176 3.841791 4.232503 12 C 3.830010 3.116381 4.664590 4.076426 5.046102 13 H 4.519503 3.645418 5.349182 4.854805 5.881391 14 C 3.414655 2.753737 4.004836 3.956895 4.862047 15 H 3.133407 2.804900 3.605812 3.576050 4.318482 16 H 3.841601 3.054410 4.232671 4.649783 5.564625 6 7 8 9 10 6 H 0.000000 7 C 3.116761 0.000000 8 H 3.646707 1.094529 0.000000 9 C 2.753860 1.335400 2.112117 0.000000 10 H 2.803744 2.134634 3.098038 1.081469 0.000000 11 H 3.055405 2.127268 2.479539 1.080178 1.804420 12 C 3.660868 1.468335 2.162781 2.490752 2.799835 13 H 4.386622 2.162780 2.369777 3.405210 3.859453 14 C 3.892791 2.490752 3.405209 3.010589 2.810634 15 H 3.673225 2.799833 3.859452 2.810630 2.235471 16 H 4.725185 3.480754 4.289330 4.090190 3.848627 11 12 13 14 15 11 H 0.000000 12 C 3.480753 0.000000 13 H 4.289333 1.094527 0.000000 14 C 4.090187 1.335399 2.112113 0.000000 15 H 3.848619 2.134629 3.098029 1.081464 0.000000 16 H 5.169374 2.127269 2.479536 1.080178 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259444 1.9634944 1.4816308 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9572695823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= 0.000393 -0.000001 -0.000052 Rot= 1.000000 -0.000001 -0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770803331E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225678 -0.000183665 -0.000008608 2 1 0.000243703 0.000120624 0.000154642 3 1 -0.000206872 0.000125093 -0.000157999 4 6 0.000227821 0.000182531 -0.000009198 5 1 -0.000207955 -0.000124847 -0.000158312 6 1 0.000242587 -0.000120999 0.000154254 7 6 -0.000137004 0.000006342 0.000031023 8 1 -0.000011861 -0.000001178 0.000009699 9 6 -0.000098237 -0.000006788 -0.000018405 10 1 -0.000008014 0.000000832 -0.000007861 11 1 -0.000008021 -0.000000466 -0.000001009 12 6 -0.000134984 -0.000004526 0.000028214 13 1 -0.000011845 0.000000809 0.000008002 14 6 -0.000099164 0.000006291 -0.000016872 15 1 -0.000007936 -0.000000491 -0.000006282 16 1 -0.000007895 0.000000437 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243703 RMS 0.000111082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575342453 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.281980 -0.669612 -0.423910 2 1 0 1.467562 -1.261054 -0.823493 3 1 0 3.087579 -1.269833 -0.024623 4 6 0 2.285351 0.657749 -0.424448 5 1 0 3.093987 1.254195 -0.025645 6 1 0 1.473952 1.252997 -0.824522 7 6 0 -1.537795 0.738306 -0.218077 8 1 0 -2.167049 1.190911 -0.990841 9 6 0 -0.848786 1.507377 0.628720 10 1 0 -0.210405 1.117911 1.409965 11 1 0 -0.874725 2.586850 0.599525 12 6 0 -1.541313 -0.730025 -0.218792 13 1 0 -2.171634 -1.178860 -0.992884 14 6 0 -0.857255 -1.503210 0.628273 15 1 0 -0.218182 -1.117568 1.410845 16 1 0 -0.888362 -2.582517 0.598017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082935 0.000000 3 H 1.081057 1.806301 0.000000 4 C 1.327366 2.123634 2.125794 0.000000 5 H 2.125795 3.099725 2.524036 1.081057 0.000000 6 H 2.123635 2.514059 3.099726 1.082935 1.806300 7 C 4.076185 3.660073 5.046199 3.829559 4.664395 8 H 4.855596 4.387542 5.882172 4.519837 5.349216 9 C 3.955883 3.890835 4.861555 3.413772 4.004716 10 H 3.573559 3.669247 4.316950 3.131392 3.605351 11 H 4.649382 4.724156 5.564478 3.841358 4.232905 12 C 3.829268 3.114640 4.664304 4.075729 5.045834 13 H 4.518600 3.644063 5.348376 4.853964 5.880652 14 C 3.414202 2.751552 4.005303 3.956506 4.862428 15 H 3.133338 2.802603 3.607189 3.575994 4.319633 16 H 3.841173 3.052430 4.233075 4.649432 5.564928 6 7 8 9 10 6 H 0.000000 7 C 3.115013 0.000000 8 H 3.645326 1.094521 0.000000 9 C 2.751678 1.335391 2.112095 0.000000 10 H 2.801471 2.134617 3.098009 1.081461 0.000000 11 H 3.053417 2.127263 2.479518 1.080179 1.804416 12 C 3.659386 1.468335 2.162776 2.490750 2.799828 13 H 4.385496 2.162776 2.369776 3.405201 3.859438 14 C 3.891249 2.490750 3.405199 3.010599 2.810646 15 H 3.671480 2.799828 3.859437 2.810644 2.235493 16 H 4.723909 3.480753 4.289320 4.090201 3.848643 11 12 13 14 15 11 H 0.000000 12 C 3.480753 0.000000 13 H 4.289325 1.094521 0.000000 14 C 4.090198 1.335392 2.112095 0.000000 15 H 3.848636 2.134615 3.098006 1.081458 0.000000 16 H 5.169385 2.127264 2.479518 1.080179 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260648 1.9641433 1.4819810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9665768706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction IRC PM6 try 2.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763559283E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229138 -0.000001583 -0.000013291 2 1 0.000004355 0.000000808 0.000033152 3 1 0.000034201 0.000000686 -0.000035592 4 6 0.000229789 0.000000476 -0.000014094 5 1 0.000034300 -0.000000909 -0.000035720 6 1 0.000004459 -0.000000770 0.000033014 7 6 -0.000141637 0.000000469 0.000025676 8 1 -0.000015233 0.000000050 0.000004916 9 6 -0.000098318 0.000000100 -0.000009608 10 1 -0.000005172 0.000000095 -0.000003341 11 1 -0.000008485 0.000000026 -0.000000655 12 6 -0.000139121 0.000000257 0.000023518 13 1 -0.000014417 0.000000030 0.000004223 14 6 -0.000099673 0.000000333 -0.000008619 15 1 -0.000005902 -0.000000078 -0.000002738 16 1 -0.000008285 0.000000011 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229789 RMS 0.000060191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004178109 Magnitude of analytic gradient = 0.0004170183 Magnitude of difference = 0.0000051518 Angle between gradients (degrees)= 0.6987 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867914094 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49402 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49402 2 -0.04144 -11.23286 3 -0.04140 -10.97175 4 -0.04135 -10.71070 5 -0.04129 -10.44969 6 -0.04123 -10.18868 7 -0.04116 -9.92760 8 -0.04109 -9.66644 9 -0.04102 -9.40522 10 -0.04094 -9.14398 11 -0.04086 -8.88277 12 -0.04078 -8.62160 13 -0.04069 -8.36048 14 -0.04060 -8.09937 15 -0.04049 -7.83823 16 -0.04037 -7.57706 17 -0.04024 -7.31585 18 -0.04008 -7.05461 19 -0.03989 -6.79334 20 -0.03967 -6.53206 21 -0.03941 -6.27077 22 -0.03910 -6.00947 23 -0.03874 -5.74816 24 -0.03832 -5.48686 25 -0.03783 -5.22556 26 -0.03725 -4.96425 27 -0.03657 -4.70295 28 -0.03578 -4.44165 29 -0.03487 -4.18035 30 -0.03382 -3.91904 31 -0.03261 -3.65773 32 -0.03123 -3.39641 33 -0.02966 -3.13509 34 -0.02788 -2.87377 35 -0.02590 -2.61245 36 -0.02369 -2.35114 37 -0.02125 -2.08983 38 -0.01858 -1.82852 39 -0.01570 -1.56723 40 -0.01264 -1.30597 41 -0.00946 -1.04472 42 -0.00628 -0.78351 43 -0.00332 -0.52232 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52256 48 -0.01248 0.78385 49 -0.02126 1.04512 50 -0.03113 1.30639 51 -0.04158 1.56766 52 -0.05221 1.82894 53 -0.06273 2.09022 54 -0.07289 2.35152 55 -0.08243 2.61281 56 -0.09109 2.87411 57 -0.09858 3.13539 58 -0.10460 3.39662 59 -0.10886 3.65757 60 -0.11120 3.91550 61 -0.11226 4.16586 62 -0.11300 4.42649 63 -0.11358 4.68777 64 -0.11401 4.94910 65 -0.11432 5.21043 66 -0.11452 5.47177 67 -0.11462 5.73313 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.281980 -0.669612 -0.423910 2 1 0 1.467562 -1.261054 -0.823493 3 1 0 3.087579 -1.269833 -0.024623 4 6 0 2.285351 0.657749 -0.424448 5 1 0 3.093987 1.254195 -0.025645 6 1 0 1.473952 1.252997 -0.824522 7 6 0 -1.537795 0.738306 -0.218077 8 1 0 -2.167049 1.190911 -0.990841 9 6 0 -0.848786 1.507377 0.628720 10 1 0 -0.210405 1.117911 1.409965 11 1 0 -0.874725 2.586850 0.599525 12 6 0 -1.541313 -0.730025 -0.218792 13 1 0 -2.171634 -1.178860 -0.992884 14 6 0 -0.857255 -1.503210 0.628273 15 1 0 -0.218182 -1.117568 1.410845 16 1 0 -0.888362 -2.582517 0.598017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082935 0.000000 3 H 1.081057 1.806301 0.000000 4 C 1.327366 2.123634 2.125794 0.000000 5 H 2.125795 3.099725 2.524036 1.081057 0.000000 6 H 2.123635 2.514059 3.099726 1.082935 1.806300 7 C 4.076185 3.660073 5.046199 3.829559 4.664395 8 H 4.855596 4.387542 5.882172 4.519837 5.349216 9 C 3.955883 3.890835 4.861555 3.413772 4.004716 10 H 3.573559 3.669247 4.316950 3.131392 3.605351 11 H 4.649382 4.724156 5.564478 3.841358 4.232905 12 C 3.829268 3.114640 4.664304 4.075729 5.045834 13 H 4.518600 3.644063 5.348376 4.853964 5.880652 14 C 3.414202 2.751552 4.005303 3.956506 4.862428 15 H 3.133338 2.802603 3.607189 3.575994 4.319633 16 H 3.841173 3.052430 4.233075 4.649432 5.564928 6 7 8 9 10 6 H 0.000000 7 C 3.115013 0.000000 8 H 3.645326 1.094521 0.000000 9 C 2.751678 1.335391 2.112095 0.000000 10 H 2.801471 2.134617 3.098009 1.081461 0.000000 11 H 3.053417 2.127263 2.479518 1.080179 1.804416 12 C 3.659386 1.468335 2.162776 2.490750 2.799828 13 H 4.385496 2.162776 2.369776 3.405201 3.859438 14 C 3.891249 2.490750 3.405199 3.010599 2.810646 15 H 3.671480 2.799828 3.859437 2.810644 2.235493 16 H 4.723909 3.480753 4.289320 4.090201 3.848643 11 12 13 14 15 11 H 0.000000 12 C 3.480753 0.000000 13 H 4.289325 1.094521 0.000000 14 C 4.090198 1.335392 2.112095 0.000000 15 H 3.848636 2.134615 3.098006 1.081458 0.000000 16 H 5.169385 2.127264 2.479518 1.080179 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260648 1.9641433 1.4819810 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288578 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851814 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859952 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288583 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859952 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851812 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862932 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.324443 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845148 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852576 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114539 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862933 0.000000 0.000000 0.000000 14 C 0.000000 4.324450 0.000000 0.000000 15 H 0.000000 0.000000 0.845157 0.000000 16 H 0.000000 0.000000 0.000000 0.852576 Mulliken charges: 1 1 C -0.288578 2 H 0.148186 3 H 0.140048 4 C -0.288583 5 H 0.140048 6 H 0.148188 7 C -0.114553 8 H 0.137068 9 C -0.324443 10 H 0.154852 11 H 0.147424 12 C -0.114539 13 H 0.137067 14 C -0.324450 15 H 0.154843 16 H 0.147424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000345 4 C -0.000347 7 C 0.022515 9 C -0.022167 12 C 0.022528 14 C -0.022184 APT charges: 1 1 C -0.288578 2 H 0.148186 3 H 0.140048 4 C -0.288583 5 H 0.140048 6 H 0.148188 7 C -0.114553 8 H 0.137068 9 C -0.324443 10 H 0.154852 11 H 0.147424 12 C -0.114539 13 H 0.137067 14 C -0.324450 15 H 0.154843 16 H 0.147424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000345 4 C -0.000347 7 C 0.022515 9 C -0.022167 12 C 0.022528 14 C -0.022184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0868 Y= 0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329665768706D+02 E-N=-2.239812465675D+02 KE=-2.079568228663D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.010 0.081 52.733 15.583 -0.048 24.004 This type of calculation cannot be archived. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:15:35 2018.