Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9528. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_diels alder_pm6_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=250,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=250,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=250,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=250,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6827 -0.30744 0.02203 H -2.21004 0.24926 0.78652 H -1.51865 0.24434 -0.8957 C -1.68346 -1.6892 0.02256 H -2.211 -2.24468 0.7878 H -1.5203 -2.24195 -0.89474 C 0.15262 -2.40916 0.78594 H 0.03847 -3.47951 0.67701 H -0.16281 -2.03905 1.75647 C 1.03341 -1.70471 -0.00885 H 1.61937 -2.22213 -0.76799 C 1.03385 -0.29359 -0.00869 H 1.62022 0.22363 -0.76765 C 0.15341 0.41123 0.78619 H 0.04006 1.4817 0.67761 H -0.1623 0.04108 1.75664 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 = 250 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 -1.682704 -0.307443 0.022028 2 1 0 -2.210045 0.249256 0.786518 3 1 0 -1.518649 0.244343 -0.895702 4 6 0 -1.683458 -1.689199 0.022557 5 1 0 -2.210999 -2.244678 0.787796 6 1 0 -1.520305 -2.241946 -0.894743 7 6 0 0.152617 -2.409159 0.785944 8 1 0 0.038470 -3.479507 0.677013 9 1 0 -0.162808 -2.039052 1.756475 10 6 0 1.033409 -1.704708 -0.008848 11 1 0 1.619372 -2.222130 -0.767991 12 6 0 1.033849 -0.293590 -0.008694 13 1 0 1.620216 0.223635 -0.767654 14 6 0 0.153411 0.411227 0.786193 15 1 0 0.040055 1.481699 0.677613 16 1 0 -0.162299 0.041085 1.756641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818768 0.000000 4 C 1.381756 2.149078 2.146846 0.000000 5 H 2.149041 2.493935 3.083624 1.082796 0.000000 6 H 2.146892 3.083580 2.486290 1.083322 1.818792 7 C 2.892954 3.556591 3.558390 2.114775 2.369333 8 H 3.667892 4.355627 4.331872 2.568765 2.568499 9 H 2.883897 3.219992 3.753164 2.332648 2.275018 10 C 3.054599 3.869183 3.331413 2.717093 3.384138 11 H 3.897931 4.815463 3.993366 3.437683 4.134335 12 C 2.716762 3.383769 2.755250 3.054907 3.869132 13 H 3.437284 4.133643 3.141544 3.898414 4.815621 14 C 2.114652 2.369000 2.377479 2.892925 3.555878 15 H 2.568797 2.567825 2.536913 3.667995 4.354913 16 H 2.332806 2.275464 2.985954 2.883549 3.218780 6 7 8 9 10 6 H 0.000000 7 C 2.377254 0.000000 8 H 2.536090 1.081915 0.000000 9 H 2.985452 1.085543 1.811260 0.000000 10 C 2.755883 1.379761 2.147142 2.158492 0.000000 11 H 3.142297 2.145009 2.483603 3.095579 1.089668 12 C 3.332398 2.425624 3.407498 2.755802 1.411118 13 H 3.994761 3.391035 4.278112 3.830164 2.153749 14 C 3.558960 2.820386 3.893962 2.654300 2.425627 15 H 4.332731 3.893993 4.961206 3.687924 3.407517 16 H 3.753165 2.654265 3.687882 2.080137 2.755805 11 12 13 14 15 11 H 0.000000 12 C 2.153749 0.000000 13 H 2.445765 1.089664 0.000000 14 C 3.391032 1.379777 2.145029 0.000000 15 H 4.278126 2.147160 2.483633 1.081919 0.000000 16 H 3.830178 2.158515 3.095602 1.085563 1.811247 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): 4.3993182 3.8661543 2.4557153 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 144.0477406236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860195261 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280292 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280372 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856135 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865337 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153919 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862496 0.000000 0.000000 0.000000 14 C 0.000000 4.268450 0.000000 0.000000 15 H 0.000000 0.000000 0.865338 0.000000 16 H 0.000000 0.000000 0.000000 0.850793 Mulliken charges: 1 1 C -0.280292 2 H 0.137456 3 H 0.143850 4 C -0.280372 5 H 0.137445 6 H 0.143865 7 C -0.268444 8 H 0.134663 9 H 0.149206 10 C -0.153919 11 H 0.137507 12 C -0.153885 13 H 0.137504 14 C -0.268450 15 H 0.134662 16 H 0.149207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001013 4 C 0.000938 7 C 0.015425 10 C -0.016412 12 C -0.016382 14 C 0.015418 APT charges: 1 1 C -0.280292 2 H 0.137456 3 H 0.143850 4 C -0.280372 5 H 0.137445 6 H 0.143865 7 C -0.268444 8 H 0.134663 9 H 0.149206 10 C -0.153919 11 H 0.137507 12 C -0.153885 13 H 0.137504 14 C -0.268450 15 H 0.134662 16 H 0.149207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001013 4 C 0.000938 7 C 0.015425 10 C -0.016412 12 C -0.016382 14 C 0.015418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0004 Z= 0.1478 Tot= 0.5519 N-N= 1.440477406236D+02 E-N=-2.461453823292D+02 KE=-2.102709226566D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.007 60.147 -7.643 0.001 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010075 0.000001893 -0.000002274 2 1 -0.000003155 -0.000001461 0.000001351 3 1 -0.000000663 0.000002799 0.000000566 4 6 0.000007189 0.000007868 0.000003922 5 1 -0.000006733 -0.000002005 -0.000005498 6 1 0.000002185 -0.000000255 -0.000000650 7 6 -0.000003800 -0.000006944 -0.000010093 8 1 0.000006377 -0.000002977 0.000003060 9 1 0.000003949 -0.000002507 0.000013295 10 6 -0.000003194 0.000004778 -0.000003283 11 1 0.000000820 0.000001089 0.000001964 12 6 -0.000003534 -0.000003258 0.000007542 13 1 -0.000000791 0.000000228 0.000000484 14 6 0.000008326 -0.000001964 -0.000009722 15 1 0.000001598 -0.000000471 -0.000002749 16 1 0.000001501 0.000003188 0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013295 RMS 0.000004774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** 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 -1.466501 0.698656 -0.243546 2 1 0 -2.020282 1.245385 0.510085 3 1 0 -1.328640 1.240491 -1.172014 4 6 0 -1.467259 -0.697703 -0.243023 5 1 0 -2.021202 -1.243206 0.511375 6 1 0 -1.330321 -1.240473 -1.171069 7 6 0 0.335363 -1.405490 0.509350 8 1 0 0.233304 -2.477518 0.401495 9 1 0 0.050542 -1.044154 1.493403 10 6 0 1.235068 -0.700063 -0.283165 11 1 0 1.824638 -1.225982 -1.033377 12 6 0 1.235506 0.699367 -0.283013 13 1 0 1.825482 1.225084 -1.033041 14 6 0 0.336152 1.405173 0.509592 15 1 0 0.234887 2.477317 0.402093 16 1 0 0.051045 1.043778 1.493565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083303 0.000000 3 H 1.083811 1.818750 0.000000 4 C 1.396360 2.156061 2.153797 0.000000 5 H 2.156021 2.488592 3.079317 1.083302 0.000000 6 H 2.153849 3.079256 2.480965 1.083799 1.818775 7 C 2.870713 3.546295 3.549240 2.077612 2.362147 8 H 3.659712 4.353212 4.328879 2.544613 2.572625 9 H 2.890640 3.239942 3.771764 2.332150 2.301331 10 C 3.042443 3.874445 3.335926 2.702626 3.395526 11 H 3.893541 4.824245 4.005730 3.426415 4.144519 12 C 2.702295 3.395188 2.767306 3.042752 3.874376 13 H 3.426016 4.143858 3.157220 3.894019 4.824382 14 C 2.077484 2.361846 2.372015 2.870681 3.545565 15 H 2.544642 2.571985 2.540111 3.659812 4.352490 16 H 2.332296 2.301798 3.007912 2.890283 3.238703 6 7 8 9 10 6 H 0.000000 7 C 2.371822 0.000000 8 H 2.539323 1.082263 0.000000 9 H 3.007447 1.086300 1.811132 0.000000 10 C 2.767967 1.391107 2.152124 2.162799 0.000000 11 H 3.157996 2.151783 2.481439 3.092749 1.089496 12 C 3.336929 2.422503 3.400817 2.756749 1.399430 13 H 4.007134 3.394017 4.278106 3.831812 2.148743 14 C 3.549817 2.810663 3.885556 2.654932 2.422505 15 H 4.329743 3.885587 4.954835 3.691301 3.400835 16 H 3.771770 2.654888 3.691254 2.087932 2.756748 11 12 13 14 15 11 H 0.000000 12 C 2.148742 0.000000 13 H 2.451067 1.089492 0.000000 14 C 3.394012 1.391123 2.151802 0.000000 15 H 4.278119 2.152142 2.481469 1.082268 0.000000 16 H 3.831824 2.162822 3.092772 1.086322 1.811116 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): 4.4151219 3.9046149 2.4737341 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 144.1652104872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.377734 1.887463 -0.513939 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) = 0.111550329289 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-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 0.013993088 0.008156641 0.005659784 2 1 -0.000803070 -0.000325423 -0.000482154 3 1 -0.000857388 -0.000317194 -0.000221892 4 6 0.014005612 -0.008154678 0.005661330 5 1 -0.000804350 0.000321441 -0.000487738 6 1 -0.000856500 0.000321445 -0.000223812 7 6 -0.015817249 0.003667144 -0.003223474 8 1 -0.000250208 0.000201318 -0.000170230 9 1 0.001153486 -0.000426807 0.000491612 10 6 0.002134017 0.005699702 -0.002613111 11 1 0.000442560 -0.000180440 0.000570131 12 6 0.002131367 -0.005699679 -0.002604016 13 1 0.000440948 0.000181208 0.000568521 14 6 -0.015807813 -0.003666390 -0.003229025 15 1 -0.000255089 -0.000204662 -0.000176142 16 1 0.001150589 0.000426375 0.000480216 ------------------------------------------------------------------- Cartesian Forces: Max 0.015817249 RMS 0.005068580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020160 at pt 45 Maximum DWI gradient std dev = 0.028281562 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 -1.451086 0.707323 -0.237274 2 1 0 -2.032213 1.242035 0.504685 3 1 0 -1.340040 1.237215 -1.176442 4 6 0 -1.451826 -0.706371 -0.236756 5 1 0 -2.033132 -1.239894 0.505915 6 1 0 -1.341699 -1.237137 -1.175529 7 6 0 0.318077 -1.401479 0.505556 8 1 0 0.230473 -2.475293 0.399365 9 1 0 0.065377 -1.049279 1.502051 10 6 0 1.237344 -0.693892 -0.285967 11 1 0 1.831036 -1.228765 -1.026025 12 6 0 1.237783 0.693192 -0.285811 13 1 0 1.831865 1.227864 -1.025701 14 6 0 0.318874 1.401167 0.505786 15 1 0 0.232010 2.475074 0.399899 16 1 0 0.065830 1.048879 1.502164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.084045 1.818053 0.000000 4 C 1.413694 2.163994 2.161719 0.000000 5 H 2.163969 2.481930 3.073560 1.083570 0.000000 6 H 2.161762 3.073471 2.474353 1.084037 1.818059 7 C 2.851101 3.537234 3.541352 2.041263 2.356754 8 H 3.655407 4.353088 4.328094 2.522671 2.580983 9 H 2.900097 3.262628 3.791778 2.333011 2.330742 10 C 3.032067 3.881101 3.341411 2.689648 3.408988 11 H 3.891387 4.834524 4.019877 3.416581 4.156772 12 C 2.689345 3.408664 2.781072 3.032355 3.881049 13 H 3.416190 4.156126 3.175499 3.891828 4.834654 14 C 2.041155 2.356466 2.368283 2.851045 3.536542 15 H 2.522646 2.580324 2.547251 3.655437 4.352366 16 H 2.333097 2.331106 3.030985 2.899659 3.261386 6 7 8 9 10 6 H 0.000000 7 C 2.368102 0.000000 8 H 2.546575 1.082603 0.000000 9 H 3.030608 1.086694 1.810163 0.000000 10 C 2.781708 1.404364 2.157975 2.167213 0.000000 11 H 3.176267 2.159772 2.479389 3.088840 1.089149 12 C 3.342380 2.420696 3.394619 2.758114 1.387084 13 H 4.021218 3.398492 4.278860 3.833457 2.143317 14 C 3.541888 2.802645 3.878928 2.657347 2.420688 15 H 4.328862 3.878947 4.950367 3.696427 3.394621 16 H 3.791708 2.657275 3.696359 2.098159 2.758098 11 12 13 14 15 11 H 0.000000 12 C 2.143312 0.000000 13 H 2.456629 1.089149 0.000000 14 C 3.398473 1.404367 2.159775 0.000000 15 H 4.278851 2.157980 2.479396 1.082605 0.000000 16 H 3.833452 2.167220 3.088854 1.086696 1.810148 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): 4.4260939 3.9383447 2.4887596 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 144.2412068469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000202 0.000000 0.000166 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) = 0.107293218715 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=3.64D-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=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-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 0.029487720 0.016259436 0.012092835 2 1 -0.001764024 -0.000647337 -0.000961133 3 1 -0.001758912 -0.000634207 -0.000540243 4 6 0.029493792 -0.016273120 0.012080409 5 1 -0.001759620 0.000645362 -0.000962345 6 1 -0.001760180 0.000639446 -0.000543216 7 6 -0.032910493 0.007861413 -0.007419790 8 1 -0.000488630 0.000406533 -0.000359475 9 1 0.002355476 -0.000873983 0.001119125 10 6 0.004034231 0.010450058 -0.005166140 11 1 0.001042824 -0.000453216 0.001254580 12 6 0.004033350 -0.010455113 -0.005167526 13 1 0.001042585 0.000451866 0.001253896 14 6 -0.032910946 -0.007842036 -0.007437374 15 1 -0.000490120 -0.000406535 -0.000361956 16 1 0.002352947 0.000871431 0.001118355 ------------------------------------------------------------------- Cartesian Forces: Max 0.032910946 RMS 0.010511410 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 = 0.000013476 at pt 17 Maximum DWI gradient std dev = 0.010499529 at pt 26 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 -1.435487 0.715841 -0.230839 2 1 0 -2.043634 1.238151 0.499027 3 1 0 -1.350904 1.233380 -1.180236 4 6 0 -1.436224 -0.714896 -0.230327 5 1 0 -2.044525 -1.236021 0.500253 6 1 0 -1.352574 -1.233273 -1.179341 7 6 0 0.300700 -1.397380 0.501530 8 1 0 0.227452 -2.472953 0.397135 9 1 0 0.079886 -1.054615 1.509587 10 6 0 1.239444 -0.688536 -0.288693 11 1 0 1.837974 -1.231832 -1.017996 12 6 0 1.239884 0.687834 -0.288538 13 1 0 1.838802 1.230922 -1.017676 14 6 0 0.301496 1.397079 0.501752 15 1 0 0.228981 2.472733 0.397656 16 1 0 0.080326 1.054201 1.509695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084138 0.000000 3 H 1.084599 1.816541 0.000000 4 C 1.430738 2.171474 2.169191 0.000000 5 H 2.171449 2.474173 3.066447 1.084135 0.000000 6 H 2.169234 3.066337 2.466654 1.084591 1.816546 7 C 2.831327 3.527313 3.532285 2.004571 2.350769 8 H 3.650770 4.352069 4.326224 2.500458 2.588921 9 H 2.908600 3.284410 3.810149 2.332659 2.358979 10 C 3.021735 3.887317 3.346419 2.676435 3.421495 11 H 3.889549 4.844488 4.033924 3.407054 4.168800 12 C 2.676139 3.421198 2.793730 3.022018 3.887255 13 H 3.406669 4.168183 3.193847 3.889978 4.844600 14 C 2.004466 2.350511 2.363537 2.831263 3.526618 15 H 2.500426 2.588291 2.553777 3.650788 4.351347 16 H 2.332730 2.359341 3.052253 2.908144 3.283151 6 7 8 9 10 6 H 0.000000 7 C 2.363382 0.000000 8 H 2.553147 1.083107 0.000000 9 H 3.051916 1.087394 1.808593 0.000000 10 C 2.794378 1.417094 2.163014 2.170807 0.000000 11 H 3.194625 2.167851 2.477248 3.083984 1.088711 12 C 3.347390 2.419586 3.389062 2.759525 1.376371 13 H 4.035254 3.403193 4.279817 3.834648 2.138918 14 C 3.532814 2.794460 3.872154 2.660009 2.419575 15 H 4.326976 3.872172 4.945687 3.701460 3.389062 16 H 3.810072 2.659927 3.701385 2.108816 2.759509 11 12 13 14 15 11 H 0.000000 12 C 2.138911 0.000000 13 H 2.462755 1.088710 0.000000 14 C 3.403171 1.417094 2.167851 0.000000 15 H 4.279806 2.163019 2.477253 1.083109 0.000000 16 H 3.834644 2.170816 3.084003 1.087397 1.808580 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): 4.4373325 3.9731898 2.5036500 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 144.3275780649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.100371714517 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-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=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 0.041957780 0.021932373 0.017462504 2 1 -0.002375729 -0.000979235 -0.001338815 3 1 -0.002314067 -0.000961234 -0.000663261 4 6 0.041961489 -0.021955083 0.017443999 5 1 -0.002369274 0.000976747 -0.001338469 6 1 -0.002317065 0.000967606 -0.000666935 7 6 -0.046273976 0.011432956 -0.011340392 8 1 -0.000730891 0.000572069 -0.000532079 9 1 0.003173687 -0.001238115 0.001420602 10 6 0.004976568 0.012407746 -0.006881093 11 1 0.001586566 -0.000715736 0.001897889 12 6 0.004975401 -0.012413636 -0.006884240 13 1 0.001586600 0.000713617 0.001897174 14 6 -0.046276574 -0.011403290 -0.011362397 15 1 -0.000731837 -0.000571882 -0.000534065 16 1 0.003171320 0.001235097 0.001419579 ------------------------------------------------------------------- Cartesian Forces: Max 0.046276574 RMS 0.014733801 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 = 0.000021086 at pt 28 Maximum DWI gradient std dev = 0.006501079 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78384 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419532 0.723907 -0.224153 2 1 0 -2.054094 1.233731 0.493293 3 1 0 -1.360812 1.229019 -1.183175 4 6 0 -1.420268 -0.722971 -0.223648 5 1 0 -2.054955 -1.231612 0.494522 6 1 0 -1.362496 -1.228885 -1.182296 7 6 0 0.283230 -1.393004 0.497053 8 1 0 0.223938 -2.470391 0.394632 9 1 0 0.093651 -1.060050 1.515859 10 6 0 1.241189 -0.684189 -0.291218 11 1 0 1.845362 -1.235233 -1.009212 12 6 0 1.241628 0.683485 -0.291064 13 1 0 1.846190 1.234314 -1.008895 14 6 0 0.284025 1.392714 0.497266 15 1 0 0.225465 2.470173 0.395146 16 1 0 0.094081 1.059622 1.515962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085043 0.000000 3 H 1.085500 1.814169 0.000000 4 C 1.446879 2.178170 2.175889 0.000000 5 H 2.178144 2.465344 3.057975 1.085040 0.000000 6 H 2.175934 3.057840 2.457905 1.085492 1.814174 7 C 2.810845 3.516083 3.521512 1.967298 2.343750 8 H 3.645193 4.349677 4.322794 2.477733 2.595748 9 H 2.915453 3.304524 3.826236 2.330549 2.385178 10 C 3.011092 3.892656 3.350577 2.662598 3.432438 11 H 3.887683 4.853768 4.047512 3.397626 4.180156 12 C 2.662309 3.432168 2.804668 3.011371 3.892583 13 H 3.397246 4.179568 3.211739 3.888101 4.853864 14 C 1.967195 2.343522 2.357153 2.810776 3.515384 15 H 2.477699 2.595151 2.558873 3.645204 4.348954 16 H 2.330607 2.385545 3.070953 2.914985 3.303249 6 7 8 9 10 6 H 0.000000 7 C 2.357024 0.000000 8 H 2.558284 1.083867 0.000000 9 H 3.070653 1.088469 1.806430 0.000000 10 C 2.805333 1.428802 2.166958 2.173394 0.000000 11 H 3.212530 2.175771 2.474956 3.078175 1.088205 12 C 3.351555 2.418980 3.384200 2.760930 1.367674 13 H 4.048838 3.407862 4.280938 3.835346 2.135823 14 C 3.522037 2.785719 3.864936 2.662673 2.418966 15 H 4.323537 3.864953 4.940565 3.706190 3.384198 16 H 3.826158 2.662579 3.706108 2.119672 2.760912 11 12 13 14 15 11 H 0.000000 12 C 2.135816 0.000000 13 H 2.469547 1.088204 0.000000 14 C 3.407837 1.428802 2.175769 0.000000 15 H 4.280926 2.166963 2.474961 1.083870 0.000000 16 H 3.835342 2.173404 3.078198 1.088472 1.806418 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): 4.4499987 4.0104600 2.5190070 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 144.4352067143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.915963964401E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-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 0.050509263 0.024457543 0.021351438 2 1 -0.002533397 -0.001272279 -0.001561801 3 1 -0.002447772 -0.001249204 -0.000574880 4 6 0.050513233 -0.024486889 0.021328517 5 1 -0.002525815 0.001269161 -0.001560811 6 1 -0.002451641 0.001256333 -0.000578945 7 6 -0.054809263 0.014255621 -0.014756831 8 1 -0.001002436 0.000720512 -0.000701192 9 1 0.003504901 -0.001460563 0.001369319 10 6 0.004801538 0.011841454 -0.007525303 11 1 0.001976493 -0.000928218 0.002428423 12 6 0.004801196 -0.011847325 -0.007529036 13 1 0.001976737 0.000925572 0.002427649 14 6 -0.054812486 -0.014218990 -0.014781953 15 1 -0.001003103 -0.000720021 -0.000702970 16 1 0.003502551 0.001457294 0.001368374 ------------------------------------------------------------------- Cartesian Forces: Max 0.054812486 RMS 0.017438047 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 = 0.000018825 at pt 45 Maximum DWI gradient std dev = 0.004530073 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04511 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403245 0.731446 -0.217219 2 1 0 -2.063280 1.228826 0.487632 3 1 0 -1.369488 1.224182 -1.185165 4 6 0 -1.403980 -0.730519 -0.216722 5 1 0 -2.064113 -1.226718 0.488865 6 1 0 -1.371187 -1.224021 -1.184302 7 6 0 0.265718 -1.388343 0.492101 8 1 0 0.219790 -2.467589 0.391791 9 1 0 0.106371 -1.065469 1.520748 10 6 0 1.242547 -0.680770 -0.293520 11 1 0 1.853068 -1.238935 -0.999683 12 6 0 1.242986 0.680064 -0.293367 13 1 0 1.853898 1.238005 -0.999368 14 6 0 0.266513 1.388065 0.492306 15 1 0 0.221314 2.467373 0.392299 16 1 0 0.106793 1.065030 1.520848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086208 0.000000 3 H 1.086668 1.810972 0.000000 4 C 1.461965 2.183993 2.181726 0.000000 5 H 2.183966 2.455545 3.048244 1.086205 0.000000 6 H 2.181771 3.048084 2.448204 1.086660 1.810978 7 C 2.789637 3.503402 3.508904 1.929521 2.335432 8 H 3.638538 4.345697 4.317611 2.454451 2.601037 9 H 2.920338 3.322425 3.839613 2.326404 2.408689 10 C 3.000065 3.896825 3.353595 2.648108 3.441538 11 H 3.885644 4.862071 4.060322 3.388196 4.190493 12 C 2.647825 3.441293 2.813608 3.000341 3.896743 13 H 3.387823 4.189933 3.228766 3.886051 4.862150 14 C 1.929421 2.335233 2.348886 2.789564 3.502702 15 H 2.454415 2.600473 2.562142 3.638544 4.344976 16 H 2.326450 2.409062 3.086623 2.919860 3.321134 6 7 8 9 10 6 H 0.000000 7 C 2.348784 0.000000 8 H 2.561589 1.084871 0.000000 9 H 3.086359 1.089841 1.803704 0.000000 10 C 2.814289 1.439463 2.169886 2.174961 0.000000 11 H 3.229571 2.183442 2.472527 3.071419 1.087635 12 C 3.354580 2.418743 3.379955 2.762208 1.360834 13 H 4.061644 3.412404 4.282180 3.835470 2.133933 14 C 3.509426 2.776408 3.857247 2.665177 2.418727 15 H 4.318347 3.857263 4.934963 3.710470 3.379951 16 H 3.839533 2.665073 3.710382 2.130500 2.762188 11 12 13 14 15 11 H 0.000000 12 C 2.133926 0.000000 13 H 2.476940 1.087635 0.000000 14 C 3.412377 1.439461 2.183438 0.000000 15 H 4.282167 2.169891 2.472532 1.084874 0.000000 16 H 3.835467 2.174974 3.071447 1.089844 1.803692 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): 4.4644549 4.0504632 2.5349871 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 144.5678052857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.817183388019E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055836211 0.024703799 0.023975472 2 1 -0.002362717 -0.001500292 -0.001640814 3 1 -0.002273760 -0.001474169 -0.000363217 4 6 0.055842169 -0.024737764 0.023949238 5 1 -0.002354737 0.001496488 -0.001639606 6 1 -0.002277816 0.001481666 -0.000367422 7 6 -0.059519257 0.016350897 -0.017597944 8 1 -0.001283027 0.000845022 -0.000863415 9 1 0.003465477 -0.001559376 0.001105373 10 6 0.003913972 0.010024869 -0.007429197 11 1 0.002220361 -0.001086324 0.002845333 12 6 0.003915039 -0.010030349 -0.007433122 13 1 0.002220803 0.001083315 0.002844521 14 6 -0.059522439 -0.016309723 -0.017624674 15 1 -0.001283499 -0.000844227 -0.000865071 16 1 0.003463220 0.001556168 0.001104546 ------------------------------------------------------------------- Cartesian Forces: Max 0.059522439 RMS 0.018979099 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 = 0.000014003 at pt 45 Maximum DWI gradient std dev = 0.003303870 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30638 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386675 0.738426 -0.210054 2 1 0 -2.070996 1.223507 0.482190 3 1 0 -1.376746 1.218932 -1.186191 4 6 0 -1.387408 -0.737510 -0.209565 5 1 0 -2.071801 -1.221413 0.483427 6 1 0 -1.378459 -1.218746 -1.185342 7 6 0 0.248218 -1.383424 0.486683 8 1 0 0.214924 -2.464554 0.388566 9 1 0 0.117831 -1.070786 1.524232 10 6 0 1.243513 -0.678141 -0.295599 11 1 0 1.860987 -1.242894 -0.989411 12 6 0 1.243953 0.677434 -0.295448 13 1 0 1.861819 1.241953 -0.989099 14 6 0 0.249012 1.383159 0.486881 15 1 0 0.216448 2.464341 0.389068 16 1 0 0.118245 1.070336 1.524329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087567 0.000000 3 H 1.088038 1.807069 0.000000 4 C 1.475936 2.188928 2.186681 0.000000 5 H 2.188900 2.444921 3.037434 1.087563 0.000000 6 H 2.186727 3.037247 2.437678 1.088030 1.807075 7 C 2.767773 3.489250 3.494463 1.891359 2.325671 8 H 3.630777 4.340045 4.310608 2.430619 2.604517 9 H 2.923103 3.337753 3.850059 2.320101 2.429084 10 C 2.988624 3.899640 3.355264 2.632997 3.448671 11 H 3.883341 4.869213 4.072128 3.378704 4.199587 12 C 2.632720 3.448449 2.820409 2.988896 3.899550 13 H 3.378338 4.199055 3.244639 3.883738 4.869279 14 C 1.891262 2.325500 2.338638 2.767696 3.488550 15 H 2.430583 2.603985 2.563348 3.630780 4.339328 16 H 2.320136 2.429463 3.099031 2.922616 3.336449 6 7 8 9 10 6 H 0.000000 7 C 2.338561 0.000000 8 H 2.562830 1.086083 0.000000 9 H 3.098801 1.091444 1.800487 0.000000 10 C 2.821105 1.449138 2.171945 2.175572 0.000000 11 H 3.245456 2.190805 2.469979 3.063758 1.087012 12 C 3.356256 2.418750 3.376220 2.763269 1.355575 13 H 4.073445 3.416760 4.283505 3.834982 2.133075 14 C 3.494982 2.766583 3.849120 2.667424 2.418732 15 H 4.311337 3.849135 4.928895 3.714222 3.376215 16 H 3.849978 2.667309 3.714128 2.141121 2.763248 11 12 13 14 15 11 H 0.000000 12 C 2.133067 0.000000 13 H 2.484848 1.087011 0.000000 14 C 3.416732 1.449135 2.190799 0.000000 15 H 4.283493 2.171950 2.469985 1.086086 0.000000 16 H 3.834980 2.175586 3.063792 1.091447 1.800475 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): 4.4808811 4.0932967 2.5516563 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 144.7270960761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.712736564842E-01 A.U. after 13 cycles NFock= 12 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 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=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-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 0.058683756 0.023594648 0.025588476 2 1 -0.002000367 -0.001657715 -0.001606310 3 1 -0.001917183 -0.001632812 -0.000106011 4 6 0.058692528 -0.023631645 0.025560066 5 1 -0.001992472 0.001653281 -0.001605160 6 1 -0.001920948 0.001640341 -0.000110177 7 6 -0.061471638 0.017733001 -0.019810497 8 1 -0.001547014 0.000937036 -0.001012421 9 1 0.003189886 -0.001569384 0.000747558 10 6 0.002708720 0.007924249 -0.006933713 11 1 0.002348334 -0.001193724 0.003165709 12 6 0.002711240 -0.007929180 -0.006937682 13 1 0.002348953 0.001190480 0.003164877 14 6 -0.061474282 -0.017689077 -0.019837600 15 1 -0.001547330 -0.000935951 -0.001013991 16 1 0.003187818 0.001566453 0.000746874 ------------------------------------------------------------------- Cartesian Forces: Max 0.061474282 RMS 0.019695515 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 = 0.000010188 at pt 45 Maximum DWI gradient std dev = 0.002475789 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56765 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369880 0.744849 -0.202680 2 1 0 -2.077159 1.217853 0.477091 3 1 0 -1.382500 1.213332 -1.186302 4 6 0 -1.370609 -0.743944 -0.202199 5 1 0 -2.077937 -1.215775 0.478331 6 1 0 -1.384225 -1.213121 -1.185468 7 6 0 0.230779 -1.378296 0.480826 8 1 0 0.209314 -2.461316 0.384923 9 1 0 0.127915 -1.075947 1.526365 10 6 0 1.244103 -0.676147 -0.297468 11 1 0 1.869045 -1.247072 -0.978384 12 6 0 1.244544 0.675438 -0.297318 13 1 0 1.869879 1.246120 -0.978075 14 6 0 0.231572 1.378043 0.481016 15 1 0 0.210837 2.461108 0.385421 16 1 0 0.128322 1.075488 1.526460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089067 0.000000 3 H 1.089563 1.802622 0.000000 4 C 1.488793 2.193010 2.190782 0.000000 5 H 2.192981 2.433628 3.025755 1.089064 0.000000 6 H 2.190827 3.025540 2.426454 1.089555 1.802629 7 C 2.745366 3.473699 3.478293 1.852936 2.314431 8 H 3.621964 4.332752 4.301821 2.406292 2.606074 9 H 2.923745 3.350350 3.857553 2.311652 2.446163 10 C 2.976764 3.901021 3.355473 2.617326 3.453841 11 H 3.880734 4.875119 4.082813 3.369118 4.207335 12 C 2.617056 3.453641 2.825063 2.977032 3.900923 13 H 3.368760 4.206830 3.259203 3.881121 4.875171 14 C 1.852842 2.314286 2.326437 2.745286 3.473001 15 H 2.406257 2.605573 2.562416 3.621964 4.332041 16 H 2.311678 2.446547 3.108160 2.923250 3.349035 6 7 8 9 10 6 H 0.000000 7 C 2.326383 0.000000 8 H 2.561930 1.087470 0.000000 9 H 3.107961 1.093228 1.796876 0.000000 10 C 2.825773 1.457937 2.173310 2.175336 0.000000 11 H 3.260031 2.197823 2.467327 3.055255 1.086348 12 C 3.356470 2.418895 3.372890 2.764061 1.351586 13 H 4.084124 3.420906 4.284894 3.833882 2.133056 14 C 3.478807 2.756339 3.840626 2.669376 2.418875 15 H 4.302542 3.840641 4.922424 3.717444 3.372884 16 H 3.857471 2.669251 3.717344 2.151435 2.764038 11 12 13 14 15 11 H 0.000000 12 C 2.133049 0.000000 13 H 2.493191 1.086347 0.000000 14 C 3.420876 1.457933 2.197817 0.000000 15 H 4.284882 2.173315 2.467334 1.087473 0.000000 16 H 3.833880 2.175352 3.055295 1.093230 1.796864 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): 4.4993146 4.1389167 2.5690143 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 144.9132475192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.606419546636E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059543419 0.021723565 0.026355743 2 1 -0.001547809 -0.001747848 -0.001488480 3 1 -0.001473685 -0.001730263 0.000146126 4 6 0.059555277 -0.021762308 0.026326316 5 1 -0.001540303 0.001742906 -0.001487573 6 1 -0.001476849 0.001737558 0.000142119 7 6 -0.061357551 0.018418914 -0.021362043 8 1 -0.001773421 0.000991391 -0.001143656 9 1 0.002781127 -0.001521657 0.000372417 10 6 0.001431699 0.006010387 -0.006251720 11 1 0.002387689 -0.001255725 0.003404517 12 6 0.001435437 -0.006014732 -0.006255688 13 1 0.002388464 0.001252345 0.003403677 14 6 -0.061359226 -0.018373622 -0.021388486 15 1 -0.001773598 -0.000990050 -0.001145153 16 1 0.002779330 0.001519139 0.000371885 ------------------------------------------------------------------- Cartesian Forces: Max 0.061359226 RMS 0.019787992 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= -0.0038861026 Current lowest Hessian eigenvalue = 0.0003136206 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967270 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 = 1.82892 # 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 -1.352916 0.750735 -0.195121 2 1 0 -2.081775 1.211929 0.472432 3 1 0 -1.386749 1.207427 -1.185585 4 6 0 -1.353641 -0.749841 -0.194648 5 1 0 -2.082528 -1.209868 0.473675 6 1 0 -1.388484 -1.207193 -1.184765 7 6 0 0.213442 -1.373014 0.474562 8 1 0 0.202964 -2.457923 0.380832 9 1 0 0.136590 -1.080944 1.527250 10 6 0 1.244338 -0.674640 -0.299147 11 1 0 1.877201 -1.251437 -0.966561 12 6 0 1.244780 0.673931 -0.298998 13 1 0 1.878038 1.250473 -0.966255 14 6 0 0.214235 1.372774 0.474745 15 1 0 0.204486 2.457719 0.381324 16 1 0 0.136992 1.080477 1.527343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090671 0.000000 3 H 1.091207 1.797805 0.000000 4 C 1.500576 2.196296 2.194072 0.000000 5 H 2.196266 2.421797 3.013398 1.090668 0.000000 6 H 2.194115 3.013155 2.414621 1.091199 1.797811 7 C 2.722547 3.456871 3.460546 1.814370 2.301759 8 H 3.612197 4.323914 4.291345 2.381541 2.605712 9 H 2.922368 3.360216 3.862212 2.301164 2.459905 10 C 2.964497 3.900962 3.354187 2.601168 3.457132 11 H 3.877817 4.879791 4.092354 3.359433 4.213723 12 C 2.600906 3.456951 2.827649 2.964761 3.900859 13 H 3.359085 4.213244 3.272430 3.878194 4.879832 14 C 1.814280 2.301638 2.312398 2.722465 3.456177 15 H 2.381508 2.605241 2.559387 3.612194 4.323211 16 H 2.301182 2.460293 3.114143 2.921867 3.358893 6 7 8 9 10 6 H 0.000000 7 C 2.312364 0.000000 8 H 2.558930 1.089001 0.000000 9 H 3.113971 1.095154 1.792973 0.000000 10 C 2.828371 1.465981 2.174150 2.174377 0.000000 11 H 3.273266 2.204476 2.464579 3.045963 1.085656 12 C 3.355188 2.419098 3.369875 2.764571 1.348571 13 H 4.093658 3.424839 4.286341 3.832194 2.133699 14 C 3.461056 2.745788 3.831864 2.671054 2.419076 15 H 4.292058 3.831878 4.915642 3.720200 3.369868 16 H 3.862128 2.670919 3.720096 2.161420 2.764547 11 12 13 14 15 11 H 0.000000 12 C 2.133691 0.000000 13 H 2.501910 1.085656 0.000000 14 C 3.424807 1.465975 2.204468 0.000000 15 H 4.286328 2.174155 2.464587 1.089003 0.000000 16 H 3.832193 2.174396 3.046009 1.095156 1.792962 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): 4.5196921 4.1872009 2.5870151 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 145.1254387705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.501183291136E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058682445 0.019413382 0.026361273 2 1 -0.001074378 -0.001776927 -0.001312855 3 1 -0.001010961 -0.001773973 0.000363220 4 6 0.058697328 -0.019452708 0.026331940 5 1 -0.001067447 0.001771621 -0.001312291 6 1 -0.001013328 0.001780826 0.000359443 7 6 -0.059550437 0.018420876 -0.022226021 8 1 -0.001946718 0.001004959 -0.001254125 9 1 0.002311628 -0.001440458 0.000025633 10 6 0.000217860 0.004439309 -0.005495588 11 1 0.002358971 -0.001277338 0.003570483 12 6 0.000222537 -0.004443079 -0.005499549 13 1 0.002359868 0.001273895 0.003569647 14 6 -0.059550762 -0.018375409 -0.022250912 15 1 -0.001946767 -0.001003395 -0.001255560 16 1 0.002310161 0.001438421 0.000025263 ------------------------------------------------------------------- Cartesian Forces: Max 0.059550762 RMS 0.019353788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660690 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09021 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335835 0.756105 -0.187396 2 1 0 -2.084905 1.205779 0.468284 3 1 0 -1.389552 1.201233 -1.184145 4 6 0 -1.336556 -0.755223 -0.186931 5 1 0 -2.085635 -1.203736 0.469528 6 1 0 -1.391294 -1.200976 -1.183338 7 6 0 0.196243 -1.367640 0.467922 8 1 0 0.195885 -2.454428 0.376243 9 1 0 0.143891 -1.085808 1.527009 10 6 0 1.244239 -0.673498 -0.300657 11 1 0 1.885458 -1.255974 -0.953856 12 6 0 1.244682 0.672787 -0.300509 13 1 0 1.886299 1.254998 -0.953553 14 6 0 0.197036 1.367414 0.468098 15 1 0 0.197407 2.454230 0.376730 16 1 0 0.144288 1.085335 1.527100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092350 0.000000 3 H 1.092948 1.792779 0.000000 4 C 1.511328 2.198832 2.196580 0.000000 5 H 2.198801 2.409516 3.000507 1.092347 0.000000 6 H 2.196621 3.000237 2.402210 1.092940 1.792786 7 C 2.699444 3.438912 3.441393 1.775770 2.287757 8 H 3.601580 4.313651 4.279285 2.356446 2.603510 9 H 2.919146 3.367462 3.864242 2.288799 2.470416 10 C 2.951842 3.899506 3.351421 2.584592 3.458670 11 H 3.874616 4.883287 4.100804 3.349671 4.218807 12 C 2.584338 3.458507 2.828296 2.952101 3.899398 13 H 3.349333 4.218353 3.284397 3.874982 4.883317 14 C 1.775686 2.287658 2.296690 2.699361 3.438226 15 H 2.356416 2.603067 2.554363 3.601575 4.312958 16 H 2.288810 2.470809 3.117202 2.918639 3.366135 6 7 8 9 10 6 H 0.000000 7 C 2.296673 0.000000 8 H 2.553932 1.090648 0.000000 9 H 3.117055 1.097194 1.788878 0.000000 10 C 2.829027 1.473379 2.174616 2.172816 0.000000 11 H 3.285238 2.210740 2.461730 3.035903 1.084947 12 C 3.352423 2.419309 3.367112 2.764818 1.346285 13 H 4.102100 3.428573 4.287855 3.829954 2.134856 14 C 3.441897 2.735054 3.822945 2.672530 2.419285 15 H 4.279990 3.822958 4.908659 3.722617 3.367105 16 H 3.864156 2.672385 3.722507 2.171143 2.764793 11 12 13 14 15 11 H 0.000000 12 C 2.134848 0.000000 13 H 2.510973 1.084946 0.000000 14 C 3.428540 1.473372 2.210732 0.000000 15 H 4.287843 2.174622 2.461741 1.090651 0.000000 16 H 3.829954 2.172837 3.035956 1.097195 1.788868 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): 4.5418961 4.2380020 2.6055872 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 145.3623723177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399615056393E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056206389 0.016819293 0.025630029 2 1 -0.000626662 -0.001751215 -0.001099874 3 1 -0.000576161 -0.001770604 0.000528436 4 6 0.056224023 -0.016858094 0.025601845 5 1 -0.000620409 0.001745709 -0.001099715 6 1 -0.000577637 0.001776862 0.000524943 7 6 -0.056212563 0.017735959 -0.022368260 8 1 -0.002055333 0.000975465 -0.001341743 9 1 0.001831588 -0.001344090 -0.000266224 10 6 -0.000858401 0.003216073 -0.004718528 11 1 0.002276631 -0.001261940 0.003666365 12 6 -0.000853087 -0.003219322 -0.004722453 13 1 0.002277625 0.001258504 0.003665538 14 6 -0.056211237 -0.017691433 -0.022390810 15 1 -0.002055257 -0.000973731 -0.001343111 16 1 0.001830491 0.001342564 -0.000266436 ------------------------------------------------------------------- Cartesian Forces: Max 0.056224023 RMS 0.018426049 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 = 0.001489030 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35150 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318682 0.760971 -0.179518 2 1 0 -2.086641 1.199417 0.464702 3 1 0 -1.391005 1.194728 -1.182088 4 6 0 -1.319397 -0.760100 -0.179062 5 1 0 -2.087349 -1.197395 0.465946 6 1 0 -1.392750 -1.194449 -1.181293 7 6 0 0.179217 -1.362243 0.460927 8 1 0 0.188078 -2.450896 0.371075 9 1 0 0.149896 -1.090624 1.525762 10 6 0 1.243820 -0.672622 -0.302017 11 1 0 1.893864 -1.260687 -0.940115 12 6 0 1.244265 0.671910 -0.301871 13 1 0 1.894708 1.259699 -0.939815 14 6 0 0.180011 1.362031 0.461096 15 1 0 0.189600 2.450705 0.371557 16 1 0 0.150290 1.090146 1.525853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094082 0.000000 3 H 1.094770 1.787694 0.000000 4 C 1.521071 2.200638 2.198304 0.000000 5 H 2.200606 2.396813 2.987166 1.094080 0.000000 6 H 2.198341 2.986868 2.389178 1.094763 1.787700 7 C 2.676175 3.419976 3.420994 1.737241 2.272558 8 H 3.590204 4.302081 4.265723 2.331077 2.599583 9 H 2.914293 3.372275 3.863892 2.274752 2.477877 10 C 2.938811 3.896712 3.347211 2.567655 3.458589 11 H 3.871184 4.885698 4.108282 3.339886 4.222685 12 C 2.567411 3.458444 2.827148 2.939064 3.896600 13 H 3.339560 4.222256 3.295273 3.871538 4.885719 14 C 1.737164 2.272481 2.279503 2.676092 3.419299 15 H 2.331052 2.599168 2.547470 3.590199 4.301400 16 H 2.274758 2.478274 3.117606 2.913782 3.370945 6 7 8 9 10 6 H 0.000000 7 C 2.279501 0.000000 8 H 2.547062 1.092391 0.000000 9 H 3.117481 1.099323 1.784685 0.000000 10 C 2.827885 1.480216 2.174834 2.170754 0.000000 11 H 3.296117 2.216584 2.458765 3.025044 1.084226 12 C 3.348213 2.419497 3.364566 2.764852 1.344532 13 H 4.109566 3.432137 4.289468 3.827199 2.136423 14 C 3.421492 2.724274 3.813998 2.673936 2.419471 15 H 4.266418 3.814010 4.901602 3.724886 3.364558 16 H 3.863804 2.673783 3.724771 2.180770 2.764827 11 12 13 14 15 11 H 0.000000 12 C 2.136415 0.000000 13 H 2.520386 1.084226 0.000000 14 C 3.432103 1.480209 2.216576 0.000000 15 H 4.289456 2.174841 2.458777 1.092393 0.000000 16 H 3.827201 2.170777 3.025105 1.099324 1.784675 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): 4.5657836 4.2911800 2.6246423 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 145.6225960626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304234000523E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-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=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052105950 0.014001261 0.024145095 2 1 -0.000236503 -0.001675149 -0.000865344 3 1 -0.000202385 -0.001724259 0.000632640 4 6 0.052125857 -0.014038368 0.024119026 5 1 -0.000230987 0.001669614 -0.000865611 6 1 -0.000202949 0.001729814 0.000629467 7 6 -0.051370831 0.016341165 -0.021740696 8 1 -0.002089741 0.000900688 -0.001404749 9 1 0.001376169 -0.001246330 -0.000487935 10 6 -0.001750072 0.002288006 -0.003940643 11 1 0.002150289 -0.001210547 0.003689151 12 6 -0.001744401 -0.002290798 -0.003944486 13 1 0.002151350 0.001207178 0.003688341 14 6 -0.051367675 -0.016298745 -0.021760217 15 1 -0.002089538 -0.000898841 -0.001406041 16 1 0.001375467 0.001245310 -0.000487997 ------------------------------------------------------------------- Cartesian Forces: Max 0.052125857 RMS 0.016998275 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 = 0.001431321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61279 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301503 0.765318 -0.171492 2 1 0 -2.087087 1.192822 0.461743 3 1 0 -1.391224 1.187840 -1.179511 4 6 0 -1.302211 -0.764460 -0.171045 5 1 0 -2.087773 -1.190822 0.462985 6 1 0 -1.392970 -1.187540 -1.178730 7 6 0 0.162410 -1.356910 0.453580 8 1 0 0.179507 -2.447407 0.365175 9 1 0 0.154722 -1.095544 1.523616 10 6 0 1.243084 -0.671940 -0.303244 11 1 0 1.902536 -1.265601 -0.925067 12 6 0 1.243531 0.671227 -0.303098 13 1 0 1.903384 1.264599 -0.924770 14 6 0 0.163205 1.356711 0.453742 15 1 0 0.181030 2.447224 0.365652 16 1 0 0.155114 1.095063 1.523706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095850 0.000000 3 H 1.096667 1.782685 0.000000 4 C 1.529778 2.201682 2.199183 0.000000 5 H 2.201650 2.383644 2.973383 1.095849 0.000000 6 H 2.199215 2.973057 2.375380 1.096660 1.782691 7 C 2.652849 3.400211 3.399488 1.698902 2.256324 8 H 3.578128 4.289294 4.250679 2.305500 2.594057 9 H 2.908056 3.374893 3.861436 2.259235 2.482499 10 C 2.925405 3.892632 3.341588 2.550405 3.457016 11 H 3.867606 4.887144 4.114969 3.330179 4.225499 12 C 2.550171 3.456886 2.824345 2.925652 3.892518 13 H 3.329867 4.225096 3.305333 3.867948 4.887156 14 C 1.698834 2.256267 2.261036 2.652767 3.399546 15 H 2.305480 2.593668 2.538811 3.578123 4.288627 16 H 2.259239 2.482899 3.115631 2.907542 3.373565 6 7 8 9 10 6 H 0.000000 7 C 2.261046 0.000000 8 H 2.538423 1.094208 0.000000 9 H 3.115523 1.101520 1.780486 0.000000 10 C 2.825085 1.486547 2.174917 2.168268 0.000000 11 H 3.306176 2.221945 2.455650 3.013273 1.083501 12 C 3.342586 2.419654 3.362234 2.764755 1.343167 13 H 4.116240 3.435571 4.291235 3.823962 2.138334 14 C 3.399979 2.713621 3.805184 2.675492 2.419627 15 H 4.251364 3.805195 4.894631 3.727301 3.362226 16 H 3.861347 2.675331 3.727182 2.190608 2.764729 11 12 13 14 15 11 H 0.000000 12 C 2.138325 0.000000 13 H 2.530200 1.083500 0.000000 14 C 3.435536 1.486540 2.221937 0.000000 15 H 4.291224 2.174925 2.455666 1.094210 0.000000 16 H 3.823965 2.168295 3.013342 1.101521 1.780477 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): 4.5912000 4.3466218 2.6440737 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 145.9046613905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217669263145E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 0.046289799 0.010971840 0.021859954 2 1 0.000073314 -0.001549964 -0.000621347 3 1 0.000086093 -0.001634953 0.000671076 4 6 0.046311227 -0.011005921 0.021836850 5 1 0.000078060 0.001544577 -0.000622024 6 1 0.000086399 0.001639726 0.000668249 7 6 -0.044967874 0.014193750 -0.020280932 8 1 -0.002040286 0.000778081 -0.001441148 9 1 0.000970661 -0.001157802 -0.000630343 10 6 -0.002416164 0.001588627 -0.003162358 11 1 0.001985292 -0.001120726 0.003629161 12 6 -0.002410387 -0.001591036 -0.003166047 13 1 0.001986382 0.001117486 0.003628379 14 6 -0.044962918 -0.014154754 -0.020296852 15 1 -0.002039956 -0.000776186 -0.001442355 16 1 0.000970357 0.001157257 -0.000630263 ------------------------------------------------------------------- Cartesian Forces: Max 0.046311227 RMS 0.015039471 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 = 0.001509394 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87408 # 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 -1.284357 0.769086 -0.163306 2 1 0 -2.086340 1.185925 0.459489 3 1 0 -1.390340 1.180425 -1.176504 4 6 0 -1.285056 -0.768241 -0.162868 5 1 0 -2.087005 -1.183950 0.460727 6 1 0 -1.392083 -1.180103 -1.175735 7 6 0 0.145889 -1.351769 0.445856 8 1 0 0.170070 -2.444075 0.358254 9 1 0 0.158515 -1.100849 1.520647 10 6 0 1.242018 -0.671398 -0.304342 11 1 0 1.911706 -1.270766 -0.908232 12 6 0 1.242467 0.670684 -0.304198 13 1 0 1.912560 1.269748 -0.907939 14 6 0 0.146686 1.351585 0.446013 15 1 0 0.171595 2.443901 0.358726 16 1 0 0.158906 1.100366 1.520738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097637 0.000000 3 H 1.098636 1.777898 0.000000 4 C 1.537327 2.201852 2.199055 0.000000 5 H 2.201820 2.369876 2.959077 1.097637 0.000000 6 H 2.199081 2.958724 2.360529 1.098629 1.777903 7 C 2.629583 3.379782 3.376989 1.660919 2.239241 8 H 3.565360 4.275341 4.234072 2.279777 2.587045 9 H 2.900730 3.375614 3.857173 2.242487 2.484491 10 C 2.911608 3.887295 3.334550 2.532884 3.454047 11 H 3.864031 4.887778 4.121142 3.320751 4.227444 12 C 2.532662 3.453933 2.820005 2.911847 3.887180 13 H 3.320455 4.227067 3.315005 3.864361 4.887781 14 C 1.660861 2.239204 2.241496 2.629503 3.379132 15 H 2.279763 2.586683 2.528428 3.565354 4.274691 16 H 2.242490 2.484894 3.111541 2.900216 3.374291 6 7 8 9 10 6 H 0.000000 7 C 2.241514 0.000000 8 H 2.528057 1.096080 0.000000 9 H 3.111449 1.103765 1.776386 0.000000 10 C 2.820744 1.492381 2.174970 2.165409 0.000000 11 H 3.315841 2.226708 2.452334 3.000334 1.082777 12 C 3.335543 2.419790 3.360150 2.764660 1.342082 13 H 4.122397 3.438930 4.293251 3.820266 2.140561 14 C 3.377473 2.703354 3.796747 2.677576 2.419761 15 H 4.234746 3.796757 4.887977 3.730347 3.360142 16 H 3.857082 2.677407 3.730223 2.201215 2.764634 11 12 13 14 15 11 H 0.000000 12 C 2.140553 0.000000 13 H 2.540514 1.082776 0.000000 14 C 3.438895 1.492374 2.226700 0.000000 15 H 4.293241 2.174979 2.452353 1.096081 0.000000 16 H 3.820271 2.165439 3.000411 1.103764 1.776378 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): 4.6179658 4.4042450 2.6637311 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 146.2070385589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142758707835E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038615818 0.007737138 0.018710843 2 1 0.000284931 -0.001372058 -0.000377462 3 1 0.000269294 -0.001496627 0.000641757 4 6 0.038637601 -0.007766623 0.018691394 5 1 0.000288875 0.001367019 -0.000378507 6 1 0.000270368 0.001500560 0.000639303 7 6 -0.036908034 0.011238275 -0.017917485 8 1 -0.001894453 0.000604943 -0.001447947 9 1 0.000634238 -0.001087218 -0.000687505 10 6 -0.002804293 0.001055048 -0.002369140 11 1 0.001782286 -0.000984821 0.003466910 12 6 -0.002798674 -0.001057165 -0.002372558 13 1 0.001783360 0.000981784 0.003466168 14 6 -0.036901637 -0.011204262 -0.017929412 15 1 -0.001894003 -0.000603086 -0.001449054 16 1 0.000634323 0.001087094 -0.000687306 ------------------------------------------------------------------- Cartesian Forces: Max 0.038637601 RMS 0.012507773 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 = 0.001814324 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 = 3.13536 # 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 -1.267356 0.772123 -0.154926 2 1 0 -2.084480 1.178595 0.458114 3 1 0 -1.388516 1.172215 -1.173135 4 6 0 -1.268045 -0.771292 -0.154496 5 1 0 -2.085124 -1.176647 0.459344 6 1 0 -1.390251 -1.171874 -1.172380 7 6 0 0.129789 -1.347063 0.437665 8 1 0 0.159539 -2.441111 0.349701 9 1 0 0.161476 -1.107108 1.516882 10 6 0 1.240581 -0.670958 -0.305296 11 1 0 1.921851 -1.276257 -0.888709 12 6 0 1.241032 0.670243 -0.305154 13 1 0 1.922711 1.275222 -0.888420 14 6 0 0.130591 1.346894 0.437817 15 1 0 0.161068 2.440947 0.350167 16 1 0 0.161869 1.106626 1.516974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099422 0.000000 3 H 1.100683 1.773522 0.000000 4 C 1.543415 2.200889 2.197580 0.000000 5 H 2.200859 2.355242 2.944046 1.099423 0.000000 6 H 2.197599 2.943665 2.344089 1.100676 1.773526 7 C 2.606555 3.358922 3.353608 1.623609 2.221565 8 H 3.551838 4.260240 4.215641 2.253998 2.578643 9 H 2.892752 3.374870 3.851490 2.224816 2.484036 10 C 2.897385 3.880679 3.326046 2.515156 3.449740 11 H 3.860744 4.887833 4.127280 3.312022 4.228831 12 C 2.514948 3.449642 2.814230 2.897618 3.880564 13 H 3.311744 4.228483 3.325041 3.861060 4.887829 14 C 1.623564 2.221548 2.221117 2.606478 3.358291 15 H 2.253993 2.578308 2.516215 3.551834 4.259611 16 H 2.224820 2.484441 3.105588 2.892237 3.373558 6 7 8 9 10 6 H 0.000000 7 C 2.221139 0.000000 8 H 2.515858 1.097982 0.000000 9 H 3.105508 1.106025 1.772534 0.000000 10 C 2.814965 1.497654 2.175112 2.162181 0.000000 11 H 3.325866 2.230643 2.448732 2.985699 1.082075 12 C 3.327030 2.419951 3.358420 2.764821 1.341201 13 H 4.128514 3.442302 4.295678 3.816139 2.143117 14 C 3.354085 2.693957 3.789141 2.680944 2.419922 15 H 4.216303 3.789150 4.882058 3.734959 3.358412 16 H 3.851397 2.680769 3.734831 2.213734 2.764795 11 12 13 14 15 11 H 0.000000 12 C 2.143108 0.000000 13 H 2.551478 1.082074 0.000000 14 C 3.442268 1.497646 2.230636 0.000000 15 H 4.295669 2.175123 2.448755 1.097981 0.000000 16 H 3.816147 2.162215 2.985785 1.106023 1.772528 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): 4.6457889 4.4639585 2.6833250 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 146.5273653640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.825437792332E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028947616 0.004358693 0.014640378 2 1 0.000382531 -0.001130430 -0.000142760 3 1 0.000326720 -0.001293410 0.000545929 4 6 0.028967958 -0.004381701 0.014625039 5 1 0.000385613 0.001125982 -0.000144093 6 1 0.000328387 0.001296462 0.000543877 7 6 -0.027133785 0.007431105 -0.014589298 8 1 -0.001632650 0.000380030 -0.001419593 9 1 0.000382559 -0.001042413 -0.000655840 10 6 -0.002826621 0.000632427 -0.001528610 11 1 0.001534029 -0.000785977 0.003165260 12 6 -0.002821496 -0.000634355 -0.001531592 13 1 0.001535017 0.000783244 0.003164582 14 6 -0.027126783 -0.007403962 -0.014597138 15 1 -0.001632100 -0.000378323 -0.001420587 16 1 0.000383005 0.001042631 -0.000655553 ------------------------------------------------------------------- Cartesian Forces: Max 0.028967958 RMS 0.009375318 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 = 0.002627582 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39660 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250835 0.774066 -0.146260 2 1 0 -2.081558 1.170618 0.458074 3 1 0 -1.386094 1.162713 -1.169427 4 6 0 -1.251510 -0.773247 -0.145840 5 1 0 -2.082179 -1.168703 0.459292 6 1 0 -1.387813 -1.162350 -1.168688 7 6 0 0.114470 -1.343396 0.428754 8 1 0 0.147454 -2.439016 0.337978 9 1 0 0.163962 -1.115764 1.512228 10 6 0 1.238697 -0.670598 -0.305999 11 1 0 1.934078 -1.282123 -0.864593 12 6 0 1.239151 0.669883 -0.305859 13 1 0 1.934946 1.281066 -0.864309 14 6 0 0.115276 1.343244 0.428902 15 1 0 0.148987 2.438866 0.338436 16 1 0 0.164360 1.115285 1.512323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101170 0.000000 3 H 1.102819 1.769885 0.000000 4 C 1.547313 2.198250 2.194034 0.000000 5 H 2.198222 2.339322 2.927928 1.101173 0.000000 6 H 2.194044 2.927521 2.325064 1.102813 1.769888 7 C 2.584249 3.338212 3.329633 1.587806 2.203795 8 H 3.537455 4.244098 4.194817 2.228444 2.568983 9 H 2.885081 3.373595 3.845179 2.206823 2.481255 10 C 2.882765 3.872722 3.316031 2.497462 3.444124 11 H 3.858443 4.887813 4.134451 3.305076 4.230349 12 C 2.497270 3.444044 2.807230 2.882989 3.872608 13 H 3.304821 4.230035 3.337125 3.858744 4.887799 14 C 1.587776 2.203798 2.200308 2.584176 3.337605 15 H 2.228450 2.568676 2.501737 3.537455 4.243497 16 H 2.206831 2.481662 3.098054 2.884570 3.372301 6 7 8 9 10 6 H 0.000000 7 C 2.200330 0.000000 8 H 2.501392 1.099869 0.000000 9 H 3.097981 1.108233 1.769217 0.000000 10 C 2.807954 1.502134 2.175504 2.158513 0.000000 11 H 3.337931 2.233266 2.444710 2.968209 1.081455 12 C 3.317001 2.420301 3.357317 2.765865 1.340481 13 H 4.135657 3.445859 4.298794 3.811707 2.146035 14 C 3.330101 2.686639 3.783489 2.687506 2.420272 15 H 4.195466 3.783497 4.877882 3.743448 3.357310 16 H 3.845085 2.687326 3.743317 2.231049 2.765841 11 12 13 14 15 11 H 0.000000 12 C 2.146027 0.000000 13 H 2.563189 1.081453 0.000000 14 C 3.445826 1.502127 2.233262 0.000000 15 H 4.298788 2.175517 2.444738 1.099867 0.000000 16 H 3.811718 2.158552 2.968305 1.108231 1.769213 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): 4.6738133 4.5253279 2.7020064 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 146.8583598786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400003407137E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.66D-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 0.017348244 0.001115222 0.009678732 2 1 0.000351450 -0.000802653 0.000070197 3 1 0.000231076 -0.000991625 0.000393447 4 6 0.017364473 -0.001129655 0.009667612 5 1 0.000353553 0.000799133 0.000068698 6 1 0.000233052 0.000993767 0.000391848 7 6 -0.015858968 0.002838460 -0.010323068 8 1 -0.001221085 0.000111305 -0.001343690 9 1 0.000227656 -0.001029880 -0.000538031 10 6 -0.002307736 0.000273558 -0.000576746 11 1 0.001212987 -0.000488781 0.002650072 12 6 -0.002303632 -0.000275442 -0.000579054 13 1 0.001213769 0.000486526 0.002649498 14 6 -0.015852764 -0.002820356 -0.010327241 15 1 -0.001220490 -0.000109912 -0.001344556 16 1 0.000228414 0.001030333 -0.000537718 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364473 RMS 0.005712665 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005020107 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65754 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236483 0.774045 -0.137200 2 1 0 -2.077702 1.162026 0.461015 3 1 0 -1.384737 1.151248 -1.165189 4 6 0 -1.237142 -0.773239 -0.136791 5 1 0 -2.078299 -1.160153 0.462209 6 1 0 -1.386427 -1.150860 -1.164472 7 6 0 0.101394 -1.342965 0.418333 8 1 0 0.133279 -2.439555 0.317989 9 1 0 0.166911 -1.131889 1.506254 10 6 0 1.236450 -0.670328 -0.305814 11 1 0 1.951439 -1.287722 -0.831686 12 6 0 1.236909 0.669610 -0.305676 13 1 0 1.952316 1.286635 -0.831409 14 6 0 0.102207 1.342830 0.418477 15 1 0 0.134822 2.439423 0.318434 16 1 0 0.167322 1.131417 1.506353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102742 0.000000 3 H 1.105000 1.767727 0.000000 4 C 1.547284 2.192980 2.187015 0.000000 5 H 2.192958 2.322179 2.910675 1.102746 0.000000 6 H 2.187014 2.910242 2.302108 1.104994 1.767728 7 C 2.565202 3.320431 3.307148 1.557057 2.187786 8 H 3.522878 4.228508 4.171098 2.204879 2.559052 9 H 2.881499 3.375331 3.841475 2.190797 2.476247 10 C 2.868805 3.863826 3.305645 2.481495 3.437637 11 H 3.859539 4.889409 4.146066 3.303728 4.234292 12 C 2.481322 3.437577 2.800672 2.869018 3.863714 13 H 3.303501 4.234021 3.356436 3.859821 4.889385 14 C 1.557043 2.187808 2.180758 2.565136 3.319856 15 H 2.204896 2.558776 2.483867 3.522884 4.227946 16 H 2.190810 2.476652 3.089728 2.880999 3.374070 6 7 8 9 10 6 H 0.000000 7 C 2.180777 0.000000 8 H 2.483533 1.101633 0.000000 9 H 3.089660 1.110143 1.767229 0.000000 10 C 2.801373 1.505052 2.176300 2.154192 0.000000 11 H 3.357205 2.233443 2.440119 2.945300 1.081169 12 C 3.306589 2.421579 3.357658 2.770087 1.339938 13 H 4.147230 3.450010 4.302849 3.808097 2.149051 14 C 3.307604 2.685795 3.783847 2.704011 2.421551 15 H 4.171731 3.783855 4.878979 3.763803 3.357652 16 H 3.841384 2.703831 3.763670 2.263306 2.770067 11 12 13 14 15 11 H 0.000000 12 C 2.149044 0.000000 13 H 2.574358 1.081167 0.000000 14 C 3.449982 1.505049 2.233445 0.000000 15 H 4.302847 2.176315 2.440153 1.101630 0.000000 16 H 3.808115 2.154236 2.945408 1.110140 1.767226 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): 4.6973572 4.5842244 2.7156352 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 147.1567789309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.165505881816E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=9.05D-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=9.29D-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 0.005245970 -0.000927216 0.004422591 2 1 0.000193347 -0.000368983 0.000235909 3 1 -0.000046536 -0.000539383 0.000228953 4 6 0.005254903 0.000922492 0.004415267 5 1 0.000194292 0.000366879 0.000234436 6 1 -0.000044737 0.000540656 0.000227897 7 6 -0.004766193 -0.001785747 -0.005691262 8 1 -0.000623140 -0.000132101 -0.001187184 9 1 0.000157844 -0.001036499 -0.000374808 10 6 -0.000901906 -0.000047321 0.000587983 11 1 0.000730819 -0.000037835 0.001784833 12 6 -0.000899767 0.000045274 0.000586596 13 1 0.000731168 0.000036408 0.001784431 14 6 -0.004762231 0.001793412 -0.005693137 15 1 -0.000622638 0.000132929 -0.001187911 16 1 0.000158806 0.001037036 -0.000374596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693137 RMS 0.002186706 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 = 0.000006301 at pt 33 Maximum DWI gradient std dev = 0.014498496 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91545 # 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 -1.231729 0.772299 -0.129230 2 1 0 -2.074271 1.156418 0.471071 3 1 0 -1.392253 1.141750 -1.159675 4 6 0 -1.232372 -0.771498 -0.128837 5 1 0 -2.074849 -1.154590 0.472217 6 1 0 -1.393895 -1.141329 -1.158986 7 6 0 0.095872 -1.351049 0.405969 8 1 0 0.122212 -2.446559 0.281190 9 1 0 0.171062 -1.165591 1.498643 10 6 0 1.236209 -0.670203 -0.302051 11 1 0 1.974229 -1.288015 -0.795128 12 6 0 1.236670 0.669479 -0.301916 13 1 0 1.975111 1.286892 -0.794859 14 6 0 0.096695 1.350925 0.406108 15 1 0 0.123769 2.446448 0.281613 16 1 0 0.171505 1.165134 1.498748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103532 0.000000 3 H 1.106381 1.767680 0.000000 4 C 1.543797 2.187589 2.179153 0.000000 5 H 2.187576 2.311009 2.898653 1.103537 0.000000 6 H 2.179144 2.898213 2.283080 1.106377 1.767681 7 C 2.560775 3.316798 3.298455 1.544709 2.180599 8 H 3.516056 4.223984 4.152790 2.192909 2.555925 9 H 2.893650 3.389565 3.851549 2.184863 2.469370 10 C 2.863808 3.859215 3.305678 2.476722 3.434709 11 H 3.868654 4.895800 4.167716 3.315572 4.244879 12 C 2.476568 3.434669 2.805358 2.864007 3.859102 13 H 3.315373 4.244655 3.390177 3.868915 4.895763 14 C 1.544702 2.180629 2.170806 2.560716 3.316260 15 H 2.192930 2.555670 2.465334 3.516072 4.223473 16 H 2.184879 2.469758 3.084331 2.893173 3.388361 6 7 8 9 10 6 H 0.000000 7 C 2.170822 0.000000 8 H 2.465017 1.102909 0.000000 9 H 3.084261 1.110849 1.767897 0.000000 10 C 2.806019 1.505062 2.176374 2.149987 0.000000 11 H 3.390894 2.230434 2.435294 2.920237 1.081430 12 C 3.306579 2.425913 3.360316 2.782986 1.339681 13 H 4.168818 3.454310 4.304622 3.811747 2.149199 14 C 3.298895 2.701974 3.799625 2.744452 2.425890 15 H 4.153405 3.799634 4.893007 3.811852 3.360312 16 H 3.851467 2.744278 3.811720 2.330725 2.782972 11 12 13 14 15 11 H 0.000000 12 C 2.149193 0.000000 13 H 2.574906 1.081428 0.000000 14 C 3.454289 1.505062 2.230442 0.000000 15 H 4.304624 2.176390 2.435330 1.102906 0.000000 16 H 3.811774 2.150033 2.920351 1.110845 1.767897 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): 4.6963320 4.6135042 2.7083823 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 147.2166283765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.588064830850E-03 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=9.04D-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=2.84D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132222 -0.000305983 0.001846651 2 1 0.000075871 -0.000070708 0.000305121 3 1 -0.000302744 -0.000149203 0.000178412 4 6 -0.000128621 0.000305748 0.001841682 5 1 0.000076056 0.000069835 0.000303901 6 1 -0.000301535 0.000149973 0.000177741 7 6 -0.000440348 -0.003137074 -0.003415995 8 1 -0.000154837 -0.000054904 -0.000940178 9 1 0.000068202 -0.000932610 -0.000337081 10 6 0.000621548 -0.000147817 0.001532796 11 1 0.000260049 0.000239576 0.000835405 12 6 0.000621645 0.000145789 0.001531735 13 1 0.000259950 -0.000240135 0.000835157 14 6 -0.000437526 0.003139316 -0.003417476 15 1 -0.000154620 0.000055111 -0.000940740 16 1 0.000069131 0.000933087 -0.000337130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417476 RMS 0.001135671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000302 at pt 82 Maximum DWI gradient std dev = 0.029647476 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 = 0.25038 NET REACTION COORDINATE UP TO THIS POINT = 4.16583 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233545 0.771797 -0.123083 2 1 0 -2.071256 1.154251 0.485685 3 1 0 -1.408044 1.137829 -1.152924 4 6 0 -1.234176 -0.770997 -0.122708 5 1 0 -2.071824 -1.152454 0.486778 6 1 0 -1.409637 -1.137375 -1.152258 7 6 0 0.094647 -1.361847 0.393530 8 1 0 0.117832 -2.454527 0.240520 9 1 0 0.173191 -1.203961 1.490277 10 6 0 1.239022 -0.670090 -0.295440 11 1 0 1.991792 -1.284081 -0.771032 12 6 0 1.239482 0.669358 -0.295311 13 1 0 1.992671 1.282933 -0.770773 14 6 0 0.095480 1.361730 0.393664 15 1 0 0.119402 2.454429 0.240922 16 1 0 0.173672 1.203520 1.490385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103915 0.000000 3 H 1.106798 1.767812 0.000000 4 C 1.542794 2.185732 2.176050 0.000000 5 H 2.185723 2.306706 2.893895 1.103919 0.000000 6 H 2.176040 2.893466 2.275204 1.106794 1.767812 7 C 2.565818 3.321201 3.301209 1.543170 2.178562 8 H 3.516759 4.227942 4.144274 2.189551 2.559419 9 H 2.912980 3.407038 3.869211 2.184000 2.459624 10 C 2.867461 3.859575 3.318254 2.481275 3.436021 11 H 3.879339 4.902363 4.191703 3.330232 4.255864 12 C 2.481133 3.435995 2.822120 2.867647 3.859457 13 H 3.330050 4.255672 3.425195 3.879582 4.902312 14 C 1.543164 2.178591 2.168560 2.565765 3.320692 15 H 2.189569 2.559170 2.451395 3.516784 4.227472 16 H 2.184015 2.459989 3.081108 2.912528 3.405890 6 7 8 9 10 6 H 0.000000 7 C 2.168576 0.000000 8 H 2.451098 1.103585 0.000000 9 H 3.081034 1.110833 1.768862 0.000000 10 C 2.822745 1.504262 2.174520 2.147044 0.000000 11 H 3.425869 2.227423 2.430001 2.902972 1.081589 12 C 3.319108 2.431243 3.362123 2.799040 1.339448 13 H 4.192746 3.457305 4.301900 3.821975 2.146678 14 C 3.301633 2.723577 3.819394 2.791302 2.431223 15 H 4.144872 3.819406 4.908956 3.866212 3.362120 16 H 3.869136 2.791136 3.866081 2.407480 2.799027 11 12 13 14 15 11 H 0.000000 12 C 2.146673 0.000000 13 H 2.567014 1.081588 0.000000 14 C 3.457287 1.504263 2.227432 0.000000 15 H 4.301901 2.174535 2.430034 1.103582 0.000000 16 H 3.822005 2.147088 2.903084 1.110829 1.768862 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): 4.6809623 4.6164923 2.6887202 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 147.1095224614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.137896898281E-03 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000517142 0.000002199 0.001324248 2 1 0.000087283 -0.000042917 0.000276234 3 1 -0.000316107 -0.000064484 0.000180995 4 6 -0.000514690 -0.000001900 0.001320470 5 1 0.000087290 0.000042315 0.000275304 6 1 -0.000315211 0.000065084 0.000180407 7 6 -0.000193612 -0.002407550 -0.002749688 8 1 -0.000065696 0.000061830 -0.000736670 9 1 0.000013365 -0.000741623 -0.000326738 10 6 0.000771444 -0.000064283 0.001578803 11 1 0.000217516 0.000129268 0.000457109 12 6 0.000771058 0.000062670 0.001577468 13 1 0.000217398 -0.000129618 0.000456860 14 6 -0.000191412 0.002408832 -0.002750894 15 1 -0.000065626 -0.000061797 -0.000737059 16 1 0.000014141 0.000741975 -0.000326850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750894 RMS 0.000917604 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 = 0.025170400 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42646 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236305 0.771603 -0.117043 2 1 0 -2.067570 1.152193 0.502327 3 1 0 -1.426716 1.135273 -1.145139 4 6 0 -1.236924 -0.770801 -0.116685 5 1 0 -2.068129 -1.150424 0.503365 6 1 0 -1.428261 -1.134782 -1.144495 7 6 0 0.093655 -1.372113 0.380489 8 1 0 0.114564 -2.461027 0.198930 9 1 0 0.174203 -1.242493 1.480813 10 6 0 1.242844 -0.669942 -0.287992 11 1 0 2.008031 -1.280203 -0.749492 12 6 0 1.243301 0.669203 -0.287870 13 1 0 2.008903 1.279033 -0.749247 14 6 0 0.094499 1.372001 0.380617 15 1 0 0.116145 2.460942 0.199314 16 1 0 0.174725 1.242064 1.480923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104297 0.000000 3 H 1.107020 1.767803 0.000000 4 C 1.542405 2.184275 2.174134 0.000000 5 H 2.184268 2.302618 2.890223 1.104300 0.000000 6 H 2.174123 2.889809 2.270056 1.107017 1.767801 7 C 2.571352 3.325336 3.305458 1.542465 2.176593 8 H 3.517753 4.231917 4.137081 2.187006 2.564081 9 H 2.932450 3.423084 3.887459 2.183065 2.447843 10 C 2.872882 3.860521 3.334674 2.487723 3.437972 11 H 3.890451 4.908577 4.217647 3.345096 4.266330 12 C 2.487592 3.437959 2.842732 2.873053 3.860397 13 H 3.344928 4.266165 3.461341 3.890675 4.908513 14 C 1.542459 2.176619 2.167502 2.571303 3.324854 15 H 2.187023 2.563835 2.438314 3.517786 4.231485 16 H 2.183079 2.448186 3.077697 2.932019 3.421990 6 7 8 9 10 6 H 0.000000 7 C 2.167518 0.000000 8 H 2.438038 1.104145 0.000000 9 H 3.077619 1.110857 1.769636 0.000000 10 C 2.843321 1.503510 2.172118 2.144406 0.000000 11 H 3.461976 2.224890 2.424679 2.887665 1.082087 12 C 3.335478 2.436259 3.362939 2.815278 1.339144 13 H 4.218629 3.460210 4.298327 3.833717 2.144320 14 C 3.305863 2.744114 3.837385 2.837669 2.436239 15 H 4.137662 3.837400 4.921969 3.919316 3.362937 16 H 3.887388 2.837508 3.919186 2.484557 2.815263 11 12 13 14 15 11 H 0.000000 12 C 2.144315 0.000000 13 H 2.559236 1.082086 0.000000 14 C 3.460193 1.503511 2.224900 0.000000 15 H 4.298328 2.172132 2.424708 1.104143 0.000000 16 H 3.833744 2.144447 2.887774 1.110853 1.769637 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): 4.6664743 4.6144417 2.6679554 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 146.9858079584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715439475499E-03 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-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 -0.000456082 0.000027550 0.001010289 2 1 0.000091157 -0.000038414 0.000214167 3 1 -0.000256279 -0.000046137 0.000171605 4 6 -0.000454259 -0.000027097 0.001007477 5 1 0.000091076 0.000037941 0.000213502 6 1 -0.000255599 0.000046586 0.000171074 7 6 -0.000136875 -0.001726169 -0.002148198 8 1 -0.000045201 0.000124132 -0.000555263 9 1 -0.000000380 -0.000566417 -0.000314916 10 6 0.000645343 -0.000060701 0.001280899 11 1 0.000156318 0.000088191 0.000344859 12 6 0.000644885 0.000059469 0.001279540 13 1 0.000156216 -0.000088416 0.000344590 14 6 -0.000135344 0.001726969 -0.002149087 15 1 -0.000045213 -0.000124135 -0.000555516 16 1 0.000000236 0.000566649 -0.000315020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149087 RMS 0.000705643 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 = 0.033010482 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 = 4.68775 # 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 -1.239256 0.771406 -0.110976 2 1 0 -2.063425 1.150136 0.519576 3 1 0 -1.446141 1.133059 -1.136780 4 6 0 -1.239864 -0.770602 -0.110634 5 1 0 -2.063976 -1.148392 0.520560 6 1 0 -1.447640 -1.132532 -1.136157 7 6 0 0.092668 -1.381708 0.367187 8 1 0 0.111454 -2.466091 0.157301 9 1 0 0.174954 -1.280563 1.470434 10 6 0 1.246915 -0.669784 -0.280360 11 1 0 2.023940 -1.276659 -0.727584 12 6 0 1.247369 0.669038 -0.280247 13 1 0 2.024803 1.275469 -0.727359 14 6 0 0.093521 1.381601 0.367310 15 1 0 0.113044 2.466016 0.157671 16 1 0 0.175516 1.280144 1.470545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104666 0.000000 3 H 1.107189 1.767723 0.000000 4 C 1.542009 2.182808 2.172430 0.000000 5 H 2.182803 2.298528 2.886783 1.104669 0.000000 6 H 2.172419 2.886385 2.265592 1.107186 1.767720 7 C 2.576541 3.328993 3.309669 1.541884 2.174643 8 H 3.518206 4.235379 4.129725 2.184612 2.569198 9 H 2.951512 3.438425 3.905264 2.182097 2.435680 10 C 2.878674 3.861393 3.352051 2.494603 3.439846 11 H 3.901695 4.914397 4.244484 3.359931 4.276140 12 C 2.494481 3.439845 2.864256 2.878830 3.861263 13 H 3.359775 4.275999 3.497908 3.901898 4.914318 14 C 1.541878 2.174667 2.166706 2.576495 3.328535 15 H 2.184626 2.568956 2.425579 3.518245 4.234980 16 H 2.182110 2.436001 3.074012 2.951100 3.437381 6 7 8 9 10 6 H 0.000000 7 C 2.166721 0.000000 8 H 2.425321 1.104668 0.000000 9 H 3.073929 1.110925 1.770262 0.000000 10 C 2.864812 1.502811 2.169686 2.141829 0.000000 11 H 3.498510 2.222470 2.419788 2.872290 1.082624 12 C 3.352806 2.440915 3.363151 2.831237 1.338821 13 H 4.245403 3.462913 4.294508 3.845196 2.142178 14 C 3.310054 2.763309 3.853460 2.882816 2.440896 15 H 4.130288 3.853478 4.932107 3.970394 3.363149 16 H 3.905194 2.882659 3.970263 2.560707 2.831216 11 12 13 14 15 11 H 0.000000 12 C 2.142174 0.000000 13 H 2.552128 1.082622 0.000000 14 C 3.462898 1.502812 2.222480 0.000000 15 H 4.294510 2.169700 2.419815 1.104665 0.000000 16 H 3.845216 2.141867 2.872397 1.110921 1.770264 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): 4.6537179 4.6108841 2.6477834 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 146.8652242570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115108985119E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 -0.000331196 0.000039220 0.000745095 2 1 0.000084804 -0.000031287 0.000149848 3 1 -0.000185517 -0.000036246 0.000150696 4 6 -0.000329916 -0.000038773 0.000743120 5 1 0.000084674 0.000030925 0.000149411 6 1 -0.000185033 0.000036551 0.000150240 7 6 -0.000091897 -0.001209022 -0.001582250 8 1 -0.000031416 0.000160736 -0.000395000 9 1 -0.000005671 -0.000418038 -0.000293860 10 6 0.000468774 -0.000068650 0.000959367 11 1 0.000090841 0.000069840 0.000268667 12 6 0.000468368 0.000067752 0.000958216 13 1 0.000090775 -0.000069958 0.000268420 14 6 -0.000090894 0.001209509 -0.001582865 15 1 -0.000031488 -0.000160751 -0.000395163 16 1 -0.000005207 0.000418191 -0.000293941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582865 RMS 0.000516453 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 = 0.045025403 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94906 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242165 0.771209 -0.104869 2 1 0 -2.058892 1.148129 0.536965 3 1 0 -1.465651 1.130966 -1.128024 4 6 0 -1.242763 -0.770403 -0.104543 5 1 0 -2.059436 -1.146410 0.537898 6 1 0 -1.467105 -1.130404 -1.127422 7 6 0 0.091686 -1.390881 0.353744 8 1 0 0.108442 -2.469956 0.115568 9 1 0 0.175610 -1.318599 1.459234 10 6 0 1.250952 -0.669622 -0.272635 11 1 0 2.039397 -1.273330 -0.705191 12 6 0 1.251402 0.668869 -0.272532 13 1 0 2.040251 1.272120 -0.704986 14 6 0 0.092548 1.390778 0.353861 15 1 0 0.110041 2.469892 0.115927 16 1 0 0.176212 1.318187 1.459347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105017 0.000000 3 H 1.107347 1.767602 0.000000 4 C 1.541613 2.181368 2.170806 0.000000 5 H 2.181363 2.294540 2.883456 1.105019 0.000000 6 H 2.170794 2.883073 2.261371 1.107344 1.767598 7 C 2.581495 3.332436 3.313706 1.541355 2.172787 8 H 3.518221 4.238567 4.122005 2.182357 2.574845 9 H 2.970488 3.453741 3.922755 2.181215 2.423620 10 C 2.884402 3.861960 3.369531 2.501405 3.441360 11 H 3.912694 4.919592 4.271392 3.374358 4.285068 12 C 2.501292 3.441369 2.885789 2.884543 3.861824 13 H 3.374212 4.284949 3.534152 3.912878 4.919500 14 C 1.541349 2.172809 2.165980 2.581452 3.332000 15 H 2.182369 2.574607 2.413077 3.518266 4.238199 16 H 2.181226 2.423922 3.070057 2.970093 3.452743 6 7 8 9 10 6 H 0.000000 7 C 2.165994 0.000000 8 H 2.412835 1.105175 0.000000 9 H 3.069970 1.111025 1.770754 0.000000 10 C 2.886314 1.502152 2.167309 2.139370 0.000000 11 H 3.534722 2.220076 2.415398 2.856657 1.083150 12 C 3.370238 2.445349 3.362916 2.847170 1.338492 13 H 4.272250 3.465456 4.290492 3.856496 2.140159 14 C 3.314072 2.781658 3.868113 2.927366 2.445331 15 H 4.122552 3.868134 4.939847 4.020129 3.362916 16 H 3.922686 2.927209 4.019995 2.636787 2.847141 11 12 13 14 15 11 H 0.000000 12 C 2.140156 0.000000 13 H 2.545450 1.083148 0.000000 14 C 3.465441 1.502153 2.220087 0.000000 15 H 4.290496 2.167322 2.415422 1.105172 0.000000 16 H 3.856507 2.139405 2.856764 1.111021 1.770757 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): 4.6416868 4.6071137 2.6284025 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 146.7491237620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.146040132702E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200288 0.000050655 0.000508175 2 1 0.000075022 -0.000024485 0.000090819 3 1 -0.000118200 -0.000028661 0.000126796 4 6 -0.000199491 -0.000050295 0.000506941 5 1 0.000074868 0.000024221 0.000090583 6 1 -0.000117893 0.000028835 0.000126421 7 6 -0.000050173 -0.000808100 -0.001062136 8 1 -0.000019719 0.000186902 -0.000253109 9 1 -0.000009643 -0.000290446 -0.000272674 10 6 0.000290546 -0.000077623 0.000666674 11 1 0.000031727 0.000056928 0.000197140 12 6 0.000290281 0.000077030 0.000665880 13 1 0.000031704 -0.000056959 0.000196948 14 6 -0.000049588 0.000808370 -0.001062512 15 1 -0.000019836 -0.000186924 -0.000253216 16 1 -0.000009318 0.000290553 -0.000272731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062512 RMS 0.000351497 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 = 0.066016225 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 = 5.21040 # 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 -1.244902 0.771025 -0.098734 2 1 0 -2.053977 1.146168 0.554301 3 1 0 -1.484945 1.128923 -1.118957 4 6 0 -1.245491 -0.770216 -0.098422 5 1 0 -2.054515 -1.144471 0.555189 6 1 0 -1.486359 -1.128328 -1.118373 7 6 0 0.090724 -1.399805 0.340224 8 1 0 0.105543 -2.472752 0.073631 9 1 0 0.176187 -1.356936 1.447238 10 6 0 1.254800 -0.669461 -0.264823 11 1 0 2.054196 -1.270129 -0.682544 12 6 0 1.255247 0.668702 -0.264729 13 1 0 2.055040 1.268901 -0.682359 14 6 0 0.091594 1.399705 0.340337 15 1 0 0.107149 2.472698 0.073981 16 1 0 0.176829 1.356529 1.447353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105346 0.000000 3 H 1.107505 1.767452 0.000000 4 C 1.541241 2.179961 2.169230 0.000000 5 H 2.179957 2.290640 2.880190 1.105348 0.000000 6 H 2.169219 2.879820 2.257252 1.107503 1.767448 7 C 2.586326 3.335799 3.317591 1.540864 2.171049 8 H 3.517882 4.241598 4.113877 2.180257 2.581100 9 H 2.989605 3.469366 3.940078 2.180476 2.411830 10 C 2.889826 3.862056 3.386729 2.507847 3.442327 11 H 3.923161 4.923958 4.297840 3.388074 4.292933 12 C 2.507742 3.442347 2.906916 2.889954 3.861915 13 H 3.387937 4.292833 3.569553 3.923326 4.923853 14 C 1.540858 2.171068 2.165257 2.586284 3.335383 15 H 2.180267 2.580863 2.400749 3.517933 4.241257 16 H 2.180486 2.412113 3.065819 2.989224 3.468408 6 7 8 9 10 6 H 0.000000 7 C 2.165271 0.000000 8 H 2.400521 1.105670 0.000000 9 H 3.065728 1.111136 1.771110 0.000000 10 C 2.907415 1.501518 2.164994 2.137096 0.000000 11 H 3.570096 2.217677 2.411504 2.840849 1.083664 12 C 3.387393 2.449654 3.362296 2.863287 1.338163 13 H 4.298642 3.467882 4.286260 3.867854 2.138216 14 C 3.317940 2.799510 3.881655 2.971777 2.449636 15 H 4.114410 3.881679 4.945450 4.068992 3.362299 16 H 3.940008 2.971620 4.068855 2.713465 2.863250 11 12 13 14 15 11 H 0.000000 12 C 2.138212 0.000000 13 H 2.539029 1.083662 0.000000 14 C 3.467867 1.501519 2.217688 0.000000 15 H 4.286265 2.165007 2.411526 1.105668 0.000000 16 H 3.867855 2.137129 2.840956 1.111132 1.771113 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): 4.6296623 4.6038777 2.6098715 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 146.6376755681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = -0.165850750179E-02 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-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 -0.000086873 0.000060702 0.000298732 2 1 0.000063780 -0.000018535 0.000039174 3 1 -0.000058811 -0.000022269 0.000102987 4 6 -0.000086493 -0.000060459 0.000298164 5 1 0.000063630 0.000018361 0.000039103 6 1 -0.000058659 0.000022331 0.000102713 7 6 -0.000013883 -0.000482586 -0.000597297 8 1 -0.000009854 0.000206404 -0.000126908 9 1 -0.000013057 -0.000177223 -0.000252959 10 6 0.000135148 -0.000085804 0.000406066 11 1 -0.000016748 0.000045930 0.000131055 12 6 0.000135035 0.000085480 0.000405659 13 1 -0.000016735 -0.000045895 0.000130936 14 6 -0.000013620 0.000482693 -0.000597458 15 1 -0.000010003 -0.000206429 -0.000126974 16 1 -0.000012857 0.000177301 -0.000252993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597458 RMS 0.000211637 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 = 0.109158077 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47173 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247424 0.770858 -0.092578 2 1 0 -2.048685 1.144247 0.571526 3 1 0 -1.503927 1.126909 -1.109612 4 6 0 -1.248006 -0.770048 -0.092273 5 1 0 -2.049213 -1.142564 0.572388 6 1 0 -1.505316 -1.126290 -1.109035 7 6 0 0.089785 -1.408535 0.326649 8 1 0 0.102766 -2.474498 0.031480 9 1 0 0.176681 -1.395646 1.434419 10 6 0 1.258411 -0.669301 -0.256922 11 1 0 2.068276 -1.267025 -0.659747 12 6 0 1.258856 0.668537 -0.256836 13 1 0 2.069113 1.265782 -0.659578 14 6 0 0.090663 1.408437 0.326760 15 1 0 0.104378 2.474454 0.031828 16 1 0 0.177358 1.395238 1.434539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105655 0.000000 3 H 1.107667 1.767283 0.000000 4 C 1.540906 2.178587 2.167699 0.000000 5 H 2.178585 2.286812 2.876973 1.105657 0.000000 6 H 2.167687 2.876608 2.253200 1.107665 1.767279 7 C 2.591068 3.339119 3.321331 1.540405 2.169433 8 H 3.517206 4.244491 4.105324 2.178314 2.587981 9 H 3.008910 3.485384 3.957249 2.179885 2.400365 10 C 2.894871 3.861628 3.403522 2.513839 3.442690 11 H 3.933004 4.927437 4.323648 3.400991 4.299694 12 C 2.513740 3.442718 2.927507 2.894989 3.861479 13 H 3.400861 4.299610 3.603946 3.933155 4.927319 14 C 1.540398 2.169450 2.164518 2.591027 3.338714 15 H 2.178322 2.587742 2.388600 3.517263 4.244171 16 H 2.179894 2.400636 3.061278 3.008535 3.484446 6 7 8 9 10 6 H 0.000000 7 C 2.164532 0.000000 8 H 2.388382 1.106151 0.000000 9 H 3.061180 1.111248 1.771333 0.000000 10 C 2.927990 1.500903 2.162736 2.135030 0.000000 11 H 3.604473 2.215272 2.408114 2.824926 1.084169 12 C 3.404158 2.453856 3.361300 2.879635 1.337838 13 H 4.324414 3.470209 4.281795 3.879345 2.136332 14 C 3.321671 2.816972 3.894165 3.016155 2.453837 15 H 4.105855 3.894193 4.948952 4.117058 3.361304 16 H 3.957179 3.015996 4.116915 2.790884 2.879590 11 12 13 14 15 11 H 0.000000 12 C 2.136328 0.000000 13 H 2.532807 1.084167 0.000000 14 C 3.470194 1.500904 2.215283 0.000000 15 H 4.281803 2.162749 2.408135 1.106149 0.000000 16 H 3.879336 2.135060 2.825034 1.111244 1.771336 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): 4.6174346 4.6014128 2.5921972 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 146.5309458164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = -0.175961728561E-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=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-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 0.000001427 0.000068652 0.000115834 2 1 0.000052083 -0.000013456 -0.000005021 3 1 -0.000008398 -0.000016740 0.000080643 4 6 0.000001460 -0.000068573 0.000115878 5 1 0.000052013 0.000013384 -0.000004986 6 1 -0.000008366 0.000016727 0.000080542 7 6 0.000016429 -0.000211572 -0.000190407 8 1 -0.000001722 0.000219751 -0.000015135 9 1 -0.000015921 -0.000075280 -0.000233910 10 6 0.000011219 -0.000093058 0.000175762 11 1 -0.000055129 0.000036481 0.000072284 12 6 0.000011249 0.000092958 0.000175701 13 1 -0.000055102 -0.000036407 0.000072235 14 6 0.000016472 0.000211530 -0.000190377 15 1 -0.000001885 -0.000219725 -0.000015177 16 1 -0.000015828 0.000075328 -0.000233866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233910 RMS 0.000105585 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 = 0.227955834 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73309 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498887 0.684062 -0.256526 2 1 0 -1.999788 1.250730 0.518824 3 1 0 -1.308638 1.245798 -1.163517 4 6 0 -1.499638 -0.683091 -0.255991 5 1 0 -2.000776 -1.248546 0.520089 6 1 0 -1.310269 -1.245815 -1.162544 7 6 0 0.369891 -1.415224 0.518411 8 1 0 0.243656 -2.483892 0.408404 9 1 0 0.023861 -1.036346 1.475419 10 6 0 1.231769 -0.711749 -0.278658 11 1 0 1.814126 -1.220674 -1.046733 12 6 0 1.232212 0.711057 -0.278502 13 1 0 1.814969 1.219789 -1.046394 14 6 0 0.370689 1.414885 0.518667 15 1 0 0.245243 2.483685 0.409006 16 1 0 0.024377 1.035996 1.475590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083135 0.000000 3 H 1.083686 1.818786 0.000000 4 C 1.367153 2.142464 2.140257 0.000000 5 H 2.142428 2.499277 3.087935 1.083134 0.000000 6 H 2.140297 3.087908 2.491614 1.083678 1.818808 7 C 2.915452 3.566888 3.567546 2.151942 2.376520 8 H 3.676210 4.358054 4.334875 2.592948 2.564377 9 H 2.877186 3.200148 3.734665 2.333156 2.248742 10 C 3.066801 3.863970 3.326957 2.731651 3.372758 11 H 3.902371 4.806739 3.981053 3.448956 4.124219 12 C 2.731321 3.372358 2.743195 3.067109 3.863936 13 H 3.448557 4.123498 3.125911 3.902859 4.806918 14 C 2.151823 2.376154 2.382955 2.915428 3.566191 15 H 2.592984 2.563669 2.533720 3.676316 4.357349 16 H 2.333328 2.249168 2.964091 2.876848 3.198962 6 7 8 9 10 6 H 0.000000 7 C 2.382697 0.000000 8 H 2.532863 1.081706 0.000000 9 H 2.963551 1.085887 1.811690 0.000000 10 C 2.743800 1.368587 2.142175 2.154342 0.000000 11 H 3.126642 2.138537 2.485864 3.098431 1.089992 12 C 3.327925 2.428938 3.414203 2.754953 1.422806 13 H 3.982438 3.388239 4.278168 3.828545 2.158792 14 C 3.568111 2.830109 3.902404 2.654091 2.428942 15 H 4.335730 3.902435 4.967578 3.684680 3.414223 16 H 3.734661 2.654063 3.684641 2.072342 2.754959 11 12 13 14 15 11 H 0.000000 12 C 2.158793 0.000000 13 H 2.440463 1.089988 0.000000 14 C 3.388238 1.368603 2.138556 0.000000 15 H 4.278182 2.142192 2.485893 1.081710 0.000000 16 H 3.828560 2.154365 3.098452 1.085906 1.811681 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): 4.3835283 3.8274947 2.4374729 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 143.9265289960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000879 0.000002 -0.002916 Rot= 0.999999 0.000001 0.001451 0.000001 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) = 0.111878916193 A.U. after 18 cycles NFock= 17 Conv=0.35D-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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.72D-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=2.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-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 -0.010456970 -0.002403942 -0.004166397 2 1 0.000452783 0.000019340 0.000060207 3 1 0.000360748 0.000024325 0.000290202 4 6 -0.010439221 0.002419253 -0.004155225 5 1 0.000447248 -0.000023006 0.000053100 6 1 0.000364849 -0.000022311 0.000290049 7 6 0.010078463 -0.003816789 0.003811466 8 1 0.000428553 -0.000215296 0.000283268 9 1 -0.000493238 0.000061525 -0.000607146 10 6 -0.000149388 -0.002558343 0.000618048 11 1 -0.000232796 0.000164576 -0.000291083 12 6 -0.000149193 0.002560874 0.000630276 13 1 -0.000234507 -0.000162926 -0.000292507 14 6 0.010094112 0.003801426 0.003816060 15 1 0.000423855 0.000211583 0.000277593 16 1 -0.000495299 -0.000060289 -0.000617910 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456970 RMS 0.003363778 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 = 0.000024087 at pt 19 Maximum DWI gradient std dev = 0.034084412 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 -1.516225 0.679042 -0.263403 2 1 0 -1.993255 1.252785 0.521440 3 1 0 -1.301974 1.247895 -1.160328 4 6 0 -1.516942 -0.678049 -0.262863 5 1 0 -1.994309 -1.250645 0.522606 6 1 0 -1.303517 -1.247872 -1.159368 7 6 0 0.387043 -1.421318 0.524139 8 1 0 0.253127 -2.488684 0.414138 9 1 0 0.013716 -1.034422 1.467232 10 6 0 1.231196 -0.716388 -0.277281 11 1 0 1.810346 -1.218077 -1.052738 12 6 0 1.231646 0.715693 -0.277117 13 1 0 1.811172 1.217203 -1.052409 14 6 0 0.387858 1.420961 0.524393 15 1 0 0.254657 2.488446 0.414663 16 1 0 0.014183 1.034071 1.467353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082921 0.000000 3 H 1.083501 1.818307 0.000000 4 C 1.357091 2.137785 2.135630 0.000000 5 H 2.137771 2.503431 3.091003 1.082916 0.000000 6 H 2.135648 3.090977 2.495768 1.083499 1.818306 7 C 2.941796 3.580035 3.579792 2.190200 2.387461 8 H 3.691091 4.365356 4.342731 2.621044 2.568165 9 H 2.876069 3.186498 3.720764 2.337337 2.229627 10 C 3.081516 3.861694 3.324926 2.748443 3.365878 11 H 3.910011 4.801102 3.972296 3.462135 4.118030 12 C 2.748150 3.365435 2.735423 3.081794 3.861714 13 H 3.461751 4.117272 3.115168 3.910461 4.801316 14 C 2.190114 2.387046 2.392440 2.941747 3.579414 15 H 2.621019 2.567366 2.538241 3.691110 4.364666 16 H 2.337458 2.229886 2.946642 2.875647 3.185360 6 7 8 9 10 6 H 0.000000 7 C 2.392127 0.000000 8 H 2.537455 1.081344 0.000000 9 H 2.946131 1.085581 1.811409 0.000000 10 C 2.735932 1.360807 2.139092 2.150983 0.000000 11 H 3.115831 2.133925 2.488192 3.100299 1.090156 12 C 3.325809 2.433553 3.421018 2.754815 1.432081 13 H 3.973578 3.387541 4.279236 3.827434 2.162399 14 C 3.580289 2.842279 3.913519 2.656658 2.433550 15 H 4.343450 3.913536 4.977130 3.684637 3.421020 16 H 3.720653 2.656617 3.684584 2.068493 2.754810 11 12 13 14 15 11 H 0.000000 12 C 2.162394 0.000000 13 H 2.435280 1.090156 0.000000 14 C 3.387527 1.360809 2.133927 0.000000 15 H 4.279223 2.139094 2.488192 1.081345 0.000000 16 H 3.827432 2.150990 3.100308 1.085583 1.811405 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): 4.3607566 3.7813096 2.4150634 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 143.7319055340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000354 0.000000 -0.000118 Rot= 1.000000 0.000000 -0.000045 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109545373954 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-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 -0.016026978 -0.003373300 -0.006363440 2 1 0.000433968 0.000087824 0.000080347 3 1 0.000377706 0.000085094 0.000285585 4 6 -0.016013740 0.003386982 -0.006362622 5 1 0.000431478 -0.000089216 0.000078530 6 1 0.000381547 -0.000084063 0.000285987 7 6 0.015318296 -0.005895616 0.005787372 8 1 0.000834631 -0.000403863 0.000505564 9 1 -0.000632087 0.000049952 -0.000719982 10 6 -0.000040212 -0.003472650 0.000854224 11 1 -0.000277109 0.000219075 -0.000430468 12 6 -0.000035642 0.003470327 0.000855593 13 1 -0.000277085 -0.000218976 -0.000430450 14 6 0.015323352 0.005884589 0.005790201 15 1 0.000833985 0.000402833 0.000504332 16 1 -0.000632108 -0.000048991 -0.000720773 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026978 RMS 0.005111503 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 = 0.000017201 at pt 45 Maximum DWI gradient std dev = 0.020799213 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 -1.533952 0.675220 -0.270423 2 1 0 -1.989425 1.254589 0.522803 3 1 0 -1.297981 1.249683 -1.158074 4 6 0 -1.534657 -0.674213 -0.269882 5 1 0 -1.990503 -1.252457 0.523946 6 1 0 -1.299481 -1.249654 -1.157109 7 6 0 0.404003 -1.427812 0.530372 8 1 0 0.265420 -2.494322 0.421218 9 1 0 0.005880 -1.033793 1.459977 10 6 0 1.231174 -0.720171 -0.276315 11 1 0 1.807328 -1.215501 -1.058336 12 6 0 1.231629 0.719474 -0.276148 13 1 0 1.808155 1.214628 -1.058006 14 6 0 0.404823 1.427443 0.530629 15 1 0 0.266946 2.494072 0.421733 16 1 0 0.006348 1.033452 1.460096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082743 0.000000 3 H 1.083335 1.817544 0.000000 4 C 1.349432 2.134347 2.132200 0.000000 5 H 2.134338 2.507047 3.093458 1.082739 0.000000 6 H 2.132212 3.093438 2.499338 1.083335 1.817544 7 C 2.969795 3.594973 3.593964 2.228614 2.400927 8 H 3.709731 4.375955 4.353845 2.651546 2.577203 9 H 2.878557 3.177456 3.710594 2.344135 2.215743 10 C 3.097269 3.861415 3.324823 2.766221 3.361986 11 H 3.919156 4.797570 3.966109 3.476136 4.114426 12 C 2.765941 3.361526 2.730904 3.097537 3.861450 13 H 3.475764 4.113656 3.107945 3.919599 4.797800 14 C 2.228536 2.400492 2.404757 2.969740 3.594370 15 H 2.651517 2.576382 2.548194 3.709736 4.375272 16 H 2.344259 2.215971 2.933060 2.878131 3.176346 6 7 8 9 10 6 H 0.000000 7 C 2.404411 0.000000 8 H 2.547397 1.081001 0.000000 9 H 2.932526 1.085320 1.810947 0.000000 10 C 2.731367 1.354884 2.137018 2.148118 0.000000 11 H 3.108566 2.130349 2.490370 3.101634 1.090350 12 C 3.325668 2.438498 3.427589 2.755092 1.439644 13 H 3.967355 3.387783 4.280707 3.826726 2.165039 14 C 3.594435 2.855256 3.925767 2.660926 2.438496 15 H 4.354529 3.925782 4.988395 3.686725 3.427589 16 H 3.710462 2.660890 3.686675 2.067244 2.755089 11 12 13 14 15 11 H 0.000000 12 C 2.165035 0.000000 13 H 2.430129 1.090350 0.000000 14 C 3.387770 1.354887 2.130351 0.000000 15 H 4.280691 2.137019 2.490368 1.081002 0.000000 16 H 3.826724 2.148125 3.101641 1.085321 1.810945 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): 4.3353775 3.7316753 2.3908730 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 143.4982310621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106582139279 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-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=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018585980 -0.002837602 -0.007355843 2 1 0.000204896 0.000098880 -0.000001881 3 1 0.000177512 0.000094659 0.000199526 4 6 -0.018575802 0.002851994 -0.007353771 5 1 0.000202830 -0.000099495 -0.000003520 6 1 0.000180908 -0.000093982 0.000200128 7 6 0.017283716 -0.007012067 0.006925093 8 1 0.001226810 -0.000539884 0.000697387 9 1 -0.000504344 -0.000057000 -0.000663481 10 6 0.000417158 -0.003232759 0.000645163 11 1 -0.000230040 0.000234628 -0.000448311 12 6 0.000420236 0.003230936 0.000646658 13 1 -0.000229915 -0.000234543 -0.000448263 14 6 0.017289490 0.006999711 0.006927939 15 1 0.001226616 0.000538789 0.000696685 16 1 -0.000504091 0.000057734 -0.000663509 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585980 RMS 0.005837306 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 = 0.000010752 at pt 45 Maximum DWI gradient std dev = 0.011160142 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78350 # 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 -1.551951 0.672490 -0.277528 2 1 0 -1.988759 1.256119 0.522770 3 1 0 -1.297031 1.251184 -1.156927 4 6 0 -1.552647 -0.671470 -0.276985 5 1 0 -1.989859 -1.253989 0.523896 6 1 0 -1.298497 -1.251149 -1.155957 7 6 0 0.420699 -1.434564 0.536969 8 1 0 0.280927 -2.500784 0.429701 9 1 0 0.000747 -1.034683 1.454063 10 6 0 1.231638 -0.723166 -0.275698 11 1 0 1.805218 -1.213010 -1.063345 12 6 0 1.232095 0.722468 -0.275531 13 1 0 1.806047 1.212137 -1.063014 14 6 0 0.421524 1.434183 0.537229 15 1 0 0.282452 2.500521 0.430210 16 1 0 0.001219 1.034350 1.454182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082544 0.000000 3 H 1.083149 1.816561 0.000000 4 C 1.343960 2.131994 2.129844 0.000000 5 H 2.131987 2.510108 3.095330 1.082540 0.000000 6 H 2.129851 3.095316 2.502334 1.083150 1.816561 7 C 2.999072 3.611850 3.610142 2.266921 2.417347 8 H 3.732195 4.390267 4.368593 2.684732 2.592264 9 H 2.885086 3.173832 3.704954 2.354036 2.208126 10 C 3.113876 3.863428 3.326979 2.784765 3.361423 11 H 3.929784 4.796521 3.962948 3.490972 4.113833 12 C 2.784495 3.360947 2.729996 3.114137 3.863476 13 H 3.490610 4.113052 3.104745 3.930222 4.796766 14 C 2.266850 2.416894 2.420142 2.999012 3.611262 15 H 2.684702 2.591429 2.564102 3.732189 4.389592 16 H 2.354166 2.208329 2.924100 2.884659 3.172746 6 7 8 9 10 6 H 0.000000 7 C 2.419767 0.000000 8 H 2.563294 1.080679 0.000000 9 H 2.923541 1.085046 1.810323 0.000000 10 C 2.730421 1.350605 2.135735 2.145741 0.000000 11 H 3.105330 2.127671 2.492190 3.102460 1.090563 12 C 3.327793 2.443625 3.433864 2.755955 1.445634 13 H 3.964166 3.388828 4.282519 3.826615 2.166844 14 C 3.610590 2.868747 3.938946 2.667009 2.443623 15 H 4.369251 3.938959 5.001305 3.691246 3.433863 16 H 3.704806 2.666979 3.691201 2.069032 2.755953 11 12 13 14 15 11 H 0.000000 12 C 2.166840 0.000000 13 H 2.425147 1.090563 0.000000 14 C 3.388816 1.350608 2.127672 0.000000 15 H 4.282503 2.135735 2.492187 1.080680 0.000000 16 H 3.826614 2.145747 3.102465 1.085046 1.810322 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): 4.3080149 3.6791704 2.3652142 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 143.2279089265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000402 0.000000 -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) = 0.103399601527 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-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=6.42D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019262632 -0.002081668 -0.007595300 2 1 -0.000077558 0.000093449 -0.000105188 3 1 -0.000078830 0.000087493 0.000087886 4 6 -0.019254853 0.002096052 -0.007592942 5 1 -0.000079343 -0.000093662 -0.000106333 6 1 -0.000075994 -0.000086924 0.000088606 7 6 0.017515560 -0.007296321 0.007295033 8 1 0.001538691 -0.000616586 0.000827706 9 1 -0.000293802 -0.000181605 -0.000528263 10 6 0.000805340 -0.002655455 0.000423172 11 1 -0.000155409 0.000227870 -0.000408043 12 6 0.000807583 0.002653747 0.000424295 13 1 -0.000155287 -0.000227823 -0.000407986 14 6 0.017521147 0.007283939 0.007298146 15 1 0.001538742 0.000615342 0.000827360 16 1 -0.000293354 0.000182152 -0.000528148 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262632 RMS 0.005979859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007658355 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 = 1.04471 # 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 -1.570064 0.670550 -0.284649 2 1 0 -1.991087 1.257415 0.521450 3 1 0 -1.298953 1.252435 -1.156842 4 6 0 -1.570754 -0.669516 -0.284103 5 1 0 -1.992205 -1.255284 0.522564 6 1 0 -1.300390 -1.252396 -1.155864 7 6 0 0.437120 -1.441351 0.543730 8 1 0 0.299432 -2.507842 0.439341 9 1 0 -0.001873 -1.037005 1.449547 10 6 0 1.232453 -0.725527 -0.275301 11 1 0 1.803936 -1.210615 -1.067725 12 6 0 1.232912 0.724827 -0.275132 13 1 0 1.804766 1.209743 -1.067394 14 6 0 0.437950 1.440959 0.543994 15 1 0 0.300959 2.507564 0.439848 16 1 0 -0.001396 1.036677 1.449667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082342 0.000000 3 H 1.082964 1.815416 0.000000 4 C 1.340067 2.130413 2.128249 0.000000 5 H 2.130407 2.512699 3.096717 1.082338 0.000000 6 H 2.128254 3.096707 2.504831 1.082965 1.815417 7 C 3.029047 3.630430 3.628000 2.304907 2.436533 8 H 3.757839 4.407990 4.386607 2.720369 2.612935 9 H 2.895238 3.175327 3.703676 2.366850 2.206438 10 C 3.131009 3.867567 3.331286 2.803780 3.363874 11 H 3.941557 4.797796 3.962635 3.506477 4.116030 12 C 2.803517 3.363385 2.732420 3.131264 3.867627 13 H 3.506123 4.115240 3.105302 3.941991 4.798053 14 C 2.304842 2.436066 2.438282 3.028984 3.629855 15 H 2.720339 2.612089 2.585438 3.757826 4.407321 16 H 2.366985 2.206622 2.919606 2.894812 3.174261 6 7 8 9 10 6 H 0.000000 7 C 2.437882 0.000000 8 H 2.584619 1.080397 0.000000 9 H 2.919025 1.084765 1.809603 0.000000 10 C 2.732814 1.347505 2.134921 2.143753 0.000000 11 H 3.105858 2.125609 2.493507 3.102860 1.090798 12 C 3.332073 2.448703 3.439768 2.757402 1.450354 13 H 3.963830 3.390351 4.284474 3.827115 2.168000 14 C 3.628430 2.882311 3.952616 2.674655 2.448702 15 H 4.387245 3.952628 5.015407 3.697996 3.439767 16 H 3.703516 2.674630 3.697956 2.073683 2.757401 11 12 13 14 15 11 H 0.000000 12 C 2.167996 0.000000 13 H 2.420358 1.090798 0.000000 14 C 3.390339 1.347507 2.125610 0.000000 15 H 4.284457 2.134920 2.493502 1.080398 0.000000 16 H 3.827115 2.143758 3.102865 1.084764 1.809603 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): 4.2798541 3.6248801 2.3386803 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 142.9309295289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100219336971 A.U. after 12 cycles NFock= 11 Conv=0.93D-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=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-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=5.86D-09 Max=3.24D-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 -0.018872385 -0.001440870 -0.007405623 2 1 -0.000330837 0.000081979 -0.000196587 3 1 -0.000310327 0.000074515 -0.000014822 4 6 -0.018866437 0.001454702 -0.007403253 5 1 -0.000332359 -0.000081878 -0.000197382 6 1 -0.000308015 -0.000073979 -0.000014078 7 6 0.016864227 -0.007051649 0.007165564 8 1 0.001750808 -0.000639928 0.000895370 9 1 -0.000087939 -0.000289666 -0.000377881 10 6 0.001062005 -0.002058759 0.000276631 11 1 -0.000082712 0.000211626 -0.000345784 12 6 0.001063623 0.002057186 0.000277458 13 1 -0.000082629 -0.000211616 -0.000345745 14 6 0.016869447 0.007039763 0.007168600 15 1 0.001750972 0.000638578 0.000895241 16 1 -0.000087442 0.000289995 -0.000377707 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872385 RMS 0.005805370 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= -0.0001507385 Current lowest Hessian eigenvalue = 0.0000210270 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492592 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30595 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588199 0.669159 -0.291739 2 1 0 -1.996088 1.258518 0.519016 3 1 0 -1.303406 1.253476 -1.157707 4 6 0 -1.588884 -0.668112 -0.291191 5 1 0 -1.997223 -1.256384 0.520122 6 1 0 -1.304818 -1.253432 -1.156722 7 6 0 0.453278 -1.448022 0.550518 8 1 0 0.320576 -2.515265 0.449851 9 1 0 -0.002304 -1.040594 1.446359 10 6 0 1.233526 -0.727388 -0.275022 11 1 0 1.803370 -1.208313 -1.071500 12 6 0 1.233986 0.726686 -0.274854 13 1 0 1.804201 1.207441 -1.071168 14 6 0 0.454113 1.447619 0.550784 15 1 0 0.322105 2.514971 0.450357 16 1 0 -0.001822 1.040269 1.446481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082146 0.000000 3 H 1.082790 1.814176 0.000000 4 C 1.337271 2.129355 2.127169 0.000000 5 H 2.129351 2.514902 3.097723 1.082143 0.000000 6 H 2.127171 3.097716 2.506909 1.082791 1.814176 7 C 3.059327 3.650444 3.647200 2.342469 2.458171 8 H 3.786018 4.428673 4.407377 2.758107 2.638542 9 H 2.908488 3.181360 3.706317 2.382238 2.210018 10 C 3.148453 3.873593 3.337511 2.823078 3.368950 11 H 3.954197 4.801133 3.964833 3.522512 4.120689 12 C 2.822822 3.368449 2.737754 3.148701 3.873662 13 H 3.522164 4.119890 3.109153 3.954629 4.801402 14 C 2.342410 2.457693 2.458762 3.059260 3.649879 15 H 2.758077 2.637689 2.611422 3.785998 4.428009 16 H 2.382378 2.210186 2.919139 2.908063 3.180311 6 7 8 9 10 6 H 0.000000 7 C 2.458340 0.000000 8 H 2.610594 1.080162 0.000000 9 H 2.918540 1.084474 1.808849 0.000000 10 C 2.738121 1.345220 2.134344 2.142085 0.000000 11 H 3.109684 2.123947 2.494256 3.102935 1.091049 12 C 3.338276 2.453589 3.445252 2.759396 1.454074 13 H 3.966008 3.392100 4.286395 3.828194 2.168659 14 C 3.647615 2.895641 3.966417 2.683575 2.453588 15 H 4.407997 3.966428 5.030236 3.706656 3.445251 16 H 3.706147 2.683553 3.706620 2.080862 2.759396 11 12 13 14 15 11 H 0.000000 12 C 2.168655 0.000000 13 H 2.415754 1.091049 0.000000 14 C 3.392090 1.345223 2.123948 0.000000 15 H 4.286378 2.134343 2.494250 1.080163 0.000000 16 H 3.828194 2.142090 3.102938 1.084474 1.808850 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): 4.2517620 3.5696288 2.3117089 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 142.6158579656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000435 0.000000 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) = 0.971588841891E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-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= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-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 -0.017911196 -0.000978897 -0.006985521 2 1 -0.000524180 0.000069498 -0.000262749 3 1 -0.000484929 0.000060845 -0.000095301 4 6 -0.017906640 0.000991887 -0.006983326 5 1 -0.000525467 -0.000069172 -0.000263292 6 1 -0.000483065 -0.000060319 -0.000094581 7 6 0.015788028 -0.006513761 0.006749481 8 1 0.001863835 -0.000621995 0.000909129 9 1 0.000077577 -0.000367459 -0.000242618 10 6 0.001208423 -0.001551042 0.000206026 11 1 -0.000023430 0.000192275 -0.000281426 12 6 0.001209586 0.001549603 0.000206604 13 1 -0.000023387 -0.000192296 -0.000281412 14 6 0.015792729 0.006502636 0.006752278 15 1 0.001864049 0.000620596 0.000909141 16 1 0.000078067 0.000367602 -0.000242432 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911196 RMS 0.005466783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118890 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56722 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606315 0.668142 -0.298773 2 1 0 -2.003385 1.259463 0.515669 3 1 0 -1.309984 1.254345 -1.159382 4 6 0 -1.606995 -0.667082 -0.298223 5 1 0 -2.004535 -1.257324 0.516768 6 1 0 -1.311375 -1.254295 -1.158388 7 6 0 0.469198 -1.454480 0.557250 8 1 0 0.343915 -2.522835 0.460947 9 1 0 -0.000912 -1.045241 1.444357 10 6 0 1.234801 -0.728857 -0.274793 11 1 0 1.803401 -1.206092 -1.074734 12 6 0 1.235262 0.728154 -0.274623 13 1 0 1.804232 1.205219 -1.074402 14 6 0 0.470038 1.454066 0.557518 15 1 0 0.345447 2.522523 0.461454 16 1 0 -0.000424 1.044917 1.444481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081961 0.000000 3 H 1.082632 1.812905 0.000000 4 C 1.335225 2.128643 2.126427 0.000000 5 H 2.128639 2.516788 3.098444 1.081958 0.000000 6 H 2.126427 3.098439 2.508640 1.082634 1.812906 7 C 3.089670 3.671633 3.667430 2.379582 2.481907 8 H 3.816138 4.451807 4.430342 2.797536 2.668304 9 H 2.924295 3.191241 3.712306 2.399811 2.218086 10 C 3.166090 3.881250 3.345373 2.842564 3.376261 11 H 3.967497 4.806242 3.969141 3.538969 4.127454 12 C 2.842314 3.375750 2.745533 3.166334 3.881328 13 H 3.538628 4.126647 3.115763 3.967926 4.806521 14 C 2.379528 2.481420 2.481151 3.089600 3.671077 15 H 2.797507 2.667446 2.641181 3.816113 4.451148 16 H 2.399954 2.218237 2.922141 2.923872 3.190208 6 7 8 9 10 6 H 0.000000 7 C 2.480711 0.000000 8 H 2.640345 1.079977 0.000000 9 H 2.921523 1.084177 1.808116 0.000000 10 C 2.745876 1.343492 2.133857 2.140691 0.000000 11 H 3.116272 2.122537 2.494439 3.102779 1.091313 12 C 3.346118 2.458203 3.450289 2.761874 1.457012 13 H 3.970299 3.393907 4.288148 3.829786 2.168935 14 C 3.667831 2.908546 3.980072 2.693476 2.458202 15 H 4.430948 3.980081 5.045358 3.716854 3.450288 16 H 3.712128 2.693457 3.716821 2.090158 2.761876 11 12 13 14 15 11 H 0.000000 12 C 2.168932 0.000000 13 H 2.411311 1.091313 0.000000 14 C 3.393898 1.343494 2.122537 0.000000 15 H 4.288132 2.133856 2.494434 1.079978 0.000000 16 H 3.829787 2.140695 3.102781 1.084177 1.808117 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): 4.2243165 3.5139904 2.2845951 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 142.2893508011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000443 0.000000 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) = 0.942803205062E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-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 -0.016670000 -0.000663763 -0.006453007 2 1 -0.000654690 0.000057688 -0.000302609 3 1 -0.000598768 0.000048348 -0.000151360 4 6 -0.016666519 0.000675775 -0.006451057 5 1 -0.000655774 -0.000057211 -0.000302979 6 1 -0.000597273 -0.000047831 -0.000150690 7 6 0.014527792 -0.005842417 0.006193454 8 1 0.001890022 -0.000575693 0.000881891 9 1 0.000196507 -0.000413387 -0.000133411 10 6 0.001284302 -0.001149762 0.000186546 11 1 0.000020067 0.000172659 -0.000224199 12 6 0.001285139 0.001148447 0.000186930 13 1 0.000020079 -0.000172703 -0.000224206 14 6 0.014531902 0.005832167 0.006195935 15 1 0.001890249 0.000574294 0.000881997 16 1 0.000196967 0.000413388 -0.000133235 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670000 RMS 0.005051298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252618 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82851 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624405 0.667383 -0.305739 2 1 0 -2.012627 1.260276 0.511592 3 1 0 -1.318297 1.255069 -1.161726 4 6 0 -1.625082 -0.666309 -0.305187 5 1 0 -2.013790 -1.258129 0.512687 6 1 0 -1.319670 -1.255014 -1.160724 7 6 0 0.484911 -1.460672 0.563880 8 1 0 0.368987 -2.530365 0.472377 9 1 0 0.001978 -1.050733 1.443376 10 6 0 1.236256 -0.730022 -0.274564 11 1 0 1.803915 -1.203939 -1.077512 12 6 0 1.236718 0.729317 -0.274394 13 1 0 1.804746 1.203065 -1.077180 14 6 0 0.485755 1.460246 0.564151 15 1 0 0.370522 2.530035 0.472885 16 1 0 0.002472 1.050409 1.443502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081790 0.000000 3 H 1.082492 1.811661 0.000000 4 C 1.333693 2.128157 2.125905 0.000000 5 H 2.128154 2.518406 3.098957 1.081787 0.000000 6 H 2.125905 3.098954 2.510084 1.082494 1.811662 7 C 3.119947 3.693777 3.688431 2.416270 2.507419 8 H 3.847684 4.476895 4.454967 2.838242 2.701451 9 H 2.942185 3.204313 3.721076 2.419210 2.229914 10 C 3.183880 3.890317 3.354607 2.862211 3.385478 11 H 3.981313 4.812858 3.975176 3.555777 4.136005 12 C 2.861965 3.384958 2.755336 3.184120 3.890404 13 H 3.555440 4.135192 3.124621 3.981740 4.813146 14 C 2.416220 2.506923 2.505066 3.119875 3.693229 15 H 2.838215 2.700590 2.673874 3.847655 4.476239 16 H 2.419356 2.230050 2.928059 2.941762 3.203292 6 7 8 9 10 6 H 0.000000 7 C 2.504609 0.000000 8 H 2.673033 1.079840 0.000000 9 H 2.927426 1.083876 1.807442 0.000000 10 C 2.755659 1.342147 2.133381 2.139537 0.000000 11 H 3.125110 2.121285 2.494109 3.102470 1.091585 12 C 3.355334 2.462513 3.454874 2.764760 1.459339 13 H 3.976318 3.395665 4.289643 3.831812 2.168916 14 C 3.688820 2.920919 3.993374 2.704089 2.462513 15 H 4.455561 3.993383 5.060401 3.728214 3.454873 16 H 3.720890 2.704073 3.728185 2.101143 2.764762 11 12 13 14 15 11 H 0.000000 12 C 2.168914 0.000000 13 H 2.407004 1.091585 0.000000 14 C 3.395657 1.342149 2.121285 0.000000 15 H 4.289628 2.133379 2.494103 1.079841 0.000000 16 H 3.831813 2.139540 3.102473 1.083876 1.807443 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): 4.1978697 3.4583268 2.2575186 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 141.9561567412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000445 0.000000 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) = 0.916148632368E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=2.74D-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=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015315615 -0.000451763 -0.005876560 2 1 -0.000731296 0.000046953 -0.000320482 3 1 -0.000660421 0.000037575 -0.000185800 4 6 -0.015312980 0.000462758 -0.005874860 5 1 -0.000732208 -0.000046386 -0.000320728 6 1 -0.000659222 -0.000037076 -0.000185194 7 6 0.013211575 -0.005133339 0.005586201 8 1 0.001846209 -0.000512389 0.000826509 9 1 0.000275214 -0.000431302 -0.000050756 10 6 0.001321220 -0.000843759 0.000195626 11 1 0.000049281 0.000153840 -0.000177111 12 6 0.001321826 0.000842552 0.000195859 13 1 0.000049272 -0.000153898 -0.000177132 14 6 0.013215086 0.005123995 0.005588356 15 1 0.001846425 0.000511038 0.000826666 16 1 0.000275633 0.000431201 -0.000050594 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315615 RMS 0.004608222 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 = 0.002727411 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08981 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642485 0.666804 -0.312636 2 1 0 -2.023520 1.260973 0.506943 3 1 0 -1.328013 1.255674 -1.164612 4 6 0 -1.643158 -0.665717 -0.312081 5 1 0 -2.024696 -1.258817 0.508034 6 1 0 -1.329370 -1.255612 -1.163603 7 6 0 0.500446 -1.466569 0.570390 8 1 0 0.395339 -2.537703 0.483926 9 1 0 0.006113 -1.056867 1.443268 10 6 0 1.237891 -0.730946 -0.274306 11 1 0 1.804814 -1.201845 -1.079921 12 6 0 1.238354 0.730240 -0.274136 13 1 0 1.805645 1.200970 -1.079590 14 6 0 0.501294 1.466132 0.570664 15 1 0 0.396878 2.537353 0.484438 16 1 0 0.006613 1.056541 1.443396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081635 0.000000 3 H 1.082370 1.810485 0.000000 4 C 1.332521 2.127818 2.125528 0.000000 5 H 2.127815 2.519790 3.099319 1.081632 0.000000 6 H 2.125528 3.099317 2.511287 1.082372 1.810486 7 C 3.150105 3.716707 3.710001 2.452582 2.534441 8 H 3.880219 4.503481 4.480774 2.879832 2.737280 9 H 2.961775 3.220015 3.732128 2.440152 2.244912 10 C 3.201833 3.900627 3.364992 2.882035 3.396348 11 H 3.995553 4.820762 3.982610 3.572887 4.146081 12 C 2.881794 3.395819 2.766816 3.202069 3.900722 13 H 3.572555 4.145262 3.135289 3.995977 4.821059 14 C 2.452536 2.533938 2.530186 3.150031 3.716167 15 H 2.879806 2.736418 2.708748 3.880187 4.502830 16 H 2.440300 2.245034 2.936424 2.961354 3.219006 6 7 8 9 10 6 H 0.000000 7 C 2.529716 0.000000 8 H 2.707902 1.079746 0.000000 9 H 2.935777 1.083575 1.806850 0.000000 10 C 2.767120 1.341073 2.132881 2.138589 0.000000 11 H 3.135762 2.120137 2.493342 3.102068 1.091862 12 C 3.365704 2.466516 3.459014 2.767968 1.461186 13 H 3.983739 3.397314 4.290830 3.834183 2.168669 14 C 3.710378 2.932701 4.006175 2.715174 2.466516 15 H 4.481356 4.006183 5.075056 3.740384 3.459013 16 H 3.731936 2.715160 3.740358 2.113409 2.767970 11 12 13 14 15 11 H 0.000000 12 C 2.168667 0.000000 13 H 2.402815 1.091862 0.000000 14 C 3.397307 1.341075 2.120137 0.000000 15 H 4.290816 2.132879 2.493337 1.079746 0.000000 16 H 3.834183 2.138592 3.102069 1.083575 1.806851 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): 4.1726250 3.4028460 2.2305792 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 141.6195049836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000439 0.000000 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) = 0.891757273124E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-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 -0.013942299 -0.000308605 -0.005295291 2 1 -0.000766095 0.000037387 -0.000321963 3 1 -0.000681969 0.000028606 -0.000203046 4 6 -0.013940337 0.000318590 -0.005293816 5 1 -0.000766860 -0.000036775 -0.000322123 6 1 -0.000681010 -0.000028131 -0.000202507 7 6 0.011907721 -0.004438813 0.004977206 8 1 0.001749778 -0.000441098 0.000753825 9 1 0.000323514 -0.000426783 0.000009350 10 6 0.001339326 -0.000615269 0.000217943 11 1 0.000066983 0.000136094 -0.000140089 12 6 0.001339769 0.000614151 0.000218073 13 1 0.000066962 -0.000136158 -0.000140117 14 6 0.011910661 0.004430365 0.004979052 15 1 0.001749969 0.000439828 0.000754007 16 1 0.000323888 0.000426612 0.000009494 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942299 RMS 0.004165033 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 = 0.002442613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35112 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660582 0.666353 -0.319463 2 1 0 -2.035838 1.261564 0.501841 3 1 0 -1.338865 1.256179 -1.167933 4 6 0 -1.661253 -0.665254 -0.318907 5 1 0 -2.037025 -1.259398 0.502930 6 1 0 -1.340207 -1.256110 -1.166916 7 6 0 0.515830 -1.472153 0.576773 8 1 0 0.422540 -2.544723 0.495421 9 1 0 0.011322 -1.063452 1.443912 10 6 0 1.239724 -0.731681 -0.273998 11 1 0 1.806017 -1.199805 -1.082045 12 6 0 1.240187 0.730973 -0.273828 13 1 0 1.806848 1.198930 -1.081715 14 6 0 0.516682 1.471705 0.577049 15 1 0 0.424082 2.544354 0.495935 16 1 0 0.011827 1.063123 1.444042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081496 0.000000 3 H 1.082265 1.809405 0.000000 4 C 1.331607 2.127573 2.125249 0.000000 5 H 2.127571 2.520962 3.099571 1.081493 0.000000 6 H 2.125248 3.099570 2.512289 1.082266 1.809406 7 C 3.180128 3.740299 3.731982 2.488578 2.562770 8 H 3.913368 4.531168 4.507344 2.921939 2.775172 9 H 2.982781 3.237910 3.745054 2.462438 2.262646 10 C 3.219990 3.912066 3.376363 2.902085 3.408693 11 H 4.010160 4.829791 3.991180 3.590276 4.157483 12 C 2.901847 3.408157 2.779707 3.220223 3.912167 13 H 3.589949 4.156658 3.147415 4.010583 4.830096 14 C 2.488534 2.562260 2.556260 3.180052 3.739765 15 H 2.921914 2.774309 2.745147 3.913332 4.530521 16 H 2.462585 2.262754 2.946871 2.982360 3.236911 6 7 8 9 10 6 H 0.000000 7 C 2.555778 0.000000 8 H 2.744297 1.079689 0.000000 9 H 2.946213 1.083279 1.806349 0.000000 10 C 2.779995 1.340198 2.132350 2.137816 0.000000 11 H 3.147872 2.119064 2.492230 3.101609 1.092139 12 C 3.377061 2.470218 3.462727 2.771408 1.462654 13 H 3.992297 3.398822 4.291690 3.836805 2.168246 14 C 3.732349 2.943858 4.018361 2.726511 2.470219 15 H 4.507917 4.018368 5.089077 3.753038 3.462726 16 H 3.744855 2.726499 3.753015 2.126575 2.771409 11 12 13 14 15 11 H 0.000000 12 C 2.168245 0.000000 13 H 2.398735 1.092139 0.000000 14 C 3.398816 1.340200 2.119064 0.000000 15 H 4.291677 2.132349 2.492225 1.079689 0.000000 16 H 3.836805 2.137818 3.101610 1.083279 1.806351 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): 4.1486994 3.3476528 2.2038255 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 141.2815238835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000425 0.000000 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) = 0.869650976704E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-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 -0.012602565 -0.000210955 -0.004731119 2 1 -0.000770334 0.000029050 -0.000312193 3 1 -0.000674862 0.000021337 -0.000207438 4 6 -0.012601142 0.000219966 -0.004729833 5 1 -0.000770971 -0.000028423 -0.000312291 6 1 -0.000674099 -0.000020892 -0.000206965 7 6 0.010652372 -0.003784580 0.004392489 8 1 0.001616603 -0.000368532 0.000672186 9 1 0.000350459 -0.000405452 0.000051967 10 6 0.001349953 -0.000447060 0.000244085 11 1 0.000075997 0.000119394 -0.000111767 12 6 0.001350282 0.000446009 0.000244151 13 1 0.000075971 -0.000119459 -0.000111796 14 6 0.010654787 0.003776997 0.004394057 15 1 0.001616763 0.000367364 0.000672371 16 1 0.000350787 0.000405236 0.000052096 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602565 RMS 0.003736756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61243 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678731 0.665998 -0.326225 2 1 0 -2.049415 1.262058 0.496377 3 1 0 -1.350647 1.256600 -1.171596 4 6 0 -1.679401 -0.664885 -0.325667 5 1 0 -2.050612 -1.259881 0.497465 6 1 0 -1.351977 -1.256523 -1.170571 7 6 0 0.531084 -1.477411 0.583027 8 1 0 0.450183 -2.551330 0.506716 9 1 0 0.017507 -1.070310 1.445223 10 6 0 1.241784 -0.732266 -0.273625 11 1 0 1.807457 -1.197823 -1.083959 12 6 0 1.242248 0.731557 -0.273454 13 1 0 1.808287 1.196946 -1.083629 14 6 0 0.531938 1.476953 0.583305 15 1 0 0.451727 2.550940 0.507233 16 1 0 0.018018 1.069977 1.445355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.082175 1.808436 0.000000 4 C 1.330883 2.127388 2.125036 0.000000 5 H 2.127385 2.521940 3.099740 1.081371 0.000000 6 H 2.125036 3.099740 2.513123 1.082176 1.808437 7 C 3.210019 3.764462 3.754254 2.524314 2.592256 8 H 3.946804 4.559608 4.534318 2.964230 2.814587 9 H 3.004999 3.257670 3.759534 2.485944 2.282827 10 C 3.238413 3.924567 3.388604 2.922426 3.422401 11 H 4.025108 4.839828 4.000686 3.607936 4.170065 12 C 2.922192 3.421858 2.793820 3.238643 3.924675 13 H 3.607612 4.169235 3.160722 4.025530 4.840140 14 C 2.524273 2.591740 2.583091 3.209941 3.763933 15 H 2.964206 2.813725 2.782506 3.946766 4.558965 16 H 2.486091 2.282922 2.959139 3.004579 3.256680 6 7 8 9 10 6 H 0.000000 7 C 2.582598 0.000000 8 H 2.781653 1.079662 0.000000 9 H 2.958469 1.082993 1.805941 0.000000 10 C 2.794093 1.339473 2.131797 2.137186 0.000000 11 H 3.161166 2.118051 2.490867 3.101119 1.092415 12 C 3.389290 2.473632 3.466032 2.774990 1.463824 13 H 4.001792 3.400173 4.292227 3.839588 2.167693 14 C 3.754612 2.954364 4.029840 2.737899 2.473633 15 H 4.534882 4.029846 5.102271 3.765877 3.466032 16 H 3.759329 2.737888 3.765856 2.140287 2.774991 11 12 13 14 15 11 H 0.000000 12 C 2.167691 0.000000 13 H 2.394769 1.092415 0.000000 14 C 3.400168 1.339474 2.118051 0.000000 15 H 4.292216 2.131795 2.490863 1.079662 0.000000 16 H 3.839588 2.137188 3.101120 1.082993 1.805943 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): 4.1261652 3.2927869 2.1772768 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 140.9435954730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000403 0.000000 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) = 0.849781702258E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-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=1.55D-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 -0.011325078 -0.000143647 -0.004195926 2 1 -0.000753062 0.000021973 -0.000295233 3 1 -0.000648380 0.000015597 -0.000202684 4 6 -0.011324081 0.000151735 -0.004194793 5 1 -0.000753589 -0.000021353 -0.000295286 6 1 -0.000647781 -0.000015186 -0.000202272 7 6 0.009464231 -0.003181538 0.003844918 8 1 0.001460340 -0.000299345 0.000587665 9 1 0.000362882 -0.000372241 0.000081662 10 6 0.001358367 -0.000324547 0.000268520 11 1 0.000078879 0.000103623 -0.000090476 12 6 0.001358614 0.000323545 0.000268553 13 1 0.000078853 -0.000103684 -0.000090505 14 6 0.009466176 0.003174777 0.003846244 15 1 0.001460465 0.000298293 0.000587839 16 1 0.000363164 0.000371998 0.000081775 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325078 RMS 0.003331396 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 = 0.002320946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87375 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696969 0.665714 -0.332924 2 1 0 -2.064130 1.262463 0.490618 3 1 0 -1.363203 1.256950 -1.175524 4 6 0 -1.697637 -0.664588 -0.332364 5 1 0 -2.065337 -1.260274 0.491704 6 1 0 -1.364522 -1.256866 -1.174492 7 6 0 0.546218 -1.482327 0.589153 8 1 0 0.477885 -2.557448 0.517689 9 1 0 0.024625 -1.077270 1.447146 10 6 0 1.244115 -0.732733 -0.273175 11 1 0 1.809084 -1.195905 -1.085727 12 6 0 1.244579 0.732023 -0.273005 13 1 0 1.809914 1.195027 -1.085397 14 6 0 0.547076 1.481858 0.589434 15 1 0 0.479432 2.557038 0.518210 16 1 0 0.025140 1.076932 1.447281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081267 0.000000 3 H 1.082098 1.807583 0.000000 4 C 1.330302 2.127238 2.124871 0.000000 5 H 2.127236 2.522737 3.099848 1.081265 0.000000 6 H 2.124870 3.099849 2.513817 1.082099 1.807585 7 C 3.239783 3.789129 3.776720 2.559840 2.622789 8 H 3.980239 4.588495 4.561382 3.006394 2.855051 9 H 3.028288 3.279054 3.775321 2.510608 2.305277 10 C 3.257177 3.938105 3.401644 2.943136 3.437413 11 H 4.040389 4.850796 4.010981 3.625872 4.183726 12 C 2.942906 3.436864 2.809024 3.257404 3.938219 13 H 3.625551 4.182892 3.175000 4.040810 4.851115 14 C 2.559800 2.622269 2.610522 3.239704 3.788606 15 H 3.006370 2.854189 2.820331 3.980199 4.587856 16 H 2.510755 2.305358 2.973047 3.027869 3.278071 6 7 8 9 10 6 H 0.000000 7 C 2.610020 0.000000 8 H 2.819477 1.079658 0.000000 9 H 2.972368 1.082720 1.805619 0.000000 10 C 2.809284 1.338865 2.131234 2.136672 0.000000 11 H 3.175432 2.117095 2.489343 3.100615 1.092684 12 C 3.402318 2.476766 3.468952 2.778623 1.464756 13 H 4.012077 3.401363 4.292465 3.842443 2.167048 14 C 3.777069 2.964185 4.040535 2.749138 2.476766 15 H 4.561938 4.040540 5.114486 3.778620 3.468952 16 H 3.775112 2.749129 3.778602 2.154202 2.778624 11 12 13 14 15 11 H 0.000000 12 C 2.167046 0.000000 13 H 2.390933 1.092684 0.000000 14 C 3.401359 1.338866 2.117095 0.000000 15 H 4.292455 2.131233 2.489340 1.079658 0.000000 16 H 3.842443 2.136673 3.100616 1.082720 1.805621 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): 4.1050779 3.2382504 2.1509371 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 140.6066298333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000373 0.000000 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) = 0.832056225005E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010124790 -0.000096879 -0.003695842 2 1 -0.000721094 0.000016147 -0.000274031 3 1 -0.000609519 0.000011168 -0.000191705 4 6 -0.010124127 0.000104102 -0.003694833 5 1 -0.000721525 -0.000015549 -0.000274050 6 1 -0.000609056 -0.000010793 -0.000191351 7 6 0.008352620 -0.002633222 0.003340394 8 1 0.001292282 -0.000236523 0.000504591 9 1 0.000365330 -0.000331239 0.000101871 10 6 0.001366160 -0.000235856 0.000287905 11 1 0.000077650 0.000088686 -0.000074544 12 6 0.001366348 0.000234886 0.000287930 13 1 0.000077627 -0.000088740 -0.000074567 14 6 0.008354150 0.002627234 0.003341512 15 1 0.001292375 0.000235595 0.000504747 16 1 0.000365568 0.000330983 0.000101972 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124790 RMS 0.002953046 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 = 0.002372792 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 = 3.13506 # 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 -1.715333 0.665484 -0.339563 2 1 0 -2.079898 1.262786 0.484612 3 1 0 -1.376414 1.257244 -1.179651 4 6 0 -1.716000 -0.664346 -0.339001 5 1 0 -2.081114 -1.260584 0.485698 6 1 0 -1.377724 -1.257152 -1.178612 7 6 0 0.561238 -1.486878 0.595152 8 1 0 0.505288 -2.563020 0.528241 9 1 0 0.032667 -1.084165 1.449649 10 6 0 1.246764 -0.733106 -0.272642 11 1 0 1.810861 -1.194068 -1.087404 12 6 0 1.247228 0.732394 -0.272472 13 1 0 1.811690 1.193189 -1.087075 14 6 0 0.562098 1.486398 0.595434 15 1 0 0.506838 2.562590 0.528766 16 1 0 0.033188 1.083821 1.449785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 H 1.082032 1.806846 0.000000 4 C 1.329830 2.127110 2.124739 0.000000 5 H 2.127108 2.523370 3.099910 1.081173 0.000000 6 H 2.124739 3.099911 2.514396 1.082034 1.806847 7 C 3.269423 3.814246 3.799293 2.595190 2.654283 8 H 4.013413 4.617562 4.588258 3.048146 2.896140 9 H 3.052549 3.301879 3.792219 2.536405 2.329892 10 C 3.276362 3.952682 3.415438 2.964304 3.453706 11 H 4.056014 4.862651 4.021960 3.644099 4.198398 12 C 2.964076 3.453152 2.825233 3.276587 3.952802 13 H 3.643781 4.197559 3.190091 4.056433 4.862977 14 C 2.595151 2.653757 2.638422 3.269342 3.813728 15 H 3.048122 2.895280 2.858191 4.013371 4.616927 16 H 2.536552 2.329961 2.988476 3.052130 3.300904 6 7 8 9 10 6 H 0.000000 7 C 2.637913 0.000000 8 H 2.857337 1.079671 0.000000 9 H 2.987789 1.082464 1.805374 0.000000 10 C 2.825480 1.338351 2.130677 2.136248 0.000000 11 H 3.190513 2.116197 2.487741 3.100111 1.092945 12 C 3.416102 2.479620 3.471507 2.782219 1.465500 13 H 4.023048 3.402393 4.292439 3.845287 2.166346 14 C 3.799634 2.973275 4.050373 2.760031 2.479621 15 H 4.588806 4.050377 5.125610 3.791001 3.471507 16 H 3.792004 2.760022 3.790985 2.167986 2.782219 11 12 13 14 15 11 H 0.000000 12 C 2.166345 0.000000 13 H 2.387258 1.092945 0.000000 14 C 3.402389 1.338352 2.116197 0.000000 15 H 4.292431 2.130676 2.487738 1.079671 0.000000 16 H 3.845286 2.136249 3.100111 1.082464 1.805375 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): 4.0854916 3.1840276 2.1248053 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 140.2712694979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000335 0.000000 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) = 0.816351931136E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-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 -0.009008689 -0.000064259 -0.003233667 2 1 -0.000679419 0.000011501 -0.000250648 3 1 -0.000563369 0.000007817 -0.000176734 4 6 -0.009008287 0.000070679 -0.003232759 5 1 -0.000679767 -0.000010933 -0.000250643 6 1 -0.000563018 -0.000007479 -0.000176431 7 6 0.007321935 -0.002139861 0.002881110 8 1 0.001121612 -0.000181765 0.000426039 9 1 0.000360531 -0.000285804 0.000114914 10 6 0.001372444 -0.000171804 0.000300270 11 1 0.000073974 0.000074547 -0.000062481 12 6 0.001372588 0.000170854 0.000300301 13 1 0.000073957 -0.000074593 -0.000062497 14 6 0.007323109 0.002134598 0.002882050 15 1 0.001121675 0.000180961 0.000426174 16 1 0.000360725 0.000285544 0.000115001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008689 RMS 0.002603608 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 = 0.002441160 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39638 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733855 0.665298 -0.346139 2 1 0 -2.096656 1.263036 0.478397 3 1 0 -1.390187 1.257490 -1.183918 4 6 0 -1.734521 -0.664146 -0.345575 5 1 0 -2.097881 -1.260819 0.479483 6 1 0 -1.391488 -1.257391 -1.182872 7 6 0 0.576138 -1.491034 0.601022 8 1 0 0.532061 -2.568004 0.538291 9 1 0 0.041643 -1.090826 1.452707 10 6 0 1.249786 -0.733404 -0.272022 11 1 0 1.812768 -1.192333 -1.089033 12 6 0 1.250251 0.732689 -0.271852 13 1 0 1.813597 1.191452 -1.088704 14 6 0 0.577000 1.490543 0.601306 15 1 0 0.533612 2.567555 0.538819 16 1 0 0.042168 1.090476 1.452846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081099 0.000000 3 H 1.081977 1.806217 0.000000 4 C 1.329445 2.126994 2.124635 0.000000 5 H 2.126992 2.523856 3.099938 1.081097 0.000000 6 H 2.124634 3.099940 2.514882 1.081978 1.806219 7 C 3.298932 3.839761 3.821888 2.630387 2.686661 8 H 4.046088 4.646569 4.614699 3.089221 2.937479 9 H 3.077696 3.326000 3.810055 2.563325 2.356614 10 C 3.296054 3.968322 3.429966 2.986017 3.471283 11 H 4.072004 4.875374 4.033553 3.662645 4.214037 12 C 2.985791 3.470724 2.842392 3.296278 3.968446 13 H 3.662330 4.213195 3.205878 4.072423 4.875706 14 C 2.630349 2.686132 2.666676 3.298849 3.839248 15 H 3.089198 2.936619 2.895703 4.046045 4.645937 16 H 2.563470 2.356671 3.005338 3.077278 3.325031 6 7 8 9 10 6 H 0.000000 7 C 2.666162 0.000000 8 H 2.894849 1.079695 0.000000 9 H 3.004644 1.082228 1.805192 0.000000 10 C 2.842629 1.337913 2.130140 2.135896 0.000000 11 H 3.206290 2.115363 2.486135 3.099617 1.093193 12 C 3.430621 2.482193 3.473716 2.785685 1.466093 13 H 4.034634 3.403265 4.292198 3.848037 2.165623 14 C 3.822222 2.981578 4.059285 2.770372 2.482193 15 H 4.615241 4.059289 5.135559 3.802759 3.473715 16 H 3.809836 2.770365 3.802746 2.181302 2.785686 11 12 13 14 15 11 H 0.000000 12 C 2.165622 0.000000 13 H 2.383785 1.093193 0.000000 14 C 3.403262 1.337914 2.115363 0.000000 15 H 4.292191 2.130139 2.486132 1.079695 0.000000 16 H 3.848036 2.135897 3.099618 1.082228 1.805194 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): 4.0674673 3.1301008 2.0988815 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 139.9380347530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802527361654E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=2.21D-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=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.32D-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 -0.007979128 -0.000041529 -0.002810297 2 1 -0.000631705 0.000007909 -0.000226504 3 1 -0.000513582 0.000005314 -0.000159457 4 6 -0.007978918 0.000047207 -0.002809476 5 1 -0.000631983 -0.000007378 -0.000226478 6 1 -0.000513324 -0.000005013 -0.000159200 7 6 0.006374028 -0.001700749 0.002467253 8 1 0.000955658 -0.000135725 0.000354206 9 1 0.000349992 -0.000238716 0.000122195 10 6 0.001374865 -0.000125492 0.000304571 11 1 0.000069196 0.000061252 -0.000053025 12 6 0.001374985 0.000124560 0.000304621 13 1 0.000069182 -0.000061291 -0.000053037 14 6 0.006374891 0.001696152 0.002468038 15 1 0.000955697 0.000135041 0.000354318 16 1 0.000350147 0.000238459 0.000122271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979128 RMS 0.002283741 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 = 0.002496624 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65769 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752565 0.665146 -0.352648 2 1 0 -2.114354 1.263221 0.472005 3 1 0 -1.404444 1.257699 -1.188269 4 6 0 -1.753230 -0.663981 -0.352082 5 1 0 -2.115587 -1.260989 0.473092 6 1 0 -1.405738 -1.257592 -1.187216 7 6 0 0.590902 -1.494763 0.606760 8 1 0 0.557903 -2.572371 0.547784 9 1 0 0.051556 -1.097086 1.456298 10 6 0 1.253240 -0.733640 -0.271315 11 1 0 1.814804 -1.190725 -1.090641 12 6 0 1.253705 0.732924 -0.271145 13 1 0 1.815633 1.189844 -1.090312 14 6 0 0.591766 1.494261 0.607046 15 1 0 0.559456 2.571904 0.548316 16 1 0 0.052085 1.096728 1.456438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.081930 1.805690 0.000000 4 C 1.329127 2.126885 2.124551 0.000000 5 H 2.126882 2.524211 3.099942 1.081034 0.000000 6 H 2.124550 3.099944 2.515292 1.081931 1.805691 7 C 3.328288 3.865623 3.844422 2.665433 2.719852 8 H 4.078058 4.675304 4.640488 3.129385 2.978733 9 H 3.103642 3.351275 3.828666 2.591346 2.385385 10 C 3.316335 3.985056 3.445217 3.008361 3.490162 11 H 4.088399 4.888967 4.045722 3.681548 4.230622 12 C 3.008137 3.489600 2.860465 3.316557 3.985185 13 H 3.681235 4.229777 3.222280 4.088818 4.889305 14 C 2.665395 2.719320 2.695176 3.328204 3.865114 15 H 3.129361 2.977874 2.932535 4.078013 4.674675 16 H 2.591489 2.385432 3.023552 3.103225 3.350313 6 7 8 9 10 6 H 0.000000 7 C 2.694657 0.000000 8 H 2.931682 1.079726 0.000000 9 H 3.022852 1.082015 1.805063 0.000000 10 C 2.860693 1.337540 2.129636 2.135599 0.000000 11 H 3.222684 2.114602 2.484589 3.099147 1.093424 12 C 3.445864 2.484474 3.475595 2.788934 1.466564 13 H 4.046797 3.403988 4.291796 3.850616 2.164910 14 C 3.844749 2.989024 4.067205 2.779953 2.484474 15 H 4.641024 4.067208 5.144276 3.813645 3.475595 16 H 3.828444 2.779946 3.813633 2.193814 2.788934 11 12 13 14 15 11 H 0.000000 12 C 2.164909 0.000000 13 H 2.380570 1.093424 0.000000 14 C 3.403985 1.337541 2.114603 0.000000 15 H 4.291790 2.129635 2.484587 1.079726 0.000000 16 H 3.850615 2.135600 3.099147 1.082015 1.805064 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): 4.0510737 3.0764617 2.0731707 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 139.6074216513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.790429679273E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007035777 -0.000025782 -0.002425561 2 1 -0.000580701 0.000005213 -0.000202572 3 1 -0.000462769 0.000003461 -0.000141139 4 6 -0.007035707 0.000030780 -0.002424810 5 1 -0.000580919 -0.000004722 -0.000202535 6 1 -0.000462587 -0.000003196 -0.000140921 7 6 0.005509467 -0.001315208 0.002097863 8 1 0.000800081 -0.000098280 0.000290539 9 1 0.000334534 -0.000192329 0.000124524 10 6 0.001370347 -0.000091844 0.000300550 11 1 0.000064386 0.000048929 -0.000045142 12 6 0.001370439 0.000090925 0.000300614 13 1 0.000064378 -0.000048961 -0.000045148 14 6 0.005510075 0.001311227 0.002098518 15 1 0.000800102 0.000097706 0.000290631 16 1 0.000334651 0.000192080 0.000124589 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035777 RMS 0.001993372 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 = 0.002521040 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91900 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771482 0.665021 -0.359080 2 1 0 -2.132946 1.263350 0.465466 3 1 0 -1.419117 1.257878 -1.192653 4 6 0 -1.772148 -0.663843 -0.358512 5 1 0 -2.134186 -1.261103 0.466554 6 1 0 -1.420407 -1.257762 -1.191594 7 6 0 0.605507 -1.498026 0.612359 8 1 0 0.582561 -2.576106 0.556694 9 1 0 0.062384 -1.102780 1.460383 10 6 0 1.257181 -0.733829 -0.270525 11 1 0 1.816992 -1.189276 -1.092238 12 6 0 1.257646 0.733109 -0.270354 13 1 0 1.817821 1.188394 -1.091910 14 6 0 0.606373 1.497514 0.612647 15 1 0 0.584115 2.575621 0.557228 16 1 0 0.062916 1.102414 1.460525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080985 0.000000 3 H 1.081890 1.805253 0.000000 4 C 1.328864 2.126779 2.124484 0.000000 5 H 2.126777 2.524454 3.099928 1.080984 0.000000 6 H 2.124483 3.099930 2.515641 1.081890 1.805255 7 C 3.357461 3.891774 3.866805 2.700314 2.753781 8 H 4.109144 4.703586 4.665443 3.168439 3.019614 9 H 3.130277 3.377560 3.847877 2.620411 2.416129 10 C 3.337277 4.002920 3.461183 3.031414 3.510366 11 H 4.105251 4.903451 4.058454 3.700859 4.248152 12 C 3.031192 3.509800 2.879423 3.337498 4.003053 13 H 3.700548 4.247305 3.239251 4.105670 4.903794 14 C 2.700276 2.753246 2.723811 3.357376 3.891269 15 H 3.168414 3.018757 2.968412 4.109097 4.702960 16 H 2.620552 2.416166 3.043016 3.129859 3.376603 6 7 8 9 10 6 H 0.000000 7 C 2.723289 0.000000 8 H 2.967561 1.079760 0.000000 9 H 3.042313 1.081825 1.804972 0.000000 10 C 2.879644 1.337221 2.129175 2.135346 0.000000 11 H 3.239647 2.113924 2.483162 3.098710 1.093633 12 C 3.461823 2.486450 3.477161 2.791879 1.466938 13 H 4.059524 3.404569 4.291295 3.852951 2.164239 14 C 3.867127 2.995540 4.074073 2.788568 2.486450 15 H 4.665974 4.074076 5.151727 3.823418 3.477161 16 H 3.847650 2.788562 3.823408 2.205195 2.791879 11 12 13 14 15 11 H 0.000000 12 C 2.164238 0.000000 13 H 2.377670 1.093633 0.000000 14 C 3.404566 1.337222 2.113924 0.000000 15 H 4.291290 2.129175 2.483160 1.079760 0.000000 16 H 3.852950 2.135347 3.098710 1.081825 1.804974 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): 4.0363826 3.0231211 2.0476848 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 139.2799565642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.779900418316E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-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=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-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 -0.006176787 -0.000014986 -0.002078661 2 1 -0.000528532 0.000003244 -0.000179548 3 1 -0.000412769 0.000002088 -0.000122711 4 6 -0.006176825 0.000019364 -0.002077982 5 1 -0.000528702 -0.000002794 -0.000179499 6 1 -0.000412643 -0.000001857 -0.000122527 7 6 0.004728022 -0.000982846 0.001771173 8 1 0.000659003 -0.000068743 0.000235810 9 1 0.000314713 -0.000148651 0.000122419 10 6 0.001355790 -0.000067203 0.000288749 11 1 0.000060321 0.000037758 -0.000038062 12 6 0.001355861 0.000066304 0.000288825 13 1 0.000060318 -0.000037785 -0.000038062 14 6 0.004728424 0.000979422 0.001771718 15 1 0.000659011 0.000068271 0.000235885 16 1 0.000314797 0.000148415 0.000122473 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176825 RMS 0.001731928 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 = 0.002508389 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18031 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790619 0.664919 -0.365421 2 1 0 -2.152391 1.263433 0.458804 3 1 0 -1.434144 1.258032 -1.197018 4 6 0 -1.791285 -0.663726 -0.364851 5 1 0 -2.153637 -1.261169 0.459894 6 1 0 -1.435429 -1.257908 -1.195952 7 6 0 0.619923 -1.500791 0.617811 8 1 0 0.605842 -2.579201 0.565024 9 1 0 0.074070 -1.107759 1.464899 10 6 0 1.261659 -0.733977 -0.269659 11 1 0 1.819384 -1.188014 -1.093814 12 6 0 1.262125 0.733255 -0.269488 13 1 0 1.820212 1.187131 -1.093485 14 6 0 0.620790 1.500268 0.618100 15 1 0 0.607396 2.578699 0.565561 16 1 0 0.074605 1.107384 1.465043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080946 0.000000 3 H 1.081856 1.804897 0.000000 4 C 1.328645 2.126676 2.124431 0.000000 5 H 2.126673 2.524602 3.099903 1.080945 0.000000 6 H 2.124431 3.099905 2.515941 1.081857 1.804899 7 C 3.386407 3.918155 3.888946 2.735000 2.788367 8 H 4.139211 4.731275 4.689423 3.206233 3.059899 9 H 3.157455 3.404689 3.867490 2.650415 2.448723 10 C 3.358941 4.021945 3.477852 3.055236 3.531915 11 H 4.122625 4.918862 4.071760 3.720644 4.266644 12 C 3.055015 3.531347 2.899236 3.359161 4.022083 13 H 3.720335 4.265794 3.256775 4.123044 4.919211 14 C 2.734962 2.787830 2.752469 3.386321 3.917653 15 H 3.206207 3.059044 3.003121 4.139162 4.730651 16 H 2.650554 2.448750 3.063591 3.157038 3.403738 6 7 8 9 10 6 H 0.000000 7 C 2.751944 0.000000 8 H 3.002272 1.079793 0.000000 9 H 3.062884 1.081660 1.804910 0.000000 10 C 2.899449 1.336948 2.128765 2.135128 0.000000 11 H 3.257165 2.113337 2.481900 3.098318 1.093818 12 C 3.478486 2.488108 3.478431 2.794442 1.467233 13 H 4.072826 3.405018 4.290758 3.854979 2.163638 14 C 3.889262 3.001060 4.079842 2.796029 2.488109 15 H 4.689949 4.079844 5.157901 3.831869 3.478431 16 H 3.867261 2.796024 3.831861 2.215143 2.794441 11 12 13 14 15 11 H 0.000000 12 C 2.163637 0.000000 13 H 2.375145 1.093818 0.000000 14 C 3.405017 1.336949 2.113337 0.000000 15 H 4.290754 2.128765 2.481899 1.079793 0.000000 16 H 3.854978 2.135128 3.098318 1.081660 1.804911 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): 4.0234596 2.9701143 2.0224415 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 138.9562081708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.770780323663E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.005399464 -0.000007674 -0.001768420 2 1 -0.000476873 0.000001835 -0.000157923 3 1 -0.000364831 0.000001063 -0.000104838 4 6 -0.005399568 0.000011490 -0.001767803 5 1 -0.000477005 -0.000001428 -0.000157870 6 1 -0.000364750 -0.000000863 -0.000104683 7 6 0.004028757 -0.000703305 0.001484750 8 1 0.000535033 -0.000046091 0.000190096 9 1 0.000291117 -0.000109346 0.000116374 10 6 0.001328703 -0.000048987 0.000270526 11 1 0.000057462 0.000027936 -0.000031300 12 6 0.001328760 0.000048116 0.000270613 13 1 0.000057465 -0.000027959 -0.000031296 14 6 0.004028993 0.000700378 0.001485201 15 1 0.000535032 0.000045708 0.000190157 16 1 0.000291170 0.000109127 0.000116416 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399568 RMS 0.001498444 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 = 0.002463786 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44161 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809978 0.664834 -0.371652 2 1 0 -2.172649 1.263477 0.452047 3 1 0 -1.449456 1.258166 -1.201310 4 6 0 -1.810644 -0.663628 -0.371080 5 1 0 -2.173900 -1.261196 0.453139 6 1 0 -1.450738 -1.258034 -1.200237 7 6 0 0.634113 -1.503033 0.623101 8 1 0 0.627624 -2.581666 0.572808 9 1 0 0.086505 -1.111901 1.469757 10 6 0 1.266716 -0.734095 -0.268726 11 1 0 1.822058 -1.186963 -1.095335 12 6 0 1.267181 0.733369 -0.268555 13 1 0 1.822887 1.186079 -1.095006 14 6 0 0.634981 1.502500 0.623392 15 1 0 0.629179 2.581149 0.573348 16 1 0 0.087042 1.111517 1.469903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080918 0.000000 3 H 1.081828 1.804612 0.000000 4 C 1.328462 2.126575 2.124389 0.000000 5 H 2.126573 2.524674 3.099872 1.080916 0.000000 6 H 2.124389 3.099874 2.516201 1.081828 1.804613 7 C 3.415079 3.944712 3.910749 2.769447 2.823529 8 H 4.168174 4.758281 4.712332 3.242676 3.099436 9 H 3.184999 3.432482 3.887286 2.681195 2.482989 10 C 3.381366 4.042157 3.495198 3.079868 3.554823 11 H 4.140598 4.935254 4.085669 3.740982 4.286136 12 C 3.079648 3.554252 2.919857 3.381585 4.042298 13 H 3.740674 4.285285 3.274863 4.141018 4.935607 14 C 2.769408 2.822990 2.781027 3.414992 3.944213 15 H 3.242649 3.098582 3.036514 4.168124 4.757659 16 H 2.681330 2.483007 3.085078 3.184583 3.431535 6 7 8 9 10 6 H 0.000000 7 C 2.780502 0.000000 8 H 3.035668 1.079825 0.000000 9 H 3.084370 1.081520 1.804864 0.000000 10 C 2.920065 1.336715 2.128413 2.134938 0.000000 11 H 3.275248 2.112850 2.480841 3.097979 1.093973 12 C 3.495827 2.489442 3.479423 2.796560 1.467464 13 H 4.086733 3.405349 4.290241 3.856650 2.163130 14 C 3.911061 3.005534 4.084487 2.802188 2.489442 15 H 4.712854 4.084488 5.162816 3.838836 3.479423 16 H 3.887054 2.802184 3.838829 2.223419 2.796559 11 12 13 14 15 11 H 0.000000 12 C 2.163130 0.000000 13 H 2.373043 1.093973 0.000000 14 C 3.405347 1.336716 2.112850 0.000000 15 H 4.290237 2.128412 2.480840 1.079825 0.000000 16 H 3.856649 2.134938 3.097979 1.081520 1.804866 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): 4.0123491 2.9175034 1.9974608 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 138.6367563941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.762913638698E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-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=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 -0.004700521 -0.000002782 -0.001493351 2 1 -0.000427048 0.000000838 -0.000138053 3 1 -0.000319750 0.000000277 -0.000087949 4 6 -0.004700667 0.000006092 -0.001492791 5 1 -0.000427149 -0.000000473 -0.000137998 6 1 -0.000319703 -0.000000106 -0.000087819 7 6 0.003409819 -0.000475749 0.001235549 8 1 0.000429304 -0.000029175 0.000152817 9 1 0.000264521 -0.000075676 0.000107031 10 6 0.001287739 -0.000035408 0.000247963 11 1 0.000055942 0.000019626 -0.000024656 12 6 0.001287787 0.000034571 0.000248057 13 1 0.000055949 -0.000019647 -0.000024649 14 6 0.003409928 0.000473270 0.001235918 15 1 0.000429297 0.000028866 0.000152867 16 1 0.000264551 0.000075475 0.000107064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700667 RMS 0.001291584 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 = 0.002400656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70291 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829550 0.664764 -0.377751 2 1 0 -2.193686 1.263491 0.445214 3 1 0 -1.464980 1.258283 -1.205474 4 6 0 -1.830216 -0.663544 -0.377178 5 1 0 -2.194943 -1.261192 0.446309 6 1 0 -1.466260 -1.258144 -1.204395 7 6 0 0.648043 -1.504747 0.628212 8 1 0 0.647869 -2.583527 0.580098 9 1 0 0.099532 -1.115133 1.474835 10 6 0 1.272377 -0.734186 -0.267736 11 1 0 1.825119 -1.186139 -1.096752 12 6 0 1.272843 0.733457 -0.267564 13 1 0 1.825949 1.185254 -1.096422 14 6 0 0.648911 1.504204 0.628504 15 1 0 0.649424 2.582995 0.580641 16 1 0 0.100070 1.114739 1.474983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081804 1.804386 0.000000 4 C 1.328309 2.126477 2.124357 0.000000 5 H 2.126475 2.524684 3.099837 1.080897 0.000000 6 H 2.124357 3.099839 2.516428 1.081805 1.804387 7 C 3.443429 3.971405 3.932125 2.803605 2.859193 8 H 4.196007 4.784577 4.734121 3.277746 3.138161 9 H 3.212704 3.460755 3.907027 2.712529 2.518694 10 C 3.404573 4.063571 3.513177 3.105327 3.579093 11 H 4.159256 4.952691 4.100216 3.761964 4.306689 12 C 3.105108 3.578521 2.941223 3.404791 4.063715 13 H 3.761657 4.305836 3.293545 4.159677 4.953049 14 C 2.803565 2.858653 2.809357 3.443341 3.970909 15 H 3.277718 3.137309 3.068513 4.195956 4.783957 16 H 2.712662 2.518704 3.107223 3.212288 3.459813 6 7 8 9 10 6 H 0.000000 7 C 2.808832 0.000000 8 H 3.067670 1.079852 0.000000 9 H 3.106514 1.081404 1.804829 0.000000 10 C 2.941427 1.336517 2.128119 2.134769 0.000000 11 H 3.293926 2.112467 2.480007 3.097701 1.094099 12 C 3.513802 2.490451 3.480159 2.798196 1.467644 13 H 4.101278 3.405573 4.289790 3.857935 2.162733 14 C 3.932433 3.008950 4.088017 2.806959 2.490451 15 H 4.734640 4.088018 5.166521 3.844231 3.480158 16 H 3.906792 2.806956 3.844226 2.229872 2.798195 11 12 13 14 15 11 H 0.000000 12 C 2.162732 0.000000 13 H 2.371393 1.094099 0.000000 14 C 3.405571 1.336517 2.112467 0.000000 15 H 4.289787 2.128119 2.480006 1.079852 0.000000 16 H 3.857934 2.134769 3.097701 1.081404 1.804830 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): 4.0030579 2.8653736 1.9727595 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 138.3221253550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.756151847556E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-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 -0.004076179 0.000000476 -0.001251651 2 1 -0.000380069 0.000000124 -0.000120177 3 1 -0.000277963 -0.000000352 -0.000072277 4 6 -0.004076343 0.000002382 -0.001251145 5 1 -0.000380146 0.000000203 -0.000120122 6 1 -0.000277939 0.000000498 -0.000072167 7 6 0.002868156 -0.000298299 0.001020041 8 1 0.000341586 -0.000016903 0.000122862 9 1 0.000235935 -0.000048403 0.000095249 10 6 0.001232999 -0.000025222 0.000223549 11 1 0.000055606 0.000012919 -0.000018168 12 6 0.001233043 0.000024430 0.000223647 13 1 0.000055616 -0.000012941 -0.000018159 14 6 0.002868174 0.000296209 0.001020342 15 1 0.000341577 0.000016656 0.000122903 16 1 0.000235946 0.000048223 0.000095273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076343 RMS 0.001109664 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 = 0.002334772 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96421 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849321 0.664706 -0.383695 2 1 0 -2.215484 1.263482 0.438321 3 1 0 -1.480628 1.258386 -1.209448 4 6 0 -1.849989 -0.663473 -0.383118 5 1 0 -2.216746 -1.261165 0.439419 6 1 0 -1.481906 -1.258239 -1.208363 7 6 0 0.661681 -1.505950 0.633118 8 1 0 0.666618 -2.584827 0.586947 9 1 0 0.112954 -1.117443 1.479992 10 6 0 1.278655 -0.734258 -0.266693 11 1 0 1.828690 -1.185542 -1.097995 12 6 0 1.279121 0.733525 -0.266521 13 1 0 1.829521 1.184655 -1.097665 14 6 0 0.662548 1.505397 0.633412 15 1 0 0.668172 2.584281 0.587492 16 1 0 0.113492 1.117039 1.480141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804212 0.000000 4 C 1.328179 2.126383 2.124333 0.000000 5 H 2.126381 2.524648 3.099802 1.080886 0.000000 6 H 2.124333 3.099804 2.516626 1.081786 1.804213 7 C 3.471424 3.998222 3.952985 2.837426 2.895303 8 H 4.222743 4.810206 4.754785 3.311485 3.176103 9 H 3.240356 3.489342 3.926469 2.744160 2.555572 10 C 3.428560 4.086198 3.531722 3.131609 3.604727 11 H 4.178686 4.971251 4.115434 3.783687 4.328385 12 C 3.131392 3.604153 2.963242 3.428778 4.086346 13 H 3.783382 4.327531 3.312856 4.179108 4.971613 14 C 2.837385 2.894763 2.837314 3.471336 3.997729 15 H 3.311457 3.175253 3.099086 4.222691 4.809587 16 H 2.744289 2.555575 3.129710 3.239940 3.488404 6 7 8 9 10 6 H 0.000000 7 C 2.836790 0.000000 8 H 3.098246 1.079875 0.000000 9 H 3.129002 1.081311 1.804796 0.000000 10 C 2.963443 1.336348 2.127886 2.134620 0.000000 11 H 3.313233 2.112185 2.479403 3.097484 1.094193 12 C 3.532344 2.491151 3.480664 2.799346 1.467783 13 H 4.116495 3.405704 4.289436 3.858831 2.162451 14 C 3.953290 3.011347 4.090490 2.810346 2.491151 15 H 4.755301 4.090491 5.169108 3.848063 3.480664 16 H 3.926231 2.810343 3.848058 2.234482 2.799345 11 12 13 14 15 11 H 0.000000 12 C 2.162451 0.000000 13 H 2.370198 1.094193 0.000000 14 C 3.405703 1.336349 2.112186 0.000000 15 H 4.289433 2.127885 2.479403 1.079875 0.000000 16 H 3.858830 2.134620 3.097484 1.081311 1.804797 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): 3.9955402 2.8138262 1.9483443 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 138.0126990661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.750356661461E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=2.06D-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=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003522128 0.000002681 -0.001041177 2 1 -0.000336650 -0.000000423 -0.000104445 3 1 -0.000239638 -0.000000899 -0.000057889 4 6 -0.003522302 -0.000000223 -0.001040723 5 1 -0.000336709 0.000000712 -0.000104392 6 1 -0.000239631 0.000001022 -0.000057797 7 6 0.002399339 -0.000167498 0.000834445 8 1 0.000270535 -0.000008346 0.000098827 9 1 0.000206513 -0.000027727 0.000082037 10 6 0.001166056 -0.000017558 0.000199723 11 1 0.000056087 0.000007807 -0.000012023 12 6 0.001166097 0.000016816 0.000199820 13 1 0.000056100 -0.000007829 -0.000012012 14 6 0.002399297 0.000165748 0.000834689 15 1 0.000270525 0.000008149 0.000098862 16 1 0.000206509 0.000027569 0.000082053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522302 RMS 0.000950703 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 = 0.002279567 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22551 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869274 0.664658 -0.389456 2 1 0 -2.238044 1.263457 0.431371 3 1 0 -1.496292 1.258477 -1.213163 4 6 0 -1.869943 -0.663410 -0.388877 5 1 0 -2.239311 -1.261120 0.432473 6 1 0 -1.497570 -1.258322 -1.212072 7 6 0 0.674998 -1.506691 0.637791 8 1 0 0.683975 -2.585634 0.593390 9 1 0 0.126547 -1.118891 1.485074 10 6 0 1.285548 -0.734314 -0.265596 11 1 0 1.832902 -1.185157 -1.098991 12 6 0 1.286014 0.733576 -0.265423 13 1 0 1.833734 1.184268 -1.098660 14 6 0 0.675866 1.506129 0.638086 15 1 0 0.685529 2.585076 0.593937 16 1 0 0.127084 1.118476 1.485223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080883 0.000000 3 H 1.081772 1.804082 0.000000 4 C 1.328069 2.126293 2.124315 0.000000 5 H 2.126291 2.524578 3.099768 1.080882 0.000000 6 H 2.124315 3.099770 2.516799 1.081772 1.804083 7 C 3.499045 4.025189 3.973247 2.870870 2.931835 8 H 4.248466 4.835282 4.774347 3.343993 3.213383 9 H 3.267752 3.518119 3.945372 2.775810 2.593353 10 C 3.453313 4.110055 3.550737 3.158694 3.631729 11 H 4.198972 4.991024 4.131334 3.806251 4.351330 12 C 3.158477 3.631154 2.985793 3.453531 4.110206 13 H 3.805947 4.350476 3.332820 4.199396 4.991391 14 C 2.870828 2.931295 2.864738 3.498956 4.024698 15 H 3.343963 3.212536 3.128230 4.248414 4.834665 16 H 2.775935 2.593348 3.152180 3.267336 3.517184 6 7 8 9 10 6 H 0.000000 7 C 2.864216 0.000000 8 H 3.127393 1.079894 0.000000 9 H 3.151474 1.081239 1.804761 0.000000 10 C 2.985992 1.336206 2.127707 2.134486 0.000000 11 H 3.333195 2.111998 2.479017 3.097326 1.094259 12 C 3.551358 2.491573 3.480973 2.800042 1.467890 13 H 4.132396 3.405759 4.289189 3.859366 2.162281 14 C 3.973549 3.012820 4.092015 2.812448 2.491573 15 H 4.774861 4.092016 5.170711 3.850449 3.480973 16 H 3.945132 2.812446 3.850445 2.237366 2.800042 11 12 13 14 15 11 H 0.000000 12 C 2.162281 0.000000 13 H 2.369426 1.094259 0.000000 14 C 3.405758 1.336206 2.111998 0.000000 15 H 4.289188 2.127707 2.479016 1.079894 0.000000 16 H 3.859365 2.134486 3.097326 1.081239 1.804762 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): 3.9896903 2.7629694 1.9242074 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 137.7086524365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.745401995890E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-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 -0.003033526 0.000004259 -0.000859462 2 1 -0.000297228 -0.000000902 -0.000090935 3 1 -0.000204772 -0.000001427 -0.000044721 4 6 -0.003033702 -0.000002155 -0.000859058 5 1 -0.000297271 0.000001157 -0.000090886 6 1 -0.000204775 0.000001531 -0.000044642 7 6 0.001997604 -0.000078071 0.000675056 8 1 0.000214049 -0.000002745 0.000079296 9 1 0.000177413 -0.000013285 0.000068413 10 6 0.001089656 -0.000011794 0.000178363 11 1 0.000056937 0.000004172 -0.000006450 12 6 0.001089698 0.000011107 0.000178460 13 1 0.000056953 -0.000004195 -0.000006437 14 6 0.001997527 0.000076614 0.000675255 15 1 0.000214039 0.000002587 0.000079326 16 1 0.000177398 0.000013148 0.000068422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033702 RMS 0.000812529 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 = 0.002247768 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48681 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889391 0.664618 -0.395008 2 1 0 -2.261401 1.263421 0.424354 3 1 0 -1.511843 1.258555 -1.216535 4 6 0 -1.890060 -0.663356 -0.394427 5 1 0 -2.262672 -1.261064 0.425460 6 1 0 -1.513121 -1.258393 -1.215437 7 6 0 0.687977 -1.507046 0.642191 8 1 0 0.700089 -2.586038 0.599429 9 1 0 0.140081 -1.119603 1.489927 10 6 0 1.293046 -0.734357 -0.264433 11 1 0 1.837886 -1.184952 -1.099661 12 6 0 1.293513 0.733615 -0.264259 13 1 0 1.838719 1.184062 -1.099329 14 6 0 0.688843 1.506474 0.642487 15 1 0 0.701643 2.585468 0.599979 16 1 0 0.140617 1.119177 1.490076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081762 1.803989 0.000000 4 C 1.327974 2.126209 2.124301 0.000000 5 H 2.126208 2.524486 3.099738 1.080883 0.000000 6 H 2.124301 3.099739 2.516949 1.081763 1.803990 7 C 3.526291 4.052379 3.992821 2.903905 2.968806 8 H 4.273298 4.859981 4.792835 3.375401 3.250197 9 H 3.294720 3.547022 3.963511 2.807209 2.631791 10 C 3.478805 4.135172 3.570099 3.186551 3.660124 11 H 4.220194 5.012116 4.147900 3.829752 4.375656 12 C 3.186335 3.659549 3.008723 3.479024 4.135325 13 H 3.829450 4.374802 3.353439 4.220620 5.012487 14 C 2.903861 2.968266 2.891444 3.526202 4.051890 15 H 3.375370 3.249352 3.155937 4.273246 4.859366 16 H 2.807330 2.631780 3.174239 3.294302 3.546091 6 7 8 9 10 6 H 0.000000 7 C 2.890924 0.000000 8 H 3.155104 1.079907 0.000000 9 H 3.173536 1.081184 1.804724 0.000000 10 C 3.008920 1.336085 2.127576 2.134366 0.000000 11 H 3.353810 2.111891 2.478816 3.097221 1.094300 12 C 3.570718 2.491764 3.481122 2.800355 1.467972 13 H 4.148963 3.405754 4.289045 3.859596 2.162207 14 C 3.993122 3.013520 4.092754 2.813463 2.491764 15 H 4.793348 4.092755 5.171507 3.851611 3.481122 16 H 3.963268 2.813461 3.851608 2.238780 2.800355 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.369014 1.094300 0.000000 14 C 3.405753 1.336085 2.111891 0.000000 15 H 4.289044 2.127575 2.478816 1.079907 0.000000 16 H 3.859595 2.134366 3.097221 1.081184 1.804725 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): 3.9853469 2.7129088 1.9003255 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 137.4099326687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.741174805468E-01 A.U. after 10 cycles NFock= 9 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 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=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002605132 0.000005545 -0.000703788 2 1 -0.000261948 -0.000001411 -0.000079687 3 1 -0.000173247 -0.000002013 -0.000032596 4 6 -0.002605299 -0.000003750 -0.000703427 5 1 -0.000261982 0.000001634 -0.000079641 6 1 -0.000173257 0.000002099 -0.000032530 7 6 0.001656175 -0.000023034 0.000538566 8 1 0.000169687 0.000000539 0.000063094 9 1 0.000149633 -0.000004228 0.000055234 10 6 0.001007226 -0.000007436 0.000160412 11 1 0.000057740 0.000001804 -0.000001625 12 6 0.001007275 0.000006806 0.000160509 13 1 0.000057759 -0.000001829 -0.000001610 14 6 0.001656080 0.000021828 0.000538728 15 1 0.000169681 -0.000000664 0.000063121 16 1 0.000149611 0.000004112 0.000055238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605299 RMS 0.000692929 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 = 0.002261352 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74811 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909652 0.664584 -0.400325 2 1 0 -2.285632 1.263378 0.417239 3 1 0 -1.527115 1.258623 -1.219460 4 6 0 -1.910323 -0.663309 -0.399740 5 1 0 -2.286906 -1.261001 0.418350 6 1 0 -1.528393 -1.258455 -1.218356 7 6 0 0.700599 -1.507110 0.646274 8 1 0 0.715125 -2.586142 0.605031 9 1 0 0.153332 -1.119757 1.494405 10 6 0 1.301135 -0.734391 -0.263183 11 1 0 1.843765 -1.184886 -1.099932 12 6 0 1.301601 0.733644 -0.263009 13 1 0 1.844600 1.183993 -1.099597 14 6 0 0.701465 1.506529 0.646572 15 1 0 0.716678 2.585561 0.605583 16 1 0 0.153866 1.119321 1.494555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080891 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327894 2.126132 2.124291 0.000000 5 H 2.126130 2.524380 3.099712 1.080890 0.000000 6 H 2.124291 3.099713 2.517078 1.081758 1.803928 7 C 3.553174 4.079907 4.011603 2.936506 3.006279 8 H 4.297373 4.884528 4.810262 3.405852 3.286798 9 H 3.321111 3.576054 3.980661 2.838099 2.670695 10 C 3.505010 4.161604 3.589647 3.215146 3.689965 11 H 4.242421 5.034652 4.165076 3.854282 4.401525 12 C 3.214930 3.689390 3.031837 3.505229 4.161760 13 H 3.853982 4.400671 3.374670 4.242849 5.035028 14 C 2.936460 3.005738 2.917208 3.553084 4.079421 15 H 3.405820 3.285955 3.182161 4.297321 4.883914 16 H 2.838215 2.670676 3.195462 3.320693 3.575126 6 7 8 9 10 6 H 0.000000 7 C 2.916691 0.000000 8 H 3.181331 1.079917 0.000000 9 H 3.194763 1.081143 1.804684 0.000000 10 C 3.032033 1.335983 2.127483 2.134262 0.000000 11 H 3.375039 2.111846 2.478759 3.097158 1.094322 12 C 3.590267 2.491783 3.481153 2.800378 1.468036 13 H 4.166141 3.405707 4.288984 3.859598 2.162207 14 C 4.011902 3.013640 4.092905 2.813654 2.491783 15 H 4.810775 4.092905 5.171703 3.851849 3.481153 16 H 3.980415 2.813652 3.851846 2.239078 2.800378 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.368879 1.094322 0.000000 14 C 3.405707 1.335983 2.111846 0.000000 15 H 4.288983 2.127483 2.478758 1.079917 0.000000 16 H 3.859597 2.134262 3.097158 1.081143 1.804685 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): 3.9823132 2.6637420 1.8766647 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 137.1163193636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737574863884E-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=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231422 0.000006812 -0.000571300 2 1 -0.000230751 -0.000002062 -0.000070738 3 1 -0.000144926 -0.000002746 -0.000021246 4 6 -0.002231579 -0.000005285 -0.000570980 5 1 -0.000230776 0.000002256 -0.000070698 6 1 -0.000144939 0.000002818 -0.000021191 7 6 0.001367747 0.000005740 0.000422205 8 1 0.000135025 0.000002090 0.000049423 9 1 0.000123917 0.000000620 0.000043098 10 6 0.000922339 -0.000004130 0.000145851 11 1 0.000058196 0.000000432 0.000002366 12 6 0.000922394 0.000003556 0.000145948 13 1 0.000058217 -0.000000458 0.000002382 14 6 0.001367648 -0.000006733 0.000422337 15 1 0.000135019 -0.000002191 0.000049446 16 1 0.000123893 -0.000000717 0.000043098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231579 RMS 0.000589769 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 = 0.002393756 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00941 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930041 0.664556 -0.405376 2 1 0 -2.310858 1.263333 0.409973 3 1 0 -1.541899 1.258680 -1.221810 4 6 0 -1.930713 -0.663267 -0.404789 5 1 0 -2.312137 -1.260935 0.411089 6 1 0 -1.543178 -1.258505 -1.220700 7 6 0 0.712850 -1.506987 0.649992 8 1 0 0.729236 -2.586051 0.610134 9 1 0 0.166088 -1.119550 1.498373 10 6 0 1.309798 -0.734418 -0.261824 11 1 0 1.850658 -1.184911 -1.099731 12 6 0 1.310266 0.733666 -0.261648 13 1 0 1.851495 1.184014 -1.099395 14 6 0 0.713715 1.506397 0.650290 15 1 0 0.730789 2.585460 0.610689 16 1 0 0.166619 1.119105 1.498522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080902 0.000000 3 H 1.081759 1.803894 0.000000 4 C 1.327824 2.126061 2.124284 0.000000 5 H 2.126060 2.524269 3.099692 1.080901 0.000000 6 H 2.124284 3.099693 2.517186 1.081759 1.803895 7 C 3.579703 4.107930 4.029448 2.968644 3.044365 8 H 4.320818 4.909175 4.826596 3.435476 3.323477 9 H 3.346797 3.605275 3.996573 2.868238 2.709940 10 C 3.531897 4.189448 3.609182 3.244444 3.721350 11 H 4.265717 5.058786 4.182760 3.879926 4.429133 12 C 3.244228 3.720774 3.054896 3.532117 4.189607 13 H 3.879628 4.428280 3.396422 4.266148 5.059167 14 C 2.968597 3.043825 2.941754 3.579613 4.107447 15 H 3.435443 3.322638 3.206790 4.320765 4.908563 16 H 2.868349 2.709914 3.215388 3.346378 3.604349 6 7 8 9 10 6 H 0.000000 7 C 2.941240 0.000000 8 H 3.205963 1.079925 0.000000 9 H 3.214694 1.081113 1.804641 0.000000 10 C 3.055092 1.335896 2.127418 2.134172 0.000000 11 H 3.396789 2.111841 2.478794 3.097127 1.094332 12 C 3.609802 2.491690 3.481109 2.800219 1.468084 13 H 4.183829 3.405636 4.288980 3.859456 2.162254 14 C 4.029746 3.013384 4.092675 2.813314 2.491690 15 H 4.827109 4.092675 5.171512 3.851489 3.481109 16 H 3.996324 2.813313 3.851487 2.238655 2.800219 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 H 2.368925 1.094332 0.000000 14 C 3.405635 1.335896 2.111841 0.000000 15 H 4.288979 2.127418 2.478794 1.079925 0.000000 16 H 3.859455 2.134172 3.097127 1.081114 1.804642 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): 3.9803892 2.6155581 1.8531910 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 136.8275601542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734513787536E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-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 -0.001906891 0.000008339 -0.000459155 2 1 -0.000203371 -0.000003000 -0.000064191 3 1 -0.000119686 -0.000003757 -0.000010296 4 6 -0.001907037 -0.000007045 -0.000458871 5 1 -0.000203389 0.000003167 -0.000064155 6 1 -0.000119700 0.000003817 -0.000010250 7 6 0.001125067 0.000016617 0.000323710 8 1 0.000107886 0.000002470 0.000037835 9 1 0.000100725 0.000002554 0.000032306 10 6 0.000838237 -0.000001632 0.000133944 11 1 0.000058141 -0.000000236 0.000005543 12 6 0.000838296 0.000001112 0.000134039 13 1 0.000058165 0.000000208 0.000005562 14 6 0.001124976 -0.000017431 0.000323820 15 1 0.000107883 -0.000002550 0.000037857 16 1 0.000100698 -0.000002633 0.000032302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907037 RMS 0.000501095 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 = 0.002828659 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27071 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950532 0.664533 -0.410127 2 1 0 -2.337258 1.263289 0.402472 3 1 0 -1.555929 1.258727 -1.223418 4 6 0 -1.951205 -0.663230 -0.409537 5 1 0 -2.338541 -1.260869 0.403593 6 1 0 -1.557210 -1.258546 -1.222301 7 6 0 0.724705 -1.506770 0.653291 8 1 0 0.742549 -2.585862 0.614665 9 1 0 0.178145 -1.119166 1.501699 10 6 0 1.319027 -0.734440 -0.260332 11 1 0 1.858677 -1.184983 -1.098995 12 6 0 1.319495 0.733682 -0.260155 13 1 0 1.859517 1.184082 -1.098655 14 6 0 0.725569 1.506171 0.653590 15 1 0 0.744101 2.585261 0.615224 16 1 0 0.178672 1.118711 1.501848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081766 1.803888 0.000000 4 C 1.327764 2.125998 2.124279 0.000000 5 H 2.125997 2.524158 3.099678 1.080916 0.000000 6 H 2.124279 3.099679 2.517273 1.081767 1.803889 7 C 3.605871 4.136635 4.046145 3.000276 3.083227 8 H 4.343726 4.934187 4.841736 3.464364 3.360546 9 H 3.371636 3.634782 4.010941 2.897384 2.749477 10 C 3.559436 4.218845 3.628446 3.274409 3.754428 11 H 4.290142 5.084713 4.200801 3.906761 4.458718 12 C 3.274195 3.753852 3.077598 3.559657 4.219007 13 H 3.906466 4.457867 3.418539 4.290577 5.085098 14 C 3.000227 3.082687 2.964729 3.605781 4.136154 15 H 3.464331 3.359710 3.229618 4.343674 4.933577 16 H 2.897488 2.749443 3.233499 3.371214 3.633858 6 7 8 9 10 6 H 0.000000 7 C 2.964219 0.000000 8 H 3.228793 1.079931 0.000000 9 H 3.232810 1.081093 1.804599 0.000000 10 C 3.077794 1.335821 2.127372 2.134099 0.000000 11 H 3.418903 2.111858 2.478878 3.097116 1.094334 12 C 3.629067 2.491542 3.481027 2.799974 1.468121 13 H 4.201874 3.405554 4.289005 3.859250 2.162324 14 C 4.046444 3.012941 4.092253 2.812713 2.491542 15 H 4.842250 4.092253 5.171123 3.850834 3.481027 16 H 4.010689 2.812712 3.850833 2.237877 2.799974 11 12 13 14 15 11 H 0.000000 12 C 2.162324 0.000000 13 H 2.369066 1.094334 0.000000 14 C 3.405554 1.335822 2.111858 0.000000 15 H 4.289005 2.127372 2.478877 1.079931 0.000000 16 H 3.859249 2.134099 3.097116 1.081093 1.804600 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): 3.9794103 2.5684417 1.8298830 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 136.5435543616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731913703451E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626254 0.000010473 -0.000364634 2 1 -0.000179378 -0.000004436 -0.000060278 3 1 -0.000097476 -0.000005241 0.000000781 4 6 -0.001626390 -0.000009379 -0.000364383 5 1 -0.000179391 0.000004578 -0.000060247 6 1 -0.000097489 0.000005293 0.000000819 7 6 0.000921394 0.000017164 0.000241113 8 1 0.000086479 0.000002185 0.000028119 9 1 0.000080271 0.000002773 0.000022912 10 6 0.000757528 0.000000197 0.000123696 11 1 0.000057524 -0.000000463 0.000008021 12 6 0.000757605 -0.000000666 0.000123798 13 1 0.000057552 0.000000434 0.000008043 14 6 0.000921307 -0.000017826 0.000241199 15 1 0.000086481 -0.000002250 0.000028141 16 1 0.000080239 -0.000002836 0.000022902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626390 RMS 0.000425169 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 = 0.003978391 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53200 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971093 0.664514 -0.414538 2 1 0 -2.365069 1.263247 0.394614 3 1 0 -1.568865 1.258761 -1.224066 4 6 0 -1.971768 -0.663197 -0.413945 5 1 0 -2.366356 -1.260804 0.395741 6 1 0 -1.570149 -1.258576 -1.222943 7 6 0 0.736129 -1.506530 0.656118 8 1 0 0.755145 -2.585646 0.618559 9 1 0 0.189303 -1.118745 1.504254 10 6 0 1.328816 -0.734457 -0.258690 11 1 0 1.867931 -1.185069 -1.097660 12 6 0 1.329285 0.733693 -0.258512 13 1 0 1.868776 1.184164 -1.097316 14 6 0 0.736991 1.505923 0.656418 15 1 0 0.756699 2.585036 0.619121 16 1 0 0.189825 1.118281 1.504401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803909 0.000000 4 C 1.327712 2.125945 2.124277 0.000000 5 H 2.125944 2.524052 3.099673 1.080937 0.000000 6 H 2.124277 3.099674 2.517337 1.081782 1.803910 7 C 3.631637 4.166230 4.061394 3.031328 3.123073 8 H 4.366144 4.959825 4.855488 3.492554 3.398326 9 H 3.395451 3.664697 4.023359 2.925276 2.789332 10 C 3.587591 4.249990 3.647112 3.305002 3.789408 11 H 4.315753 5.112673 4.218987 3.934858 4.490564 12 C 3.304788 3.788833 3.099559 3.587815 4.250156 13 H 3.934567 4.489717 3.440786 4.316193 5.113065 14 C 3.031276 3.122533 2.985680 3.631548 4.165752 15 H 3.492521 3.397494 3.250321 4.366094 4.959219 16 H 2.925371 2.789288 3.249193 3.395026 3.663773 6 7 8 9 10 6 H 0.000000 7 C 2.985174 0.000000 8 H 3.249498 1.079937 0.000000 9 H 3.248512 1.081079 1.804559 0.000000 10 C 3.099755 1.335757 2.127338 2.134043 0.000000 11 H 3.441146 2.111883 2.478975 3.097120 1.094334 12 C 3.647736 2.491381 3.480934 2.799720 1.468150 13 H 4.220067 3.405474 4.289041 3.859040 2.162396 14 C 4.061692 3.012453 4.091784 2.812058 2.491381 15 H 4.856003 4.091785 5.170682 3.850115 3.480934 16 H 4.023103 2.812057 3.850114 2.237026 2.799719 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 H 2.369233 1.094334 0.000000 14 C 3.405474 1.335757 2.111883 0.000000 15 H 4.289040 2.127337 2.478975 1.079937 0.000000 16 H 3.859039 2.134043 3.097120 1.081079 1.804560 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): 3.9792791 2.5224821 1.8067436 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 136.2645363117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729705881801E-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=1.53D-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=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-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 -0.001384612 0.000013709 -0.000285228 2 1 -0.000158166 -0.000006695 -0.000059468 3 1 -0.000078384 -0.000007510 0.000012740 4 6 -0.001384738 -0.000012787 -0.000285004 5 1 -0.000158174 0.000006814 -0.000059446 6 1 -0.000078395 0.000007556 0.000012772 7 6 0.000750797 0.000013269 0.000172486 8 1 0.000069417 0.000001647 0.000020147 9 1 0.000062588 0.000002201 0.000014777 10 6 0.000682058 0.000001384 0.000114318 11 1 0.000056365 -0.000000449 0.000009984 12 6 0.000682153 -0.000001805 0.000114427 13 1 0.000056397 0.000000420 0.000010008 14 6 0.000750718 -0.000013804 0.000172556 15 1 0.000069420 -0.000001700 0.000020166 16 1 0.000062556 -0.000002250 0.000014764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384738 RMS 0.000360459 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 = 0.006562961 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79328 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991675 0.664499 -0.418559 2 1 0 -2.394590 1.263210 0.386232 3 1 0 -1.580276 1.258783 -1.223473 4 6 0 -1.992352 -0.663168 -0.417962 5 1 0 -2.395880 -1.260744 0.387364 6 1 0 -1.581562 -1.258594 -1.222344 7 6 0 0.747068 -1.506311 0.658416 8 1 0 0.767061 -2.585448 0.621764 9 1 0 0.199357 -1.118371 1.505900 10 6 0 1.339161 -0.734471 -0.256892 11 1 0 1.878528 -1.185148 -1.095668 12 6 0 1.339632 0.733701 -0.256712 13 1 0 1.879380 1.184237 -1.095318 14 6 0 0.747930 1.505696 0.658718 15 1 0 0.768615 2.584828 0.622330 16 1 0 0.199873 1.117899 1.506044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125902 2.124276 0.000000 5 H 2.125901 2.523955 3.099680 1.080964 0.000000 6 H 2.124276 3.099681 2.517377 1.081808 1.803962 7 C 3.656912 4.196945 4.074773 3.061683 3.164158 8 H 4.388057 4.986349 4.867545 3.520021 3.437147 9 H 3.418009 3.695152 4.033290 2.951617 2.829603 10 C 3.616313 4.283135 3.664758 3.336167 3.826560 11 H 4.342596 5.142959 4.237034 3.964272 4.525004 12 C 3.335954 3.825987 3.120288 3.616540 4.283304 13 H 3.963987 4.524162 3.462831 4.343043 5.143357 14 C 3.061629 3.163618 3.004022 3.656823 4.196470 15 H 3.519988 3.436318 3.268435 4.388009 4.985746 16 H 2.951703 2.829547 3.261754 3.417580 3.694228 6 7 8 9 10 6 H 0.000000 7 C 3.003521 0.000000 8 H 3.267614 1.079944 0.000000 9 H 3.261081 1.081071 1.804522 0.000000 10 C 3.120485 1.335702 2.127310 2.134003 0.000000 11 H 3.463187 2.111908 2.479066 3.097132 1.094335 12 C 3.665386 2.491234 3.480848 2.799500 1.468172 13 H 4.238121 3.405402 4.289073 3.858862 2.162460 14 C 4.075073 3.012007 4.091355 2.811472 2.491234 15 H 4.868064 4.091355 5.170276 3.849472 3.480848 16 H 4.033030 2.811472 3.849471 2.236269 2.799500 11 12 13 14 15 11 H 0.000000 12 C 2.162460 0.000000 13 H 2.369385 1.094335 0.000000 14 C 3.405402 1.335702 2.111908 0.000000 15 H 4.289073 2.127310 2.479066 1.079944 0.000000 16 H 3.858861 2.134003 3.097132 1.081071 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): 3.9799829 2.4777860 1.7838085 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 135.9912200939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000340 0.000000 -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) = 0.727829462863E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.97D-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=9.63D-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 -0.001177539 0.000018814 -0.000218670 2 1 -0.000138891 -0.000010287 -0.000062606 3 1 -0.000062737 -0.000011057 0.000026694 4 6 -0.001177659 -0.000018036 -0.000218470 5 1 -0.000138893 0.000010380 -0.000062586 6 1 -0.000062741 0.000011103 0.000026715 7 6 0.000608296 0.000008761 0.000115823 8 1 0.000055674 0.000001127 0.000013757 9 1 0.000047618 0.000001416 0.000007656 10 6 0.000612916 0.000001879 0.000105459 11 1 0.000054704 -0.000000307 0.000011668 12 6 0.000613026 -0.000002256 0.000105574 13 1 0.000054739 0.000000277 0.000011698 14 6 0.000608222 -0.000009192 0.000115875 15 1 0.000055680 -0.000001170 0.000013775 16 1 0.000047584 -0.000001452 0.000007637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177659 RMS 0.000305644 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 = 0.011454759 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05454 # 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 -2.012202 0.664486 -0.422127 2 1 0 -2.426178 1.263181 0.377091 3 1 0 -1.589625 1.258789 -1.221271 4 6 0 -2.012880 -0.663142 -0.421528 5 1 0 -2.427471 -1.260690 0.378230 6 1 0 -1.590914 -1.258598 -1.220136 7 6 0 0.757450 -1.506131 0.660127 8 1 0 0.778282 -2.585285 0.624242 9 1 0 0.208096 -1.118075 1.506493 10 6 0 1.350058 -0.734483 -0.254941 11 1 0 1.890565 -1.185212 -1.092958 12 6 0 1.350531 0.733706 -0.254759 13 1 0 1.891426 1.184294 -1.092601 14 6 0 0.758310 1.505508 0.660429 15 1 0 0.779838 2.584658 0.624812 16 1 0 0.208604 1.117597 1.506632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081001 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125871 2.124278 0.000000 5 H 2.125870 2.523871 3.099704 1.081000 0.000000 6 H 2.124277 3.099705 2.517388 1.081849 1.804052 7 C 3.681552 4.229028 4.085731 3.091171 3.206778 8 H 4.409388 5.014014 4.877480 3.546668 3.477345 9 H 3.439015 3.726302 4.040047 2.976065 2.870458 10 C 3.645525 4.318574 3.680850 3.367817 3.866203 11 H 4.370696 5.175900 4.254566 3.995030 4.562404 12 C 3.367606 3.865631 3.139167 3.645755 4.318748 13 H 3.994752 4.561570 3.484224 4.371152 5.176308 14 C 3.091113 3.206238 3.019017 3.681463 4.228556 15 H 3.546636 3.476522 3.283337 4.409343 5.013415 16 H 2.976138 2.870389 3.270324 3.438579 3.725376 6 7 8 9 10 6 H 0.000000 7 C 3.018521 0.000000 8 H 3.282516 1.079951 0.000000 9 H 3.269661 1.081069 1.804489 0.000000 10 C 3.139364 1.335655 2.127289 2.133980 0.000000 11 H 3.484574 2.111930 2.479144 3.097152 1.094338 12 C 3.681484 2.491110 3.480777 2.799332 1.468189 13 H 4.255664 3.405340 4.289098 3.858729 2.162512 14 C 4.086032 3.011639 4.091002 2.811005 2.491110 15 H 4.878002 4.091002 5.169943 3.848959 3.480777 16 H 4.039781 2.811005 3.848958 2.235672 2.799332 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 H 2.369506 1.094338 0.000000 14 C 3.405341 1.335655 2.111930 0.000000 15 H 4.289098 2.127289 2.479144 1.079951 0.000000 16 H 3.858729 2.133980 3.097152 1.081070 1.804490 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): 3.9815906 2.4344955 1.7611504 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 135.7248992383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000363 0.000000 -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) = 0.726230251969E-01 A.U. after 10 cycles NFock= 9 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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 -0.001001126 0.000026943 -0.000162962 2 1 -0.000120353 -0.000015995 -0.000071054 3 1 -0.000051239 -0.000016647 0.000044251 4 6 -0.001001242 -0.000026289 -0.000162779 5 1 -0.000120346 0.000016059 -0.000071045 6 1 -0.000051237 0.000016701 0.000044264 7 6 0.000489811 0.000005621 0.000069010 8 1 0.000044527 0.000000762 0.000008728 9 1 0.000035247 0.000000667 0.000001232 10 6 0.000550578 0.000001552 0.000097253 11 1 0.000052573 -0.000000070 0.000013347 12 6 0.000550711 -0.000001888 0.000097379 13 1 0.000052615 0.000000038 0.000013386 14 6 0.000489734 -0.000005966 0.000069041 15 1 0.000044538 -0.000000796 0.000008748 16 1 0.000035209 -0.000000693 0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001242 RMS 0.000259636 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 = 0.020485618 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 = 7.31578 # 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 -2.032560 0.664477 -0.425172 2 1 0 -2.460221 1.263160 0.366886 3 1 0 -1.596270 1.258779 -1.216997 4 6 0 -2.033241 -0.663119 -0.424569 5 1 0 -2.461518 -1.260643 0.368030 6 1 0 -1.597562 -1.258587 -1.215855 7 6 0 0.767177 -1.505990 0.661187 8 1 0 0.788756 -2.585159 0.625961 9 1 0 0.215299 -1.117858 1.505880 10 6 0 1.361484 -0.734493 -0.252849 11 1 0 1.904118 -1.185259 -1.089477 12 6 0 1.361960 0.733709 -0.252664 13 1 0 1.904992 1.184333 -1.089110 14 6 0 0.768035 1.505361 0.661490 15 1 0 0.790315 2.584525 0.626536 16 1 0 0.215795 1.117374 1.506012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081051 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125856 2.124283 0.000000 5 H 2.125855 2.523803 3.099750 1.081050 0.000000 6 H 2.124283 3.099751 2.517367 1.081911 1.804194 7 C 3.705352 4.262735 4.093581 3.119558 3.251248 8 H 4.429993 5.043068 4.884742 3.572327 3.519255 9 H 3.458114 3.758319 4.042802 2.998225 2.912120 10 C 3.675098 4.356617 3.694729 3.399814 3.908666 11 H 4.400030 5.211833 4.271101 4.027100 4.603129 12 C 3.399606 3.908098 3.155434 3.675332 4.356798 13 H 4.026833 4.602307 3.504388 4.400497 5.212253 14 C 3.119496 3.250707 3.029761 3.705263 4.262266 15 H 3.572296 3.518439 3.294238 4.429952 5.042475 16 H 2.998281 2.912032 3.273890 3.457667 3.757389 6 7 8 9 10 6 H 0.000000 7 C 3.029272 0.000000 8 H 3.293417 1.079960 0.000000 9 H 3.273242 1.081074 1.804462 0.000000 10 C 3.155631 1.335616 2.127273 2.133971 0.000000 11 H 3.504727 2.111949 2.479210 3.097181 1.094344 12 C 3.695369 2.491012 3.480723 2.799215 1.468202 13 H 4.272213 3.405291 4.289117 3.858642 2.162551 14 C 4.093883 3.011351 4.090727 2.810656 2.491012 15 H 4.885271 4.090727 5.169684 3.848575 3.480722 16 H 4.042526 2.810656 3.848574 2.235232 2.799215 11 12 13 14 15 11 H 0.000000 12 C 2.162551 0.000000 13 H 2.369593 1.094344 0.000000 14 C 3.405291 1.335616 2.111949 0.000000 15 H 4.289117 2.127273 2.479210 1.079960 0.000000 16 H 3.858642 2.133971 3.097181 1.081074 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): 3.9842346 2.3928080 1.7388828 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 135.4675196374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000384 0.000000 -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) = 0.724859536281E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 -0.000851982 0.000039795 -0.000116379 2 1 -0.000100818 -0.000024962 -0.000086824 3 1 -0.000045181 -0.000025403 0.000067637 4 6 -0.000852099 -0.000039243 -0.000116207 5 1 -0.000100802 0.000024989 -0.000086826 6 1 -0.000045169 0.000025476 0.000067637 7 6 0.000392048 0.000004565 0.000029979 8 1 0.000035472 0.000000589 0.000004805 9 1 0.000025350 -0.000000007 -0.000004836 10 6 0.000495112 0.000000257 0.000090128 11 1 0.000049995 0.000000284 0.000015313 12 6 0.000495274 -0.000000553 0.000090276 13 1 0.000050038 -0.000000319 0.000015365 14 6 0.000391964 -0.000004843 0.000029987 15 1 0.000035483 -0.000000617 0.000004824 16 1 0.000025314 -0.000000008 -0.000004879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852099 RMS 0.000221667 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 = 0.036665375 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57699 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052590 0.664469 -0.427611 2 1 0 -2.497081 1.263148 0.355225 3 1 0 -1.599505 1.258749 -1.210090 4 6 0 -2.053272 -0.663098 -0.427005 5 1 0 -2.498382 -1.260605 0.356375 6 1 0 -1.600800 -1.258558 -1.208942 7 6 0 0.776136 -1.505882 0.661533 8 1 0 0.798398 -2.585065 0.626892 9 1 0 0.220752 -1.117702 1.503918 10 6 0 1.373387 -0.734501 -0.250634 11 1 0 1.919211 -1.185293 -1.085182 12 6 0 1.373868 0.733710 -0.250445 13 1 0 1.920102 1.184359 -1.084801 14 6 0 0.776992 1.505247 0.661835 15 1 0 0.799962 2.584424 0.627472 16 1 0 0.221233 1.117213 1.504041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081121 0.000000 3 H 1.082002 1.804404 0.000000 4 C 1.327567 2.125859 2.124294 0.000000 5 H 2.125858 2.523754 3.099828 1.081120 0.000000 6 H 2.124293 3.099829 2.517307 1.082002 1.804404 7 C 3.728048 4.298291 4.097539 3.146545 3.297840 8 H 4.449672 5.073730 4.888696 3.596760 3.563164 9 H 3.474913 3.791380 4.040631 3.017667 2.954821 10 C 3.704828 4.397521 3.705629 3.431938 3.954217 11 H 4.430488 5.251026 4.286060 4.060358 4.647460 12 C 3.431733 3.953655 3.168206 3.705069 4.397708 13 H 4.060107 4.646654 3.522622 4.430970 5.251460 14 C 3.146479 3.297298 3.035227 3.727960 4.297826 15 H 3.596732 3.562356 3.300225 4.449637 5.073146 16 H 3.017702 2.954709 3.271333 3.474452 3.790443 6 7 8 9 10 6 H 0.000000 7 C 3.034744 0.000000 8 H 3.299403 1.079969 0.000000 9 H 3.270704 1.081086 1.804440 0.000000 10 C 3.168403 1.335584 2.127263 2.133978 0.000000 11 H 3.522948 2.111968 2.479270 3.097220 1.094353 12 C 3.706278 2.490935 3.480682 2.799141 1.468211 13 H 4.287190 3.405251 4.289134 3.858594 2.162581 14 C 4.097843 3.011129 4.090517 2.810403 2.490935 15 H 4.889231 4.090517 5.169489 3.848296 3.480682 16 H 4.040342 2.810403 3.848295 2.234916 2.799141 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 H 2.369652 1.094353 0.000000 14 C 3.405251 1.335584 2.111968 0.000000 15 H 4.289134 2.127263 2.479270 1.079969 0.000000 16 H 3.858593 2.133978 3.097220 1.081087 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): 3.9880825 2.3529923 1.7171642 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 135.2217112323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000401 0.000000 -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) = 0.723672996013E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727202 0.000059525 -0.000077480 2 1 -0.000077896 -0.000038648 -0.000112380 3 1 -0.000046562 -0.000038763 0.000099497 4 6 -0.000727330 -0.000059058 -0.000077310 5 1 -0.000077865 0.000038625 -0.000112397 6 1 -0.000046533 0.000038869 0.000099481 7 6 0.000312363 0.000005683 -0.000003105 8 1 0.000028142 0.000000600 0.000001739 9 1 0.000017812 -0.000000670 -0.000010854 10 6 0.000446353 -0.000002180 0.000084604 11 1 0.000046964 0.000000796 0.000017818 12 6 0.000446545 0.000001923 0.000084777 13 1 0.000047009 -0.000000836 0.000017889 14 6 0.000312269 -0.000005910 -0.000003125 15 1 0.000028156 -0.000000624 0.000001761 16 1 0.000017776 0.000000666 -0.000010918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727330 RMS 0.000191487 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 = 0.064409024 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83816 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072079 0.664463 -0.429370 2 1 0 -2.536976 1.263148 0.341652 3 1 0 -1.598667 1.258696 -1.199936 4 6 0 -2.072763 -0.663080 -0.428761 5 1 0 -2.538279 -1.260576 0.342808 6 1 0 -1.599965 -1.258507 -1.198783 7 6 0 0.784204 -1.505799 0.661111 8 1 0 0.807110 -2.584995 0.627010 9 1 0 0.224285 -1.117591 1.500502 10 6 0 1.385667 -0.734509 -0.248323 11 1 0 1.935776 -1.185317 -1.080059 12 6 0 1.386154 0.733709 -0.248129 13 1 0 1.936691 1.184373 -1.079661 14 6 0 0.785057 1.505158 0.661413 15 1 0 0.808680 2.584348 0.627597 16 1 0 0.224744 1.117099 1.500610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804699 0.000000 4 C 1.327543 2.125884 2.124312 0.000000 5 H 2.125883 2.523725 3.099946 1.081216 0.000000 6 H 2.124311 3.099947 2.517203 1.082129 1.804700 7 C 3.749338 4.335822 4.096829 3.171791 3.346692 8 H 4.468182 5.106128 4.888707 3.619680 3.609222 9 H 3.489041 3.825625 4.032649 3.033985 2.998743 10 C 3.734421 4.441376 3.712772 3.463870 4.002941 11 H 4.461836 5.293558 4.298821 4.094546 4.695464 12 C 3.463671 4.002386 3.176587 3.734669 4.441572 13 H 4.094315 4.694681 3.538184 4.462339 5.294011 14 C 3.171719 3.346150 3.034387 3.749249 4.335362 15 H 3.619656 3.608427 3.300387 4.468153 5.105554 16 H 3.033991 2.998601 3.261569 3.488560 3.824676 6 7 8 9 10 6 H 0.000000 7 C 3.033912 0.000000 8 H 3.299561 1.079978 0.000000 9 H 3.260964 1.081107 1.804425 0.000000 10 C 3.176782 1.335559 2.127260 2.133998 0.000000 11 H 3.538491 2.111989 2.479328 3.097270 1.094364 12 C 3.713432 2.490875 3.480655 2.799100 1.468218 13 H 4.299975 3.405222 4.289150 3.858576 2.162604 14 C 4.097134 3.010957 4.090357 2.810222 2.490875 15 H 4.889250 4.090357 5.169344 3.848094 3.480655 16 H 4.032343 2.810222 3.848094 2.234690 2.799100 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 H 2.369690 1.094364 0.000000 14 C 3.405222 1.335559 2.111990 0.000000 15 H 4.289150 2.127260 2.479328 1.079978 0.000000 16 H 3.858575 2.133998 3.097270 1.081107 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): 3.9933000 2.3153805 1.6961938 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 134.9906700395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000415 0.000000 -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) = 0.722629954513E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=9.44D-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 -0.000624274 0.000088208 -0.000045115 2 1 -0.000048718 -0.000058455 -0.000149776 3 1 -0.000057907 -0.000058114 0.000142028 4 6 -0.000624423 -0.000087809 -0.000044941 5 1 -0.000048666 0.000058363 -0.000149813 6 1 -0.000057857 0.000058275 0.000141991 7 6 0.000248564 0.000008763 -0.000031632 8 1 0.000022263 0.000000763 -0.000000670 9 1 0.000012476 -0.000001381 -0.000016988 10 6 0.000404039 -0.000005778 0.000081013 11 1 0.000043508 0.000001490 0.000020996 12 6 0.000404268 0.000005566 0.000081226 13 1 0.000043553 -0.000001538 0.000021098 14 6 0.000248454 -0.000008960 -0.000031687 15 1 0.000022279 -0.000000785 -0.000000645 16 1 0.000012442 0.000001390 -0.000017086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624423 RMS 0.000169654 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 = 0.106093514 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09929 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090789 0.664459 -0.430401 2 1 0 -2.579834 1.263158 0.325700 3 1 0 -1.593332 1.258617 -1.185965 4 6 0 -2.091475 -0.663063 -0.429790 5 1 0 -2.581141 -1.260559 0.326861 6 1 0 -1.594633 -1.258432 -1.184807 7 6 0 0.791285 -1.505735 0.659905 8 1 0 0.814808 -2.584944 0.626318 9 1 0 0.225831 -1.117511 1.495605 10 6 0 1.398171 -0.734516 -0.245952 11 1 0 1.953618 -1.185334 -1.074144 12 6 0 1.398667 0.733708 -0.245751 13 1 0 1.954566 1.184378 -1.073721 14 6 0 0.792134 1.505090 0.660204 15 1 0 0.816387 2.584292 0.626913 16 1 0 0.226260 1.117018 1.495693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081340 0.000000 3 H 1.082296 1.805087 0.000000 4 C 1.327522 2.125932 2.124336 0.000000 5 H 2.125931 2.523717 3.100106 1.081339 0.000000 6 H 2.124336 3.100107 2.517050 1.082296 1.805088 7 C 3.768933 4.375261 4.090878 3.194970 3.397689 8 H 4.485284 5.140220 4.884309 3.640806 3.657341 9 H 3.500235 3.861090 4.018229 3.046895 3.043931 10 C 3.763507 4.487985 3.715547 3.495215 4.054597 11 H 4.493703 5.339183 4.308858 4.129254 4.746843 12 C 3.495024 4.054053 3.179872 3.763765 4.488191 13 H 4.129052 4.746091 3.550450 4.494234 5.339662 14 C 3.194890 3.397145 3.026473 3.768842 4.374804 15 H 3.640789 3.656562 3.294038 4.485264 5.139660 16 H 3.046861 3.043749 3.243803 3.499724 3.860122 6 7 8 9 10 6 H 0.000000 7 C 3.026008 0.000000 8 H 3.293208 1.079988 0.000000 9 H 3.243233 1.081135 1.804416 0.000000 10 C 3.180065 1.335539 2.127264 2.134031 0.000000 11 H 3.550729 2.112013 2.479389 3.097332 1.094378 12 C 3.716220 2.490829 3.480639 2.799085 1.468224 13 H 4.310044 3.405201 4.289169 3.858583 2.162622 14 C 4.091182 3.010825 4.090237 2.810094 2.490829 15 H 4.884861 4.090237 5.169236 3.847951 3.480639 16 H 4.017897 2.810094 3.847951 2.234529 2.799085 11 12 13 14 15 11 H 0.000000 12 C 2.162621 0.000000 13 H 2.369713 1.094378 0.000000 14 C 3.405201 1.335540 2.112014 0.000000 15 H 4.289169 2.127264 2.479389 1.079988 0.000000 16 H 3.858582 2.134031 3.097332 1.081135 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): 4.0000054 2.2803110 1.6761864 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 134.7776919434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721693345192E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-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 -0.000540908 0.000126523 -0.000018440 2 1 -0.000010832 -0.000084832 -0.000198816 3 1 -0.000081362 -0.000083909 0.000195135 4 6 -0.000541085 -0.000126177 -0.000018251 5 1 -0.000010752 0.000084654 -0.000198880 6 1 -0.000081282 0.000084146 0.000195069 7 6 0.000198718 0.000013317 -0.000056343 8 1 0.000017623 0.000001034 -0.000002572 9 1 0.000009077 -0.000002148 -0.000023139 10 6 0.000367860 -0.000010315 0.000079315 11 1 0.000039741 0.000002333 0.000024728 12 6 0.000368146 0.000010156 0.000079593 13 1 0.000039786 -0.000002394 0.000024881 14 6 0.000198575 -0.000013504 -0.000056453 15 1 0.000017646 -0.000001056 -0.000002538 16 1 0.000009048 0.000002173 -0.000023289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541085 RMS 0.000157502 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 = 0.169572314 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36040 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108516 0.664455 -0.430708 2 1 0 -2.625200 1.263177 0.306976 3 1 0 -1.583536 1.258512 -1.167792 4 6 0 -2.109204 -0.663049 -0.430094 5 1 0 -2.626509 -1.260552 0.308142 6 1 0 -1.584840 -1.258330 -1.166629 7 6 0 0.797346 -1.505686 0.657951 8 1 0 0.821467 -2.584908 0.624865 9 1 0 0.225486 -1.117456 1.489324 10 6 0 1.410712 -0.734522 -0.243556 11 1 0 1.972416 -1.185346 -1.067535 12 6 0 1.411221 0.733707 -0.243345 13 1 0 1.973412 1.184378 -1.067076 14 6 0 0.798189 1.505037 0.658247 15 1 0 0.823058 2.584252 0.625471 16 1 0 0.225872 1.116963 1.489380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081484 0.000000 3 H 1.082498 1.805554 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.125998 2.523729 3.100299 1.081483 0.000000 6 H 2.124364 3.100300 2.516843 1.082498 1.805555 7 C 3.786652 4.416289 4.079550 3.215884 3.450398 8 H 4.500822 5.175745 4.875401 3.659961 3.707125 9 H 3.508460 3.897662 3.997255 3.056374 3.090234 10 C 3.791719 4.536791 3.713747 3.525580 4.108556 11 H 4.525630 5.387264 4.315934 4.163982 4.800860 12 C 3.525401 4.108027 3.177828 3.791990 4.537011 13 H 4.163824 4.800152 3.559146 4.526200 5.387781 14 C 3.215795 3.449852 3.011279 3.786557 4.415836 15 H 3.659954 3.706368 3.281017 4.500815 5.175203 16 H 3.056284 3.089995 3.217849 3.507905 3.896663 6 7 8 9 10 6 H 0.000000 7 C 3.010829 0.000000 8 H 3.280179 1.079999 0.000000 9 H 3.217330 1.081170 1.804412 0.000000 10 C 3.178014 1.335525 2.127274 2.134074 0.000000 11 H 3.559384 2.112039 2.479451 3.097402 1.094393 12 C 3.714437 2.490795 3.480633 2.799091 1.468229 13 H 4.317163 3.405186 4.289191 3.858609 2.162636 14 C 4.079853 3.010724 4.090148 2.810008 2.490795 15 H 4.875965 4.090148 5.169161 3.847853 3.480633 16 H 3.996884 2.810008 3.847853 2.234419 2.799091 11 12 13 14 15 11 H 0.000000 12 C 2.162636 0.000000 13 H 2.369724 1.094393 0.000000 14 C 3.405186 1.335525 2.112040 0.000000 15 H 4.289191 2.127274 2.479451 1.079999 0.000000 16 H 3.858608 2.134074 3.097403 1.081170 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): 4.0082221 2.2480133 1.6573145 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 134.5852605309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720830684975E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 -0.000474866 0.000172140 0.000003090 2 1 0.000036208 -0.000116198 -0.000255102 3 1 -0.000117043 -0.000114579 0.000254466 4 6 -0.000475083 -0.000171834 0.000003300 5 1 0.000036320 0.000115914 -0.000255197 6 1 -0.000116929 0.000114911 0.000254367 7 6 0.000160963 0.000018503 -0.000077226 8 1 0.000014038 0.000001345 -0.000004067 9 1 0.000007217 -0.000002901 -0.000028853 10 6 0.000337464 -0.000015191 0.000078994 11 1 0.000035905 0.000003218 0.000028572 12 6 0.000337823 0.000015105 0.000079372 13 1 0.000035936 -0.000003303 0.000028803 14 6 0.000160781 -0.000018710 -0.000077410 15 1 0.000014061 -0.000001369 -0.000004025 16 1 0.000007206 0.000002949 -0.000029084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475083 RMS 0.000155805 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 = 0.248294456 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62152 # 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 -2.125171 0.664452 -0.430361 2 1 0 -2.672264 1.263205 0.285258 3 1 0 -1.569896 1.258381 -1.145341 4 6 0 -2.125860 -0.663035 -0.429746 5 1 0 -2.673576 -1.260555 0.286427 6 1 0 -1.571203 -1.258203 -1.144176 7 6 0 0.802457 -1.505651 0.655351 8 1 0 0.827156 -2.584886 0.622752 9 1 0 0.223538 -1.117422 1.481877 10 6 0 1.423119 -0.734529 -0.241167 11 1 0 1.991776 -1.185354 -1.060384 12 6 0 1.423645 0.733705 -0.240944 13 1 0 1.992838 1.184373 -1.059875 14 6 0 0.803291 1.504998 0.655641 15 1 0 0.828764 2.584226 0.623372 16 1 0 0.223866 1.116931 1.481889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.082718 1.806060 0.000000 4 C 1.327488 2.126074 2.124386 0.000000 5 H 2.126073 2.523761 3.100502 1.081631 0.000000 6 H 2.124386 3.100502 2.516585 1.082718 1.806061 7 C 3.802515 4.458388 4.063303 3.234575 3.504138 8 H 4.514807 5.212260 4.862378 3.677168 3.757938 9 H 3.513996 3.935093 3.970281 3.062750 3.137333 10 C 3.818809 4.586963 3.707743 3.554704 4.163889 11 H 4.557188 5.436862 4.320251 4.198267 4.856445 12 C 3.554542 4.163380 3.170884 3.819098 4.587201 13 H 4.198166 4.855798 3.564527 4.557812 5.437428 14 C 3.234471 3.503588 2.989377 3.802414 4.457937 15 H 3.677174 3.757208 3.261867 4.514816 5.211742 16 H 3.062582 3.137020 3.184326 3.513380 3.934049 6 7 8 9 10 6 H 0.000000 7 C 2.988945 0.000000 8 H 3.261021 1.080010 0.000000 9 H 3.183877 1.081209 1.804412 0.000000 10 C 3.171061 1.335514 2.127287 2.134124 0.000000 11 H 3.564709 2.112064 2.479511 3.097478 1.094408 12 C 3.708455 2.490770 3.480635 2.799114 1.468234 13 H 4.321536 3.405177 4.289214 3.858650 2.162647 14 C 4.063600 3.010649 4.090086 2.809958 2.490770 15 H 4.862954 4.090086 5.169112 3.847795 3.480635 16 H 3.969856 2.809959 3.847795 2.234353 2.799114 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 H 2.369727 1.094409 0.000000 14 C 3.405177 1.335514 2.112065 0.000000 15 H 4.289215 2.127287 2.479512 1.080010 0.000000 16 H 3.858650 2.134125 3.097479 1.081210 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): 4.0178482 2.2184788 1.6396387 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 134.4139777143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720015909999E-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=1.22D-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=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-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 -0.000423892 0.000219453 0.000019748 2 1 0.000089691 -0.000148748 -0.000310142 3 1 -0.000161855 -0.000146341 0.000311522 4 6 -0.000424157 -0.000219176 0.000019983 5 1 0.000089838 0.000148358 -0.000310272 6 1 -0.000161705 0.000146771 0.000311386 7 6 0.000133505 0.000023277 -0.000093665 8 1 0.000011373 0.000001618 -0.000005201 9 1 0.000006390 -0.000003529 -0.000033472 10 6 0.000312330 -0.000019600 0.000079197 11 1 0.000032313 0.000003997 0.000031891 12 6 0.000312768 0.000019601 0.000079702 13 1 0.000032328 -0.000004111 0.000032221 14 6 0.000133273 -0.000023526 -0.000093946 15 1 0.000011399 -0.000001648 -0.000005148 16 1 0.000006402 0.000003603 -0.000033804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424157 RMS 0.000162565 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 = 0.333136452 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88269 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140827 0.664450 -0.429495 2 1 0 -2.720046 1.263239 0.260555 3 1 0 -1.553547 1.258228 -1.118898 4 6 0 -2.141517 -0.663023 -0.428878 5 1 0 -2.721361 -1.260567 0.261726 6 1 0 -1.554857 -1.258051 -1.117732 7 6 0 0.806794 -1.505626 0.652257 8 1 0 0.832046 -2.584876 0.620127 9 1 0 0.220427 -1.117409 1.473576 10 6 0 1.435282 -0.734535 -0.238805 11 1 0 2.011328 -1.185359 -1.052863 12 6 0 1.435830 0.733704 -0.238565 13 1 0 2.012477 1.184364 -1.052289 14 6 0 0.807615 1.504972 0.652537 15 1 0 0.833674 2.584213 0.620762 16 1 0 0.220675 1.116922 1.473528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806554 0.000000 4 C 1.327473 2.126147 2.124393 0.000000 5 H 2.126146 2.523807 3.100684 1.081763 0.000000 6 H 2.124392 3.100684 2.516280 1.082935 1.806554 7 C 3.816790 4.500961 4.043154 3.251365 3.558152 8 H 4.527450 5.249252 4.846103 3.692697 3.809061 9 H 3.517417 3.973070 3.938472 3.066689 3.184837 10 C 3.844747 4.637587 3.698482 3.582560 4.219587 11 H 4.588112 5.486949 4.322478 4.231822 4.912448 12 C 3.582419 4.219104 3.160140 3.845059 4.637849 13 H 4.231799 4.911879 3.567411 4.588807 5.487581 14 C 3.251243 3.557595 2.962086 3.816680 4.500512 15 H 3.692721 3.808366 3.237820 4.527477 5.248763 16 H 3.066418 3.184424 3.144600 3.516719 3.971964 6 7 8 9 10 6 H 0.000000 7 C 2.961680 0.000000 8 H 3.236962 1.080023 0.000000 9 H 3.144247 1.081251 1.804415 0.000000 10 C 3.160302 1.335504 2.127303 2.134178 0.000000 11 H 3.567516 2.112087 2.479566 3.097554 1.094423 12 C 3.699220 2.490753 3.480643 2.799152 1.468240 13 H 4.323835 3.405172 4.289238 3.858704 2.162657 14 C 4.043442 3.010598 4.090049 2.809942 2.490753 15 H 4.846693 4.090049 5.169089 3.847774 3.480643 16 H 3.937974 2.809943 3.847776 2.234331 2.799152 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369723 1.094424 0.000000 14 C 3.405172 1.335504 2.112088 0.000000 15 H 4.289238 2.127303 2.479567 1.080023 0.000000 16 H 3.858703 2.134179 3.097556 1.081253 1.804417 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): 4.0286652 2.1913942 1.6230636 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 134.2619266289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719231351842E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385750 0.000261407 0.000031574 2 1 0.000144234 -0.000177709 -0.000354308 3 1 -0.000209953 -0.000174413 0.000356635 4 6 -0.000386061 -0.000261151 0.000031832 5 1 0.000144413 0.000177224 -0.000354473 6 1 -0.000209768 0.000174932 0.000356465 7 6 0.000114786 0.000026785 -0.000104840 8 1 0.000009507 0.000001798 -0.000005989 9 1 0.000006189 -0.000003937 -0.000036418 10 6 0.000291627 -0.000022856 0.000079104 11 1 0.000029181 0.000004544 0.000034116 12 6 0.000292165 0.000022962 0.000079773 13 1 0.000029176 -0.000004694 0.000034569 14 6 0.000114492 -0.000027099 -0.000105244 15 1 0.000009535 -0.000001834 -0.000005920 16 1 0.000006228 0.000004041 -0.000036876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386061 RMS 0.000173002 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 = 0.420171540 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 -2.140437 0.664451 -0.429431 2 1 0 -2.720619 1.263230 0.258607 3 1 0 -1.552196 1.258208 -1.116836 4 6 0 -2.141127 -0.663024 -0.428815 5 1 0 -2.721933 -1.260559 0.259777 6 1 0 -1.553506 -1.258030 -1.115669 7 6 0 0.806744 -1.505624 0.652309 8 1 0 0.831969 -2.584875 0.620168 9 1 0 0.220708 -1.117407 1.473817 10 6 0 1.434916 -0.734536 -0.238930 11 1 0 2.010656 -1.185361 -1.053155 12 6 0 1.435463 0.733705 -0.238690 13 1 0 2.011803 1.184367 -1.052581 14 6 0 0.807565 1.504970 0.652590 15 1 0 0.833596 2.584211 0.620803 16 1 0 0.220959 1.116920 1.473770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804738 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.125749 2.523789 3.099602 1.080992 0.000000 6 H 2.123992 3.099602 2.516238 1.082174 1.804739 7 C 3.816446 4.501537 4.041440 3.250961 3.558890 8 H 4.527137 5.249715 4.844657 3.692313 3.809713 9 H 3.517439 3.974364 3.936777 3.066715 3.186459 10 C 3.844035 4.637573 3.696564 3.581795 4.219574 11 H 4.587201 5.486464 4.320764 4.230833 4.911909 12 C 3.581653 4.219090 3.157903 3.844346 4.637834 13 H 4.230806 4.911339 3.565343 4.587893 5.487094 14 C 3.250839 3.558334 2.959769 3.816336 4.501090 15 H 3.692336 3.809019 3.235688 4.527164 5.249227 16 H 3.066446 3.186049 3.142496 3.516743 3.973260 6 7 8 9 10 6 H 0.000000 7 C 2.959364 0.000000 8 H 3.234832 1.080024 0.000000 9 H 3.142141 1.081214 1.804388 0.000000 10 C 3.158067 1.335472 2.127286 2.134102 0.000000 11 H 3.565452 2.112009 2.479506 3.097437 1.094387 12 C 3.697302 2.490735 3.480634 2.799093 1.468241 13 H 4.322119 3.405124 4.289205 3.858610 2.162641 14 C 4.041728 3.010594 4.090046 2.809924 2.490735 15 H 4.845246 4.090045 5.169086 3.847758 3.480634 16 H 3.936281 2.809925 3.847759 2.234326 2.799093 11 12 13 14 15 11 H 0.000000 12 C 2.162641 0.000000 13 H 2.369728 1.094387 0.000000 14 C 3.405125 1.335472 2.112009 0.000000 15 H 4.289206 2.127286 2.479506 1.080024 0.000000 16 H 3.858609 2.134102 3.097438 1.081215 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): 4.0288712 2.1921709 1.6234591 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 134.2732337837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.719216503499E-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 -0.000389070 0.000000445 0.000027716 2 1 -0.000103248 -0.000000338 -0.000059049 3 1 0.000037608 -0.000000770 0.000063634 4 6 -0.000389112 -0.000000195 0.000027727 5 1 -0.000103252 0.000000380 -0.000059047 6 1 0.000037602 0.000000771 0.000063634 7 6 0.000104098 0.000000506 -0.000083586 8 1 0.000009873 0.000000010 -0.000006054 9 1 -0.000007232 -0.000000016 -0.000018386 10 6 0.000306182 -0.000000231 0.000059290 11 1 0.000041639 0.000000005 0.000016293 12 6 0.000306830 0.000000024 0.000059789 13 1 0.000041851 -0.000000035 0.000016458 14 6 0.000103733 -0.000000563 -0.000083868 15 1 0.000009924 -0.000000016 -0.000006015 16 1 -0.000007426 0.000000024 -0.000018536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389112 RMS 0.000109851 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 = 0.0007625645 Magnitude of analytic gradient = 0.0007610671 Magnitude of difference = 0.0000048469 Angle between gradients (degrees)= 0.3467 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693004054 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 = 9.14389 # 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 -2.155742 0.664448 -0.428267 2 1 0 -2.767563 1.263278 0.233137 3 1 0 -1.535992 1.258061 -1.089065 4 6 0 -2.156434 -0.663011 -0.427651 5 1 0 -2.768879 -1.260588 0.234308 6 1 0 -1.537305 -1.257883 -1.087899 7 6 0 0.810632 -1.505613 0.648842 8 1 0 0.836401 -2.584877 0.617149 9 1 0 0.216699 -1.117419 1.464773 10 6 0 1.447184 -0.734543 -0.236483 11 1 0 2.030786 -1.185363 -1.045164 12 6 0 1.447762 0.733703 -0.236220 13 1 0 2.032051 1.184353 -1.044500 14 6 0 0.811436 1.504956 0.649109 15 1 0 0.838056 2.584211 0.617806 16 1 0 0.216842 1.116936 1.464644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806934 0.000000 4 C 1.327459 2.126196 2.124367 0.000000 5 H 2.126195 2.523867 3.100794 1.081840 0.000000 6 H 2.124366 3.100794 2.515945 1.083107 1.806935 7 C 3.829974 4.543462 4.020555 3.266848 3.611756 8 H 4.539155 5.286239 4.827794 3.707052 3.859839 9 H 3.519535 4.011292 3.903450 3.069123 3.232371 10 C 3.869758 4.687848 3.687371 3.609394 4.274758 11 H 4.618374 5.536610 4.323674 4.264620 4.967846 12 C 3.609282 4.274307 3.147234 3.870101 4.688140 13 H 4.264698 4.967381 3.569082 4.619162 5.537329 14 C 3.266702 3.611188 2.931318 3.829849 4.543012 15 H 3.707100 3.859187 3.210637 4.539207 5.285786 16 H 3.068715 3.231826 3.100609 3.518725 4.010097 6 7 8 9 10 6 H 0.000000 7 C 2.930947 0.000000 8 H 3.209764 1.080037 0.000000 9 H 3.100386 1.081294 1.804420 0.000000 10 C 3.147375 1.335495 2.127318 2.134235 0.000000 11 H 3.569084 2.112105 2.479613 3.097630 1.094438 12 C 3.688143 2.490743 3.480657 2.799204 1.468246 13 H 4.325125 3.405171 4.289260 3.858771 2.162666 14 C 4.020829 3.010569 4.090034 2.809959 2.490743 15 H 4.828401 4.090034 5.169089 3.847792 3.480657 16 H 3.902854 2.809961 3.847794 2.234354 2.799204 11 12 13 14 15 11 H 0.000000 12 C 2.162665 0.000000 13 H 2.369716 1.094439 0.000000 14 C 3.405171 1.335495 2.112107 0.000000 15 H 4.289261 2.127318 2.479614 1.080037 0.000000 16 H 3.858770 2.134237 3.097633 1.081295 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): 4.0403639 2.1661550 1.6073367 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 134.1247322427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718468139733E-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358213 0.000285499 0.000038404 2 1 0.000186384 -0.000194453 -0.000372638 3 1 -0.000247291 -0.000190242 0.000374926 4 6 -0.000358547 -0.000285257 0.000038672 5 1 0.000186584 0.000193911 -0.000372823 6 1 -0.000247084 0.000190815 0.000374740 7 6 0.000103709 0.000028971 -0.000110358 8 1 0.000008338 0.000001895 -0.000006421 9 1 0.000006524 -0.000004128 -0.000037626 10 6 0.000273943 -0.000024950 0.000078414 11 1 0.000026386 0.000004852 0.000035145 12 6 0.000274605 0.000025189 0.000079300 13 1 0.000026350 -0.000005050 0.000035761 14 6 0.000103339 -0.000029383 -0.000110917 15 1 0.000008370 -0.000001940 -0.000006333 16 1 0.000006603 0.000004271 -0.000038245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374926 RMS 0.000179136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462230355 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 -2.155288 0.664448 -0.428195 2 1 0 -2.768055 1.263266 0.230962 3 1 0 -1.534599 1.258039 -1.086769 4 6 0 -2.155980 -0.663012 -0.427579 5 1 0 -2.769372 -1.260577 0.232133 6 1 0 -1.535912 -1.257859 -1.085603 7 6 0 0.810588 -1.505610 0.648918 8 1 0 0.836327 -2.584876 0.617211 9 1 0 0.217061 -1.117417 1.465093 10 6 0 1.446744 -0.734544 -0.236641 11 1 0 2.029968 -1.185365 -1.045541 12 6 0 1.447320 0.733704 -0.236378 13 1 0 2.031227 1.184356 -1.044880 14 6 0 0.811393 1.504954 0.649185 15 1 0 0.837981 2.584210 0.617867 16 1 0 0.217208 1.116933 1.464966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804953 0.000000 4 C 1.327460 2.125761 2.123930 0.000000 5 H 2.125760 2.523844 3.099612 1.080997 0.000000 6 H 2.123930 3.099612 2.515899 1.082277 1.804954 7 C 3.829588 4.544013 4.018739 3.266395 3.612459 8 H 4.538804 5.286677 4.826265 3.706622 3.860456 9 H 3.519605 4.012686 3.901679 3.069204 3.234110 10 C 3.868915 4.687689 3.685310 3.608489 4.274587 11 H 4.617281 5.535908 4.321812 4.263436 4.967069 12 C 3.608376 4.274136 3.144827 3.869256 4.687980 13 H 4.263509 4.966600 3.566834 4.618066 5.536625 14 C 3.266250 3.611893 2.928853 3.829464 4.543564 15 H 3.706668 3.859804 3.208372 4.538855 5.286225 16 H 3.068801 3.233571 3.098401 3.518799 4.011495 6 7 8 9 10 6 H 0.000000 7 C 2.928481 0.000000 8 H 3.207501 1.080038 0.000000 9 H 3.098175 1.081254 1.804392 0.000000 10 C 3.144969 1.335460 2.127299 2.134154 0.000000 11 H 3.566842 2.112021 2.479547 3.097504 1.094399 12 C 3.686080 2.490724 3.480647 2.799141 1.468248 13 H 4.323258 3.405118 4.289224 3.858669 2.162648 14 C 4.019013 3.010564 4.090031 2.809940 2.490724 15 H 4.826870 4.090030 5.169086 3.847775 3.480647 16 H 3.901086 2.809941 3.847777 2.234350 2.799141 11 12 13 14 15 11 H 0.000000 12 C 2.162648 0.000000 13 H 2.369722 1.094399 0.000000 14 C 3.405119 1.335460 2.112022 0.000000 15 H 4.289225 2.127299 2.479547 1.080038 0.000000 16 H 3.858668 2.134154 3.097505 1.081255 1.804394 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): 4.0405459 2.1670364 1.6077962 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 134.1373227651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.718450643363E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361881 0.000000634 0.000033295 2 1 -0.000098776 -0.000000485 -0.000063318 3 1 0.000037667 -0.000000922 0.000068702 4 6 -0.000361919 -0.000000399 0.000033293 5 1 -0.000098780 0.000000517 -0.000063318 6 1 0.000037663 0.000000930 0.000068701 7 6 0.000091628 0.000000272 -0.000086705 8 1 0.000008700 -0.000000011 -0.000006423 9 1 -0.000007771 -0.000000070 -0.000018526 10 6 0.000290331 -0.000000271 0.000056764 11 1 0.000039910 0.000000014 0.000016048 12 6 0.000291154 0.000000070 0.000057406 13 1 0.000040179 -0.000000044 0.000016262 14 6 0.000091148 -0.000000320 -0.000087087 15 1 0.000008764 0.000000006 -0.000006373 16 1 -0.000008017 0.000000078 -0.000018722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361919 RMS 0.000103696 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 = 0.0007206389 Magnitude of analytic gradient = 0.0007184291 Magnitude of difference = 0.0000063888 Angle between gradients (degrees)= 0.4773 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765807468 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40513 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170227 0.664445 -0.426866 2 1 0 -2.814188 1.263317 0.203350 3 1 0 -1.518491 1.257886 -1.056578 4 6 0 -2.170920 -0.662999 -0.426250 5 1 0 -2.815506 -1.260612 0.204522 6 1 0 -1.519806 -1.257704 -1.055412 7 6 0 0.814249 -1.505608 0.645281 8 1 0 0.840487 -2.584889 0.613984 9 1 0 0.212856 -1.117451 1.455801 10 6 0 1.458861 -0.734551 -0.234188 11 1 0 2.049963 -1.185365 -1.037425 12 6 0 1.459478 0.733703 -0.233894 13 1 0 2.051379 1.184342 -1.036643 14 6 0 0.815030 1.504950 0.645530 15 1 0 0.842177 2.584220 0.614668 16 1 0 0.212861 1.116972 1.455563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807285 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.126236 2.523929 3.100880 1.081899 0.000000 6 H 2.124330 3.100880 2.515591 1.083268 1.807286 7 C 3.842620 4.585608 3.996862 3.281677 3.664617 8 H 4.550378 5.322965 4.808584 3.720795 3.909944 9 H 3.521175 4.049652 3.866761 3.070998 3.279813 10 C 3.894174 4.737284 3.675699 3.635563 4.328906 11 H 4.648073 5.585296 4.324779 4.296773 5.022040 12 C 3.635490 4.328498 3.133668 3.894556 4.737614 13 H 4.296984 5.021709 3.570684 4.648984 5.586131 14 C 3.281500 3.664032 2.898886 3.842475 4.585152 15 H 3.720874 3.909344 3.181978 4.550461 5.322556 16 H 3.070411 3.279097 3.054225 3.520216 4.048335 6 7 8 9 10 6 H 0.000000 7 C 2.898556 0.000000 8 H 3.181083 1.080053 0.000000 9 H 3.054175 1.081334 1.804426 0.000000 10 C 3.133777 1.335485 2.127330 2.134292 0.000000 11 H 3.570548 2.112118 2.479647 3.097701 1.094452 12 C 3.676510 2.490740 3.480675 2.799269 1.468254 13 H 4.326350 3.405171 4.289280 3.858846 2.162675 14 C 3.997114 3.010558 4.090039 2.810007 2.490740 15 H 4.809212 4.090038 5.169109 3.847846 3.480675 16 H 3.866034 2.810009 3.847849 2.234423 2.799269 11 12 13 14 15 11 H 0.000000 12 C 2.162674 0.000000 13 H 2.369708 1.094453 0.000000 14 C 3.405171 1.335485 2.112120 0.000000 15 H 4.289281 2.127330 2.479648 1.080053 0.000000 16 H 3.858845 2.134294 3.097705 1.081336 1.804428 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): 4.0526117 2.1420948 1.5921624 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 133.9968634382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717728466923E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339281 0.000303339 0.000040187 2 1 0.000226618 -0.000207099 -0.000379718 3 1 -0.000283974 -0.000201808 0.000380974 4 6 -0.000339615 -0.000303108 0.000040471 5 1 0.000226832 0.000206505 -0.000379913 6 1 -0.000283753 0.000202433 0.000380789 7 6 0.000098956 0.000029135 -0.000109373 8 1 0.000007778 0.000001852 -0.000006472 9 1 0.000007041 -0.000004025 -0.000036631 10 6 0.000258471 -0.000025257 0.000076317 11 1 0.000024116 0.000004818 0.000034502 12 6 0.000259286 0.000025652 0.000077470 13 1 0.000024051 -0.000005070 0.000035308 14 6 0.000098498 -0.000029669 -0.000110114 15 1 0.000007815 -0.000001909 -0.000006359 16 1 0.000007162 0.000004210 -0.000037437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380974 RMS 0.000184089 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 = 0.511780107 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 -2.169719 0.664446 -0.426790 2 1 0 -2.814602 1.263303 0.200953 3 1 0 -1.517077 1.257864 -1.054064 4 6 0 -2.170412 -0.663000 -0.426174 5 1 0 -2.815920 -1.260600 0.202125 6 1 0 -1.518392 -1.257681 -1.052898 7 6 0 0.814207 -1.505606 0.645380 8 1 0 0.840414 -2.584888 0.614064 9 1 0 0.213281 -1.117450 1.456195 10 6 0 1.458361 -0.734552 -0.234373 11 1 0 2.049027 -1.185368 -1.037877 12 6 0 1.458976 0.733704 -0.234081 13 1 0 2.050436 1.184345 -1.037098 14 6 0 0.814990 1.504948 0.645629 15 1 0 0.842102 2.584220 0.614747 16 1 0 0.213293 1.116970 1.455960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805178 0.000000 4 C 1.327446 2.125773 2.123868 0.000000 5 H 2.125773 2.523904 3.099623 1.081002 0.000000 6 H 2.123867 3.099623 2.515546 1.082386 1.805179 7 C 3.842199 4.586135 3.994968 3.281184 3.665287 8 H 4.549994 5.323380 4.806991 3.720325 3.910526 9 H 3.521289 4.051135 3.864927 3.071129 3.281653 10 C 3.893223 4.736998 3.673534 3.634543 4.328596 11 H 4.646833 5.584405 4.322817 4.295430 5.021054 12 C 3.634468 4.328186 3.131135 3.893602 4.737326 13 H 4.295635 5.020717 3.568312 4.647739 5.585235 14 C 3.281008 3.664705 2.896299 3.842055 4.585680 15 H 3.720403 3.909927 3.179603 4.550076 5.322971 16 H 3.070549 3.280945 3.051926 3.520337 4.049824 6 7 8 9 10 6 H 0.000000 7 C 2.895969 0.000000 8 H 3.178712 1.080054 0.000000 9 H 3.051870 1.081295 1.804399 0.000000 10 C 3.131247 1.335449 2.127311 2.134211 0.000000 11 H 3.568184 2.112034 2.479579 3.097575 1.094413 12 C 3.674343 2.490720 3.480664 2.799207 1.468256 13 H 4.324382 3.405118 4.289243 3.858745 2.162657 14 C 3.995220 3.010554 4.090037 2.809989 2.490720 15 H 4.807617 4.090036 5.169108 3.847831 3.480664 16 H 3.864204 2.809990 3.847834 2.234420 2.799206 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369713 1.094413 0.000000 14 C 3.405119 1.335449 2.112034 0.000000 15 H 4.289245 2.127311 2.479580 1.080054 0.000000 16 H 3.858744 2.134211 3.097576 1.081296 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): 4.0527657 2.1430558 1.5926723 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 134.0104253240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.717708900888E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343181 0.000000863 0.000033676 2 1 -0.000092350 -0.000000667 -0.000065772 3 1 0.000034333 -0.000001071 0.000071059 4 6 -0.000343202 -0.000000636 0.000033682 5 1 -0.000092351 0.000000690 -0.000065770 6 1 0.000034332 0.000001085 0.000071060 7 6 0.000086706 0.000000077 -0.000084786 8 1 0.000008139 -0.000000029 -0.000006395 9 1 -0.000007179 -0.000000120 -0.000017863 10 6 0.000275511 -0.000000309 0.000054429 11 1 0.000037767 0.000000021 0.000015441 12 6 0.000276549 0.000000118 0.000055254 13 1 0.000038107 -0.000000050 0.000015716 14 6 0.000086090 -0.000000124 -0.000085282 15 1 0.000008218 0.000000024 -0.000006333 16 1 -0.000007490 0.000000128 -0.000018115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343202 RMS 0.000098755 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 = 0.0006870953 Magnitude of analytic gradient = 0.0006841968 Magnitude of difference = 0.0000079475 Angle between gradients (degrees)= 0.6184 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822132624 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66635 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184697 0.664443 -0.425489 2 1 0 -2.859332 1.263352 0.171763 3 1 0 -1.502474 1.257716 -1.022413 4 6 0 -2.185391 -0.662987 -0.424872 5 1 0 -2.860650 -1.260635 0.172937 6 1 0 -1.503788 -1.257527 -1.021245 7 6 0 0.817959 -1.505612 0.641752 8 1 0 0.844608 -2.584909 0.610794 9 1 0 0.209408 -1.117505 1.446985 10 6 0 1.470422 -0.734560 -0.231897 11 1 0 2.068774 -1.185368 -1.029769 12 6 0 1.471090 0.733704 -0.231563 13 1 0 2.070390 1.184331 -1.028828 14 6 0 0.818710 1.504951 0.641977 15 1 0 0.846343 2.584238 0.611515 16 1 0 0.209230 1.117029 1.446601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083384 1.807527 0.000000 4 C 1.327431 2.126254 2.124272 0.000000 5 H 2.126253 2.523988 3.100903 1.081912 0.000000 6 H 2.124272 3.100903 2.515244 1.083384 1.807527 7 C 3.855397 4.627150 3.973643 3.296636 3.716445 8 H 4.561673 5.359201 4.789773 3.734605 3.959085 9 H 3.523242 4.088011 3.830162 3.073352 3.327002 10 C 3.918493 4.785537 3.664995 3.661602 4.381647 11 H 4.677497 5.632597 4.326954 4.328591 5.074583 12 C 3.661582 4.381296 3.121236 3.918924 4.785915 13 H 4.328980 5.074428 3.573623 4.678570 5.633583 14 C 3.296421 3.715840 2.866917 3.855223 4.626679 15 H 3.734728 3.958554 3.153779 4.561795 5.358843 16 H 3.072530 3.326063 3.007616 3.522084 4.086523 6 7 8 9 10 6 H 0.000000 7 C 2.866638 0.000000 8 H 3.152849 1.080070 0.000000 9 H 3.007791 1.081371 1.804431 0.000000 10 C 3.121296 1.335474 2.127337 2.134350 0.000000 11 H 3.573301 2.112126 2.479667 3.097767 1.094465 12 C 3.665855 2.490741 3.480695 2.799346 1.468264 13 H 4.328680 3.405174 4.289297 3.858931 2.162684 14 C 3.973863 3.010563 4.090061 2.810082 2.490741 15 H 4.790425 4.090060 5.169147 3.847934 3.480695 16 H 3.829257 2.810085 3.847937 2.234534 2.799346 11 12 13 14 15 11 H 0.000000 12 C 2.162683 0.000000 13 H 2.369699 1.094466 0.000000 14 C 3.405174 1.335475 2.112129 0.000000 15 H 4.289298 2.127337 2.479668 1.080070 0.000000 16 H 3.858930 2.134353 3.097772 1.081374 1.804434 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): 4.0650387 2.1184198 1.5771690 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 133.8717377168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717018522836E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 -0.000326384 0.000305752 0.000037034 2 1 0.000252801 -0.000209222 -0.000366371 3 1 -0.000307311 -0.000202909 0.000366019 4 6 -0.000326656 -0.000305529 0.000037341 5 1 0.000253007 0.000208588 -0.000366545 6 1 -0.000307104 0.000203579 0.000365872 7 6 0.000099356 0.000027834 -0.000102350 8 1 0.000007702 0.000001731 -0.000006152 9 1 0.000007806 -0.000003708 -0.000033878 10 6 0.000243619 -0.000024234 0.000072878 11 1 0.000022057 0.000004529 0.000032480 12 6 0.000244626 0.000024815 0.000074364 13 1 0.000021954 -0.000004846 0.000033519 14 6 0.000098800 -0.000028519 -0.000103300 15 1 0.000007748 -0.000001801 -0.000006006 16 1 0.000007977 0.000003940 -0.000034905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366545 RMS 0.000182878 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 = 0.553067791 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 -2.184153 0.664444 -0.425404 2 1 0 -2.859693 1.263338 0.169195 3 1 0 -1.501046 1.257697 -1.019721 4 6 0 -2.184846 -0.662988 -0.424787 5 1 0 -2.861011 -1.260622 0.170369 6 1 0 -1.502360 -1.257506 -1.018552 7 6 0 0.817915 -1.505610 0.641863 8 1 0 0.844530 -2.584909 0.610882 9 1 0 0.209865 -1.117505 1.447427 10 6 0 1.469885 -0.734560 -0.232104 11 1 0 2.067770 -1.185370 -1.030275 12 6 0 1.470550 0.733705 -0.231772 13 1 0 2.069376 1.184333 -1.029340 14 6 0 0.818668 1.504950 0.642088 15 1 0 0.846263 2.584238 0.611601 16 1 0 0.209697 1.117029 1.447048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805401 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.125785 2.523961 3.099638 1.081007 0.000000 6 H 2.123807 3.099637 2.515204 1.082496 1.805402 7 C 3.854946 4.627666 3.971688 3.296108 3.717099 8 H 4.561261 5.359604 4.788133 3.734101 3.959649 9 H 3.523373 4.089557 3.828266 3.073501 3.328910 10 C 3.917470 4.785173 3.662767 3.660506 4.381254 11 H 4.676166 5.631589 4.324943 4.327152 5.073469 12 C 3.660484 4.380900 3.118624 3.917898 4.785549 13 H 4.327531 5.073307 3.571188 4.677230 5.632568 14 C 3.295895 3.716496 2.864230 3.854772 4.627196 15 H 3.734222 3.959118 3.151314 4.561381 5.359246 16 H 3.072690 3.327983 3.005225 3.522224 4.088078 6 7 8 9 10 6 H 0.000000 7 C 2.863950 0.000000 8 H 3.150388 1.080071 0.000000 9 H 3.005390 1.081335 1.804406 0.000000 10 C 3.118687 1.335440 2.127319 2.134273 0.000000 11 H 3.570878 2.112045 2.479601 3.097648 1.094428 12 C 3.663624 2.490723 3.480684 2.799288 1.468265 13 H 4.326661 3.405124 4.289261 3.858836 2.162667 14 C 3.971909 3.010560 4.090060 2.810068 2.490723 15 H 4.788782 4.090059 5.169147 3.847923 3.480685 16 H 3.827367 2.810069 3.847926 2.234534 2.799287 11 12 13 14 15 11 H 0.000000 12 C 2.162667 0.000000 13 H 2.369704 1.094428 0.000000 14 C 3.405125 1.335440 2.112045 0.000000 15 H 4.289264 2.127319 2.479601 1.080071 0.000000 16 H 3.858835 2.134273 3.097649 1.081336 1.804408 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): 4.0651693 2.1194284 1.5777104 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 133.8857704992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.716998797039E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330284 0.000001113 0.000029321 2 1 -0.000084092 -0.000000857 -0.000065664 3 1 0.000028200 -0.000001189 0.000070069 4 6 -0.000330260 -0.000000889 0.000029378 5 1 -0.000084087 0.000000873 -0.000065654 6 1 0.000028208 0.000001210 0.000070078 7 6 0.000087849 -0.000000065 -0.000077956 8 1 0.000008064 -0.000000041 -0.000005980 9 1 -0.000005611 -0.000000159 -0.000016396 10 6 0.000260403 -0.000000333 0.000051878 11 1 0.000035119 0.000000023 0.000014415 12 6 0.000261709 0.000000153 0.000052937 13 1 0.000035545 -0.000000051 0.000014766 14 6 0.000087075 0.000000010 -0.000078577 15 1 0.000008162 0.000000036 -0.000005899 16 1 -0.000006001 0.000000166 -0.000016716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330284 RMS 0.000094334 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 = 0.0006568972 Magnitude of analytic gradient = 0.0006535677 Magnitude of difference = 0.0000090771 Angle between gradients (degrees)= 0.7384 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856078690 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 = 9.92750 # 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 -2.199529 0.664441 -0.424313 2 1 0 -2.902653 1.263381 0.139041 3 1 0 -1.489031 1.257563 -0.987586 4 6 0 -2.200219 -0.662975 -0.423690 5 1 0 -2.903965 -1.260654 0.140225 6 1 0 -1.490338 -1.257362 -0.986407 7 6 0 0.822055 -1.505620 0.638424 8 1 0 0.849042 -2.584935 0.607736 9 1 0 0.206836 -1.117576 1.438647 10 6 0 1.481954 -0.734569 -0.229605 11 1 0 2.087115 -1.185372 -1.022345 12 6 0 1.482690 0.733705 -0.229216 13 1 0 2.088997 1.184321 -1.021189 14 6 0 0.822766 1.504957 0.638617 15 1 0 0.850838 2.584261 0.608507 16 1 0 0.206416 1.117103 1.438067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083456 1.807664 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.126247 2.524036 3.100872 1.081887 0.000000 6 H 2.124201 3.100873 2.514926 1.083456 1.807664 7 C 3.868920 4.667998 3.952241 3.312443 3.767152 8 H 4.573549 5.394852 4.772465 3.749101 4.007162 9 H 3.526584 4.126361 3.795241 3.077154 3.373938 10 C 3.943153 4.832441 3.656484 3.687979 4.432812 11 H 4.706885 5.678292 4.331046 4.360335 5.125243 12 C 3.688034 4.432539 3.111379 3.943647 4.832877 13 H 4.360962 5.125325 3.578935 4.708172 5.679477 14 C 3.312182 3.766521 2.837277 3.868703 4.667497 15 H 3.749288 4.006721 3.127719 4.573721 5.394553 16 H 3.076025 3.372710 2.962779 3.525154 4.124633 6 7 8 9 10 6 H 0.000000 7 C 2.837053 0.000000 8 H 3.126730 1.080088 0.000000 9 H 2.963246 1.081402 1.804435 0.000000 10 C 3.111363 1.335463 2.127339 2.134405 0.000000 11 H 3.578358 2.112129 2.479671 3.097826 1.094477 12 C 3.657401 2.490746 3.480715 2.799431 1.468275 13 H 4.332975 3.405179 4.289310 3.859023 2.162694 14 C 3.952412 3.010578 4.090094 2.810178 2.490746 15 H 4.773146 4.090092 5.169197 3.848047 3.480714 16 H 3.794092 2.810181 3.848052 2.234679 2.799432 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 H 2.369694 1.094479 0.000000 14 C 3.405179 1.335464 2.112132 0.000000 15 H 4.289311 2.127339 2.479673 1.080088 0.000000 16 H 3.859022 2.134409 3.097833 1.081406 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): 4.0772595 2.0944600 1.5620450 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 133.7431781640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348242156E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316514 0.000295033 0.000029760 2 1 0.000264336 -0.000202285 -0.000337305 3 1 -0.000316279 -0.000195202 0.000335248 4 6 -0.000316633 -0.000294816 0.000030112 5 1 0.000264494 0.000201594 -0.000337416 6 1 -0.000316127 0.000195937 0.000335186 7 6 0.000102892 0.000025121 -0.000090048 8 1 0.000007948 0.000001540 -0.000005506 9 1 0.000008553 -0.000003198 -0.000029610 10 6 0.000228401 -0.000021903 0.000067768 11 1 0.000020205 0.000004000 0.000029136 12 6 0.000229654 0.000022702 0.000069665 13 1 0.000020062 -0.000004393 0.000030454 14 6 0.000102224 -0.000025992 -0.000091229 15 1 0.000008006 -0.000001624 -0.000005317 16 1 0.000008778 0.000003485 -0.000030898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337416 RMS 0.000175911 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 = 0.580049596 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 -2.198973 0.664442 -0.424216 2 1 0 -2.902973 1.263366 0.136375 3 1 0 -1.487626 1.257548 -0.984782 4 6 0 -2.199663 -0.662976 -0.423594 5 1 0 -2.904285 -1.260641 0.137559 6 1 0 -1.488933 -1.257346 -0.983602 7 6 0 0.822004 -1.505620 0.638532 8 1 0 0.848957 -2.584937 0.607817 9 1 0 0.207283 -1.117579 1.439097 10 6 0 1.481414 -0.734570 -0.229822 11 1 0 2.086113 -1.185374 -1.022868 12 6 0 1.482146 0.733706 -0.229435 13 1 0 2.087981 1.184324 -1.021720 14 6 0 0.822717 1.504957 0.638726 15 1 0 0.850750 2.584262 0.608587 16 1 0 0.206876 1.117105 1.438524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805611 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.125794 2.524008 3.099653 1.081013 0.000000 6 H 2.123755 3.099652 2.514895 1.082600 1.805612 7 C 3.868450 4.668500 3.950271 3.311892 3.767787 8 H 4.573120 5.395245 4.770816 3.748576 4.007708 9 H 3.526698 4.127913 3.793301 3.077283 3.375844 10 C 3.942115 4.832048 3.654271 3.686869 4.432389 11 H 4.705546 5.677248 4.329080 4.358888 5.124093 12 C 3.686919 4.432113 3.108779 3.942605 4.832482 13 H 4.359502 5.124163 3.576548 4.706821 5.678424 14 C 3.311634 3.767159 2.834550 3.868234 4.668002 15 H 3.748760 4.007266 3.125220 4.573289 5.394945 16 H 3.076169 3.374632 2.960317 3.525280 4.126198 6 7 8 9 10 6 H 0.000000 7 C 2.834323 0.000000 8 H 3.124235 1.080090 0.000000 9 H 2.960769 1.081371 1.804414 0.000000 10 C 3.108769 1.335432 2.127322 2.134337 0.000000 11 H 3.575986 2.112056 2.479610 3.097720 1.094444 12 C 3.655184 2.490730 3.480705 2.799380 1.468276 13 H 4.330995 3.405133 4.289277 3.858937 2.162678 14 C 3.950442 3.010577 4.090094 2.810168 2.490730 15 H 4.771492 4.090093 5.169199 3.848041 3.480705 16 H 3.792161 2.810171 3.848046 2.234684 2.799380 11 12 13 14 15 11 H 0.000000 12 C 2.162679 0.000000 13 H 2.369698 1.094444 0.000000 14 C 3.405135 1.335432 2.112056 0.000000 15 H 4.289280 2.127322 2.479611 1.080090 0.000000 16 H 3.858937 2.134338 3.097721 1.081373 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): 4.0773798 2.0954689 1.5625894 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 133.7571030029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.716330031826E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320158 0.000001291 0.000021361 2 1 -0.000074654 -0.000000988 -0.000062800 3 1 0.000020452 -0.000001224 0.000065771 4 6 -0.000320047 -0.000001065 0.000021534 5 1 -0.000074634 0.000000998 -0.000062773 6 1 0.000020474 0.000001253 0.000065801 7 6 0.000092951 -0.000000145 -0.000067048 8 1 0.000008310 -0.000000046 -0.000005233 9 1 -0.000003351 -0.000000179 -0.000014244 10 6 0.000243976 -0.000000329 0.000048728 11 1 0.000031971 0.000000020 0.000012976 12 6 0.000245614 0.000000163 0.000050084 13 1 0.000032506 -0.000000045 0.000013423 14 6 0.000091992 0.000000073 -0.000067804 15 1 0.000008435 0.000000040 -0.000005126 16 1 -0.000003837 0.000000182 -0.000014648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320158 RMS 0.000089951 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 = 0.0006264674 Magnitude of analytic gradient = 0.0006231958 Magnitude of difference = 0.0000093267 Angle between gradients (degrees)= 0.8009 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872986030 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 = 10.18858 # 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 -2.215008 0.664440 -0.423485 2 1 0 -2.943931 1.263400 0.105923 3 1 0 -1.478948 1.257435 -0.953116 4 6 0 -2.215690 -0.662963 -0.422850 5 1 0 -2.945226 -1.260666 0.107132 6 1 0 -1.480236 -1.257219 -0.951910 7 6 0 0.826771 -1.505631 0.635445 8 1 0 0.854012 -2.584964 0.604949 9 1 0 0.205532 -1.117660 1.431074 10 6 0 1.493512 -0.734579 -0.227319 11 1 0 2.104875 -1.185378 -1.015303 12 6 0 1.494340 0.733707 -0.226854 13 1 0 2.107117 1.184315 -1.013852 14 6 0 0.827428 1.504964 0.635597 15 1 0 0.855892 2.584285 0.605794 16 1 0 0.204786 1.117186 1.430230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807699 0.000000 4 C 1.327404 2.126220 2.124123 0.000000 5 H 2.126219 2.524066 3.100795 1.081829 0.000000 6 H 2.124123 3.100796 2.514655 1.083484 1.807700 7 C 3.883679 4.708091 3.933752 3.329661 3.816685 8 H 4.586414 5.429853 4.757552 3.764775 4.054109 9 H 3.531896 4.164684 3.763365 3.083196 3.420607 10 C 3.968483 4.877896 3.651085 3.715042 4.482301 11 H 4.736398 5.722247 4.337625 4.392174 5.173882 12 C 3.715202 4.482138 3.105187 3.969058 4.878403 13 H 4.393127 5.174286 3.587324 4.737971 5.723697 14 C 3.329347 3.816026 2.811521 3.883398 4.707537 15 H 3.765056 4.053796 3.105190 4.586648 5.429623 16 H 3.081662 3.419004 2.921466 3.530090 4.162613 6 7 8 9 10 6 H 0.000000 7 C 2.811349 0.000000 8 H 3.104099 1.080107 0.000000 9 H 2.922311 1.081427 1.804437 0.000000 10 C 3.105054 1.335450 2.127335 2.134458 0.000000 11 H 3.586391 2.112127 2.479661 3.097878 1.094488 12 C 3.652067 2.490752 3.480732 2.799519 1.468287 13 H 4.339819 3.405184 4.289319 3.859116 2.162707 14 C 3.933846 3.010595 4.090129 2.810283 2.490752 15 H 4.758265 4.090127 5.169249 3.848175 3.480732 16 H 3.761873 2.810288 3.848181 2.234846 2.799521 11 12 13 14 15 11 H 0.000000 12 C 2.162705 0.000000 13 H 2.369695 1.094490 0.000000 14 C 3.405185 1.335451 2.112132 0.000000 15 H 4.289321 2.127335 2.479663 1.080107 0.000000 16 H 3.859115 2.134462 3.097887 1.081432 1.804442 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): 4.0889106 2.0697400 1.5465741 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 133.6062518913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715726103844E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-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 -0.000306266 0.000273063 0.000020000 2 1 0.000260513 -0.000187470 -0.000297207 3 1 -0.000309818 -0.000180086 0.000293820 4 6 -0.000306106 -0.000272845 0.000020436 5 1 0.000260570 0.000186682 -0.000297200 6 1 -0.000309783 0.000180933 0.000293900 7 6 0.000107118 0.000021404 -0.000074309 8 1 0.000008300 0.000001310 -0.000004641 9 1 0.000009084 -0.000002575 -0.000024432 10 6 0.000211991 -0.000018608 0.000061030 11 1 0.000018479 0.000003307 0.000024837 12 6 0.000213570 0.000019665 0.000063452 13 1 0.000018299 -0.000003791 0.000026495 14 6 0.000106307 -0.000022502 -0.000075755 15 1 0.000008375 -0.000001411 -0.000004397 16 1 0.000009366 0.000002925 -0.000026032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309818 RMS 0.000163763 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 = 0.587936267 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 -2.214468 0.664441 -0.423377 2 1 0 -2.944229 1.263385 0.103233 3 1 0 -1.477596 1.257426 -0.950267 4 6 0 -2.215149 -0.662963 -0.422741 5 1 0 -2.945524 -1.260654 0.104441 6 1 0 -1.478884 -1.257208 -0.949060 7 6 0 0.826709 -1.505632 0.635539 8 1 0 0.853919 -2.584966 0.605015 9 1 0 0.205934 -1.117664 1.431496 10 6 0 1.492999 -0.734579 -0.227532 11 1 0 2.103936 -1.185379 -1.015809 12 6 0 1.493823 0.733708 -0.227070 13 1 0 2.106159 1.184317 -1.014368 14 6 0 0.827369 1.504965 0.635692 15 1 0 0.855795 2.584287 0.605857 16 1 0 0.205204 1.117190 1.430662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.125799 2.524039 3.099669 1.081019 0.000000 6 H 2.123713 3.099668 2.514634 1.082693 1.805799 7 C 3.883204 4.708586 3.931805 3.329106 3.817306 8 H 4.585982 5.430241 4.755927 3.764247 4.054645 9 H 3.531967 4.166198 3.761399 3.083276 3.422456 10 C 3.967483 4.877526 3.648954 3.713974 4.481903 11 H 4.735126 5.721247 4.335777 4.390802 5.172782 12 C 3.714129 4.481736 3.102680 3.968054 4.878030 13 H 4.391738 5.173172 3.585074 4.736684 5.722685 14 C 3.328796 3.816651 2.808809 3.882926 4.708036 15 H 3.764524 4.054330 3.102708 4.586212 5.430010 16 H 3.081761 3.420873 2.918956 3.530178 4.164144 6 7 8 9 10 6 H 0.000000 7 C 2.808635 0.000000 8 H 3.101623 1.080108 0.000000 9 H 2.919783 1.081401 1.804420 0.000000 10 C 3.102553 1.335424 2.127320 2.134401 0.000000 11 H 3.584162 2.112065 2.479608 3.097789 1.094461 12 C 3.649932 2.490738 3.480724 2.799478 1.468288 13 H 4.337954 3.405145 4.289290 3.859045 2.162693 14 C 3.931901 3.010598 4.090133 2.810279 2.490739 15 H 4.756635 4.090130 5.169254 3.848174 3.480724 16 H 3.759920 2.810283 3.848180 2.234855 2.799478 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 H 2.369698 1.094461 0.000000 14 C 3.405148 1.335424 2.112065 0.000000 15 H 4.289294 2.127320 2.479608 1.080108 0.000000 16 H 3.859045 2.134401 3.097791 1.081404 1.804423 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): 4.0890334 2.0707040 1.5470945 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 133.6195359202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.715710595478E-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 -0.000309528 0.000001383 0.000011636 2 1 -0.000064937 -0.000001043 -0.000057792 3 1 0.000012545 -0.000001181 0.000059104 4 6 -0.000309274 -0.000001145 0.000012011 5 1 -0.000064895 0.000001047 -0.000057733 6 1 0.000012591 0.000001218 0.000059170 7 6 0.000099296 -0.000000153 -0.000053711 8 1 0.000008663 -0.000000044 -0.000004278 9 1 -0.000000798 -0.000000177 -0.000011672 10 6 0.000225598 -0.000000300 0.000044723 11 1 0.000028437 0.000000013 0.000011219 12 6 0.000227665 0.000000151 0.000046466 13 1 0.000029111 -0.000000033 0.000011788 14 6 0.000098110 0.000000055 -0.000054618 15 1 0.000008823 0.000000035 -0.000004135 16 1 -0.000001408 0.000000175 -0.000012179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309528 RMS 0.000085244 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 = 0.0005933747 Magnitude of analytic gradient = 0.0005905860 Magnitude of difference = 0.0000087794 Angle between gradients (degrees)= 0.8057 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869024368 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44959 # 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 -2.231256 0.664441 -0.423100 2 1 0 -2.983139 1.263409 0.072991 3 1 0 -1.472475 1.257339 -0.919748 4 6 0 -2.231918 -0.662950 -0.422437 5 1 0 -2.984398 -1.260669 0.074252 6 1 0 -1.473723 -1.257101 -0.918484 7 6 0 0.832238 -1.505641 0.632929 8 1 0 0.859643 -2.584992 0.602542 9 1 0 0.205758 -1.117748 1.424500 10 6 0 1.505077 -0.734589 -0.225067 11 1 0 2.121895 -1.185387 -1.008804 12 6 0 1.506033 0.733709 -0.224494 13 1 0 2.124634 1.184314 -1.006940 14 6 0 0.832822 1.504968 0.633027 15 1 0 0.861640 2.584305 0.603493 16 1 0 0.204562 1.117270 1.423291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081756 0.000000 3 H 1.083483 1.807671 0.000000 4 C 1.327391 2.126180 2.124049 0.000000 5 H 2.126178 2.524079 3.100696 1.081755 0.000000 6 H 2.124049 3.100698 2.514441 1.083484 1.807671 7 C 3.899929 4.747449 3.918745 3.348578 3.865079 8 H 4.600479 5.464209 4.745487 3.781874 4.099947 9 H 3.539613 4.203040 3.735371 3.091970 3.467086 10 C 3.994583 4.921882 3.649134 3.742890 4.530093 11 H 4.766008 5.764395 4.346761 4.424077 5.220431 12 C 3.743204 4.530094 3.103075 3.995262 4.922476 13 H 4.425485 5.221288 3.598906 4.767974 5.766205 14 C 3.348203 3.864395 2.790488 3.899552 4.746804 15 H 3.782298 4.099820 3.086939 4.600793 5.464058 16 H 3.089891 3.464983 2.884771 3.537277 4.200472 6 7 8 9 10 6 H 0.000000 7 C 2.790360 0.000000 8 H 3.085678 1.080126 0.000000 9 H 2.886113 1.081445 1.804435 0.000000 10 C 3.102756 1.335437 2.127325 2.134506 0.000000 11 H 3.597467 2.112123 2.479638 3.097923 1.094498 12 C 3.650191 2.490756 3.480745 2.799606 1.468299 13 H 4.349311 3.405189 4.289324 3.859206 2.162722 14 C 3.918719 3.010609 4.090161 2.810387 2.490756 15 H 4.746233 4.090158 5.169297 3.848302 3.480744 16 H 3.733388 2.810393 3.848311 2.235018 2.799608 11 12 13 14 15 11 H 0.000000 12 C 2.162720 0.000000 13 H 2.369703 1.094501 0.000000 14 C 3.405191 1.335438 2.112128 0.000000 15 H 4.289326 2.127324 2.479641 1.080126 0.000000 16 H 3.859207 2.134512 3.097933 1.081452 1.804442 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): 4.0997070 2.0441011 1.5306971 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 133.4584638689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000409 0.000000 -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) = 0.715157129676E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-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=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292896 0.000245748 0.000009850 2 1 0.000246516 -0.000168820 -0.000254122 3 1 -0.000292873 -0.000161587 0.000249946 4 6 -0.000292298 -0.000245517 0.000010433 5 1 0.000246396 0.000167851 -0.000253936 6 1 -0.000293033 0.000162633 0.000250226 7 6 0.000109735 0.000017093 -0.000057381 8 1 0.000008553 0.000001059 -0.000003701 9 1 0.000009229 -0.000001916 -0.000018955 10 6 0.000194103 -0.000014740 0.000052938 11 1 0.000016857 0.000002531 0.000020028 12 6 0.000196132 0.000016099 0.000056043 13 1 0.000016652 -0.000003122 0.000022107 14 6 0.000108721 -0.000018473 -0.000059151 15 1 0.000008654 -0.000001178 -0.000003384 16 1 0.000009555 0.000002337 -0.000020940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293033 RMS 0.000148961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573568100 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 -2.230755 0.664441 -0.422984 2 1 0 -2.983414 1.263395 0.070349 3 1 0 -1.471222 1.257334 -0.916932 4 6 0 -2.231417 -0.662950 -0.422321 5 1 0 -2.984673 -1.260659 0.071611 6 1 0 -1.472470 -1.257093 -0.915667 7 6 0 0.832168 -1.505643 0.633003 8 1 0 0.859545 -2.584995 0.602587 9 1 0 0.206095 -1.117754 1.424871 10 6 0 1.504615 -0.734589 -0.225267 11 1 0 2.121061 -1.185387 -1.009266 12 6 0 1.505565 0.733710 -0.224697 13 1 0 2.123777 1.184315 -1.007416 14 6 0 0.832756 1.504970 0.633103 15 1 0 0.861536 2.584308 0.603535 16 1 0 0.204921 1.117276 1.423675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082773 1.805959 0.000000 4 C 1.327392 2.125801 2.123683 0.000000 5 H 2.125801 2.524055 3.099684 1.081027 0.000000 6 H 2.123682 3.099683 2.514427 1.082772 1.805959 7 C 3.899471 4.747928 3.916880 3.348043 3.865677 8 H 4.600063 5.464588 4.743933 3.781367 4.100466 9 H 3.539636 4.204470 3.733427 3.091994 3.468824 10 C 3.993666 4.921559 3.647158 3.741911 4.529746 11 H 4.764860 5.763486 4.345102 4.422839 5.219433 12 C 3.742219 4.529741 3.100747 3.994340 4.922149 13 H 4.424226 5.220271 3.596878 4.766806 5.765281 14 C 3.347672 3.864998 2.787875 3.899097 4.747288 15 H 3.781785 4.100335 3.084548 4.600373 5.464435 16 H 3.089939 3.466746 2.882275 3.537322 4.201924 6 7 8 9 10 6 H 0.000000 7 C 2.787744 0.000000 8 H 3.083296 1.080127 0.000000 9 H 2.883594 1.081426 1.804423 0.000000 10 C 3.100435 1.335416 2.127312 2.134461 0.000000 11 H 3.595465 2.112073 2.479595 3.097853 1.094477 12 C 3.648209 2.490746 3.480739 2.799575 1.468300 13 H 4.347630 3.405158 4.289299 3.859151 2.162710 14 C 3.916854 3.010613 4.090166 2.810388 2.490746 15 H 4.744673 4.090163 5.169304 3.848307 3.480739 16 H 3.731459 2.810393 3.848315 2.235031 2.799575 11 12 13 14 15 11 H 0.000000 12 C 2.162711 0.000000 13 H 2.369705 1.094477 0.000000 14 C 3.405162 1.335415 2.112073 0.000000 15 H 4.289305 2.127312 2.479595 1.080127 0.000000 16 H 3.859152 2.134462 3.097855 1.081429 1.804428 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): 4.0998372 2.0449809 1.5311708 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 133.4706846007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.715144572275E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295749 0.000001370 0.000002149 2 1 -0.000055804 -0.000001007 -0.000051731 3 1 0.000005776 -0.000001066 0.000051487 4 6 -0.000295281 -0.000001104 0.000002837 5 1 -0.000055728 0.000001006 -0.000051621 6 1 0.000005858 0.000001114 0.000051606 7 6 0.000104278 -0.000000117 -0.000039947 8 1 0.000008915 -0.000000038 -0.000003269 9 1 0.000001640 -0.000000161 -0.000009000 10 6 0.000205210 -0.000000255 0.000039831 11 1 0.000024703 0.000000004 0.000009295 12 6 0.000207852 0.000000124 0.000042095 13 1 0.000025563 -0.000000019 0.000010027 14 6 0.000102784 -0.000000027 -0.000041040 15 1 0.000009120 0.000000025 -0.000003077 16 1 0.000000864 0.000000150 -0.000009643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295749 RMS 0.000079951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560118 Magnitude of analytic gradient = 0.0005539159 Magnitude of difference = 0.0000076852 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854670086 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71060 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248236 0.664444 -0.423187 2 1 0 -3.020408 1.263409 0.040532 3 1 0 -1.469397 1.257274 -0.887809 4 6 0 -2.248861 -0.662936 -0.422470 5 1 0 -3.021597 -1.260668 0.041896 6 1 0 -1.470571 -1.257002 -0.886437 7 6 0 0.838480 -1.505648 0.630934 8 1 0 0.865948 -2.585016 0.600565 9 1 0 0.207618 -1.117836 1.419072 10 6 0 1.516577 -0.734599 -0.222894 11 1 0 2.138007 -1.185398 -1.002991 12 6 0 1.517715 0.733712 -0.222165 13 1 0 2.141454 1.184319 -1.000534 14 6 0 0.838961 1.504964 0.630959 15 1 0 0.868111 2.584318 0.601676 16 1 0 0.205784 1.117345 1.417346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081686 0.000000 3 H 1.083471 1.807620 0.000000 4 C 1.327381 2.126138 2.123985 0.000000 5 H 2.126135 2.524077 3.100598 1.081684 0.000000 6 H 2.123986 3.100603 2.514277 1.083473 1.807622 7 C 3.917689 4.786154 3.907252 3.369198 3.912439 8 H 4.615755 5.497978 4.736273 3.800398 4.144757 9 H 3.549881 4.241562 3.711499 3.103627 3.513523 10 C 4.021350 4.964440 3.650440 3.771404 4.576231 11 H 4.795541 5.804726 4.358128 4.455848 5.264881 12 C 3.771948 4.576478 3.104841 4.022169 4.965142 13 H 4.457911 5.266393 3.613346 4.798059 5.807040 14 C 3.368751 3.911737 2.774261 3.917161 4.785356 15 H 3.801036 4.144908 3.073036 4.616172 5.497917 16 H 3.100789 3.510736 2.852990 3.546774 4.238254 6 7 8 9 10 6 H 0.000000 7 C 2.774159 0.000000 8 H 3.071500 1.080144 0.000000 9 H 2.855005 1.081456 1.804430 0.000000 10 C 3.104231 1.335423 2.127310 2.134549 0.000000 11 H 3.611170 2.112118 2.479609 3.097961 1.094507 12 C 3.651582 2.490757 3.480752 2.799687 1.468311 13 H 4.361169 3.405195 4.289326 3.859292 2.162739 14 C 3.907031 3.010612 4.090182 2.810480 2.490758 15 H 4.737051 4.090178 5.169334 3.848419 3.480752 16 H 3.708788 2.810487 3.848431 2.235182 2.799690 11 12 13 14 15 11 H 0.000000 12 C 2.162737 0.000000 13 H 2.369721 1.094511 0.000000 14 C 3.405197 1.335425 2.112124 0.000000 15 H 4.289330 2.127309 2.479612 1.080144 0.000000 16 H 3.859293 2.134557 3.097974 1.081464 1.804440 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): 4.1094894 2.0176631 1.5144874 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 133.2998146725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000407 0.000000 -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) = 0.714642551904E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275129 0.000219102 0.000001084 2 1 0.000229315 -0.000150549 -0.000214732 3 1 -0.000272235 -0.000143672 0.000210171 4 6 -0.000273883 -0.000218830 0.000001907 5 1 0.000228914 0.000149268 -0.000214294 6 1 -0.000272697 0.000145056 0.000210721 7 6 0.000109420 0.000012731 -0.000041352 8 1 0.000008571 0.000000808 -0.000002821 9 1 0.000009006 -0.000001299 -0.000013750 10 6 0.000174799 -0.000010816 0.000044075 11 1 0.000015247 0.000001769 0.000015223 12 6 0.000177480 0.000012546 0.000048119 13 1 0.000015043 -0.000002491 0.000017853 14 6 0.000108085 -0.000014476 -0.000043561 15 1 0.000008710 -0.000000951 -0.000002405 16 1 0.000009354 0.000001805 -0.000016237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275129 RMS 0.000134112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543333602 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 -2.247782 0.664444 -0.423070 2 1 0 -3.020650 1.263396 0.037986 3 1 0 -1.468271 1.257273 -0.885081 4 6 0 -2.248408 -0.662936 -0.422353 5 1 0 -3.021840 -1.260660 0.039349 6 1 0 -1.469446 -1.256996 -0.883708 7 6 0 0.838407 -1.505651 0.630990 8 1 0 0.865850 -2.585020 0.600594 9 1 0 0.207891 -1.117844 1.419389 10 6 0 1.516171 -0.734599 -0.223075 11 1 0 2.137286 -1.185398 -1.003402 12 6 0 1.517302 0.733712 -0.222351 13 1 0 2.140704 1.184320 -1.000963 14 6 0 0.838893 1.504968 0.631018 15 1 0 0.868007 2.584322 0.601699 16 1 0 0.206086 1.117353 1.417680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082838 1.806093 0.000000 4 C 1.327381 2.125800 2.123661 0.000000 5 H 2.125800 2.524056 3.099699 1.081036 0.000000 6 H 2.123659 3.099698 2.514270 1.082837 1.806094 7 C 3.917259 4.786606 3.905507 3.368698 3.912999 8 H 4.615367 5.498337 4.734825 3.799925 4.145245 9 H 3.549865 4.242883 3.709621 3.103605 3.515120 10 C 4.020530 4.964160 3.648657 3.770531 4.575931 11 H 4.794531 5.803911 4.356683 4.454761 5.263988 12 C 3.771067 4.576171 3.102736 4.021343 4.964858 13 H 4.456797 5.265476 3.611571 4.797024 5.806206 14 C 3.368255 3.912303 2.771807 3.916736 4.785815 15 H 3.800556 4.145392 3.070793 4.615779 5.498275 16 H 3.100799 3.512365 2.850571 3.546786 4.239604 6 7 8 9 10 6 H 0.000000 7 C 2.771700 0.000000 8 H 3.069268 1.080145 0.000000 9 H 2.852557 1.081442 1.804423 0.000000 10 C 3.102135 1.335408 2.127300 2.134517 0.000000 11 H 3.609428 2.112081 2.479575 3.097910 1.094492 12 C 3.649791 2.490750 3.480748 2.799666 1.468312 13 H 4.359696 3.405171 4.289307 3.859252 2.162729 14 C 3.905287 3.010619 4.090189 2.810486 2.490751 15 H 4.735593 4.090185 5.169342 3.848429 3.480748 16 H 3.706929 2.810491 3.848439 2.235199 2.799666 11 12 13 14 15 11 H 0.000000 12 C 2.162731 0.000000 13 H 2.369721 1.094492 0.000000 14 C 3.405176 1.335407 2.112081 0.000000 15 H 4.289313 2.127299 2.479574 1.080145 0.000000 16 H 3.859253 2.134519 3.097913 1.081447 1.804428 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): 4.1096230 2.0184447 1.5149072 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 133.3108277653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.714632495667E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277612 0.000001304 -0.000005661 2 1 -0.000047700 -0.000000922 -0.000045712 3 1 0.000000768 -0.000000921 0.000044217 4 6 -0.000276838 -0.000000983 -0.000004519 5 1 -0.000047574 0.000000912 -0.000045529 6 1 0.000000900 0.000000987 0.000044411 7 6 0.000106263 -0.000000077 -0.000027362 8 1 0.000008926 -0.000000030 -0.000002347 9 1 0.000003690 -0.000000140 -0.000006487 10 6 0.000183257 -0.000000212 0.000034227 11 1 0.000020955 -0.000000002 0.000007352 12 6 0.000186707 0.000000098 0.000037224 13 1 0.000022077 -0.000000006 0.000008314 14 6 0.000104313 -0.000000136 -0.000028721 15 1 0.000009193 0.000000012 -0.000002086 16 1 0.000002677 0.000000118 -0.000007322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277612 RMS 0.000073949 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 = 0.0005137964 Magnitude of analytic gradient = 0.0005123306 Magnitude of difference = 0.0000065038 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 = 0.847971400 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97164 # 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 -2.265809 0.664452 -0.423727 2 1 0 -3.055985 1.263401 0.008491 3 1 0 -1.469194 1.257240 -0.857199 4 6 0 -2.266368 -0.662920 -0.422914 5 1 0 -3.057049 -1.260666 0.010036 6 1 0 -1.470238 -1.256913 -0.855634 7 6 0 0.845447 -1.505653 0.629475 8 1 0 0.872858 -2.585037 0.599019 9 1 0 0.211120 -1.117925 1.414875 10 6 0 1.527906 -0.734609 -0.220855 11 1 0 2.153040 -1.185410 -0.997998 12 6 0 1.529313 0.733714 -0.219892 13 1 0 2.157532 1.184331 -0.994658 14 6 0 0.845775 1.504952 0.629396 15 1 0 0.875266 2.584321 0.600373 16 1 0 0.208342 1.117408 1.412384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081633 0.000000 3 H 1.083462 1.807584 0.000000 4 C 1.327372 2.126103 2.123936 0.000000 5 H 2.126097 2.524067 3.100521 1.081629 0.000000 6 H 2.123940 3.100530 2.514154 1.083466 1.807586 7 C 3.936813 4.824360 3.898890 3.391329 3.958939 8 H 4.632107 5.531275 4.729574 3.820160 4.188679 9 H 3.562653 4.280491 3.691502 3.118084 3.560179 10 C 4.048555 5.005666 3.654450 3.800327 4.620807 11 H 4.824728 5.843255 4.371149 4.487191 5.307243 12 C 3.801222 4.621437 3.109869 4.049567 5.006509 13 H 4.490232 5.309738 3.630063 4.828056 5.846305 14 C 3.390790 3.958231 2.762319 3.936046 4.823306 15 H 3.821129 4.189258 3.063030 4.632662 5.531322 16 H 3.114144 3.556411 2.825719 3.558381 4.276049 6 7 8 9 10 6 H 0.000000 7 C 2.762213 0.000000 8 H 3.061050 1.080162 0.000000 9 H 2.828692 1.081461 1.804421 0.000000 10 C 3.108796 1.335410 2.127291 2.134589 0.000000 11 H 3.626779 2.112114 2.479574 3.097994 1.094516 12 C 3.655690 2.490755 3.480755 2.799761 1.468323 13 H 4.374896 3.405200 4.289327 3.859372 2.162760 14 C 3.898350 3.010605 4.090192 2.810560 2.490756 15 H 4.730373 4.090186 5.169359 3.848523 3.480754 16 H 3.687674 2.810569 3.848538 2.235336 2.799765 11 12 13 14 15 11 H 0.000000 12 C 2.162757 0.000000 13 H 2.369747 1.094521 0.000000 14 C 3.405203 1.335412 2.112122 0.000000 15 H 4.289332 2.127289 2.479577 1.080161 0.000000 16 H 3.859374 2.134599 3.098011 1.081472 1.804434 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): 4.1182174 1.9907122 1.4980935 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 133.1320889251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714181336863E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-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=2.86D-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 -0.000253301 0.000197718 -0.000005444 2 1 0.000215403 -0.000135946 -0.000182836 3 1 -0.000254269 -0.000129267 0.000178043 4 6 -0.000251088 -0.000197363 -0.000004247 5 1 0.000214557 0.000134133 -0.000182051 6 1 -0.000255201 0.000131218 0.000178965 7 6 0.000106007 0.000008691 -0.000027402 8 1 0.000008313 0.000000578 -0.000002083 9 1 0.000008534 -0.000000768 -0.000009118 10 6 0.000154437 -0.000007200 0.000034976 11 1 0.000013572 0.000001082 0.000010753 12 6 0.000158106 0.000009406 0.000040376 13 1 0.000013420 -0.000001974 0.000014141 14 6 0.000104145 -0.000010937 -0.000030253 15 1 0.000008509 -0.000000750 -0.000001528 16 1 0.000008857 0.000001380 -0.000012292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255201 RMS 0.000121211 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 = 0.579980468 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 -2.265396 0.664452 -0.423612 2 1 0 -3.056180 1.263387 0.006036 3 1 0 -1.468193 1.257243 -0.854564 4 6 0 -2.265956 -0.662920 -0.422799 5 1 0 -3.057246 -1.260661 0.007581 6 1 0 -1.469238 -1.256907 -0.852998 7 6 0 0.845371 -1.505657 0.629518 8 1 0 0.872763 -2.585042 0.599036 9 1 0 0.211341 -1.117934 1.415149 10 6 0 1.527546 -0.734609 -0.221020 11 1 0 2.152413 -1.185409 -0.998365 12 6 0 1.528943 0.733714 -0.220064 13 1 0 2.156865 1.184331 -0.995050 14 6 0 0.845706 1.504957 0.629443 15 1 0 0.875162 2.584326 0.600384 16 1 0 0.208601 1.117417 1.412682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806204 0.000000 4 C 1.327372 2.125797 2.123646 0.000000 5 H 2.125797 2.524049 3.099713 1.081046 0.000000 6 H 2.123644 3.099712 2.514151 1.082891 1.806206 7 C 3.936411 4.824774 3.897267 3.390861 3.959451 8 H 4.631745 5.531605 4.728232 3.819720 4.189126 9 H 3.562607 4.281705 3.689701 3.118027 3.561640 10 C 4.047817 5.005406 3.652848 3.799541 4.620531 11 H 4.823833 5.842505 4.369898 4.486229 5.306424 12 C 3.800425 4.621150 3.107972 4.048820 5.006244 13 H 4.489232 5.308886 3.628512 4.827127 5.845529 14 C 3.390328 3.958751 2.760030 3.935650 4.823731 15 H 3.820679 4.189700 3.060937 4.632293 5.531652 16 H 3.114132 3.557915 2.823401 3.558374 4.277303 6 7 8 9 10 6 H 0.000000 7 C 2.759917 0.000000 8 H 3.058972 1.080163 0.000000 9 H 2.826331 1.081452 1.804418 0.000000 10 C 3.106912 1.335400 2.127284 2.134568 0.000000 11 H 3.625272 2.112088 2.479549 3.097961 1.094507 12 C 3.654075 2.490751 3.480752 2.799749 1.468324 13 H 4.373607 3.405183 4.289312 3.859345 2.162751 14 C 3.896727 3.010614 4.090201 2.810571 2.490752 15 H 4.729017 4.090195 5.169369 3.848536 3.480752 16 H 3.685901 2.810577 3.848550 2.235355 2.799750 11 12 13 14 15 11 H 0.000000 12 C 2.162753 0.000000 13 H 2.369747 1.094507 0.000000 14 C 3.405189 1.335399 2.112088 0.000000 15 H 4.289321 2.127282 2.479548 1.080162 0.000000 16 H 3.859348 2.134570 3.097964 1.081458 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): 4.1183470 1.9914104 1.4984686 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 133.1420608095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.714173039358E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000255449 0.000001264 -0.000011310 2 1 -0.000040641 -0.000000845 -0.000040379 3 1 -0.000002536 -0.000000793 0.000037980 4 6 -0.000254231 -0.000000844 -0.000009513 5 1 -0.000040445 0.000000821 -0.000040090 6 1 -0.000002332 0.000000889 0.000038284 7 6 0.000104935 -0.000000076 -0.000016696 8 1 0.000008658 -0.000000027 -0.000001588 9 1 0.000005281 -0.000000126 -0.000004246 10 6 0.000160397 -0.000000174 0.000028143 11 1 0.000017303 -0.000000004 0.000005473 12 6 0.000165044 0.000000070 0.000032228 13 1 0.000018817 0.000000005 0.000006775 14 6 0.000102272 -0.000000246 -0.000018467 15 1 0.000009013 -0.000000001 -0.000001225 16 1 0.000003913 0.000000086 -0.000005369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255449 RMS 0.000067303 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 = 0.0004673201 Magnitude of analytic gradient = 0.0004662874 Magnitude of difference = 0.0000055978 Angle between gradients (degrees)= 0.6753 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860272036 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23275 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283812 0.664467 -0.424681 2 1 0 -3.090144 1.263383 -0.023445 3 1 0 -1.471282 1.257242 -0.827555 4 6 0 -2.284257 -0.662898 -0.423700 5 1 0 -3.090991 -1.260668 -0.021582 6 1 0 -1.472100 -1.256817 -0.825656 7 6 0 0.853070 -1.505660 0.628547 8 1 0 0.880267 -2.585060 0.597862 9 1 0 0.216283 -1.118021 1.411997 10 6 0 1.538939 -0.734618 -0.219018 11 1 0 2.166779 -1.185419 -0.993989 12 6 0 1.540762 0.733715 -0.217690 13 1 0 2.172895 1.184350 -0.989270 14 6 0 0.853156 1.504930 0.628312 15 1 0 0.883050 2.584313 0.599605 16 1 0 0.212034 1.117455 1.408320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081601 0.000000 3 H 1.083463 1.807579 0.000000 4 C 1.327365 2.126079 2.123902 0.000000 5 H 2.126070 2.524052 3.100471 1.081595 0.000000 6 H 2.123909 3.100486 2.514060 1.083470 1.807583 7 C 3.957117 4.862266 3.893132 3.414718 4.004785 8 H 4.649346 5.564234 4.724922 3.840900 4.231857 9 H 3.577866 4.320189 3.674962 3.135223 3.607431 10 C 4.075924 5.045657 3.660499 3.829342 4.663899 11 H 4.853241 5.879951 4.385178 4.517741 5.347466 12 C 3.830797 4.665143 3.117439 4.077222 5.046697 13 H 4.522308 5.351508 3.648492 4.857818 5.884133 14 C 3.414050 4.004091 2.753890 3.955953 4.860781 15 H 3.842392 4.233121 3.056269 4.650092 5.564418 16 H 3.129590 3.602169 2.802183 3.571753 4.313938 6 7 8 9 10 6 H 0.000000 7 C 2.753734 0.000000 8 H 3.053566 1.080178 0.000000 9 H 2.806598 1.081460 1.804409 0.000000 10 C 3.115615 1.335398 2.127270 2.134625 0.000000 11 H 3.643471 2.112111 2.479537 3.098023 1.094525 12 C 3.661855 2.490751 3.480754 2.799830 1.468335 13 H 4.389995 3.405205 4.289327 3.859446 2.162782 14 C 3.892055 3.010590 4.090194 2.810630 2.490752 15 H 4.725715 4.090185 5.169374 3.848615 3.480752 16 H 3.669349 2.810641 3.848635 2.235483 2.799836 11 12 13 14 15 11 H 0.000000 12 C 2.162779 0.000000 13 H 2.369781 1.094532 0.000000 14 C 3.405209 1.335400 2.112121 0.000000 15 H 4.289333 2.127268 2.479540 1.080178 0.000000 16 H 3.859449 2.134638 3.098045 1.081474 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): 4.1259119 1.9635679 1.4816765 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 132.9577340484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000002 0.000199 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713771568002E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-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 -0.000228707 0.000183307 -0.000009777 2 1 0.000208139 -0.000126327 -0.000158828 3 1 -0.000242228 -0.000119327 0.000153733 4 6 -0.000224952 -0.000182802 -0.000008002 5 1 0.000206548 0.000123585 -0.000157525 6 1 -0.000243950 0.000122267 0.000155207 7 6 0.000100107 0.000005108 -0.000015735 8 1 0.000007802 0.000000387 -0.000001515 9 1 0.000007970 -0.000000340 -0.000005106 10 6 0.000133420 -0.000004021 0.000025886 11 1 0.000011769 0.000000501 0.000006712 12 6 0.000138695 0.000006852 0.000033365 13 1 0.000011786 -0.000001615 0.000011191 14 6 0.000097348 -0.000008060 -0.000019594 15 1 0.000008094 -0.000000595 -0.000000756 16 1 0.000008159 0.000001080 -0.000009256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243950 RMS 0.000111090 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 = 0.575267533 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 -2.283420 0.664467 -0.424568 2 1 0 -3.090287 1.263369 -0.025862 3 1 0 -1.470372 1.257248 -0.824957 4 6 0 -2.283866 -0.662898 -0.423587 5 1 0 -3.091136 -1.260667 -0.023998 6 1 0 -1.471192 -1.256811 -0.823056 7 6 0 0.852990 -1.505665 0.628582 8 1 0 0.880174 -2.585066 0.597875 9 1 0 0.216464 -1.118032 1.412241 10 6 0 1.538607 -0.734618 -0.219173 11 1 0 2.166215 -1.185418 -0.994326 12 6 0 1.540415 0.733715 -0.217854 13 1 0 2.172270 1.184349 -0.989647 14 6 0 0.853086 1.504935 0.628353 15 1 0 0.882943 2.584319 0.599607 16 1 0 0.212271 1.117466 1.408602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806299 0.000000 4 C 1.327366 2.125794 2.123636 0.000000 5 H 2.125795 2.524036 3.099726 1.081057 0.000000 6 H 2.123633 3.099724 2.514060 1.082935 1.806302 7 C 3.956725 4.862642 3.891591 3.414262 4.005249 8 H 4.648998 5.564536 4.723652 3.840477 4.232265 9 H 3.577791 4.321321 3.673204 3.135133 3.608787 10 C 4.075232 5.045392 3.659025 3.828606 4.663619 11 H 4.852417 5.879225 4.384070 4.516856 5.346675 12 C 3.830044 4.664847 3.115686 4.076515 5.046425 13 H 4.521367 5.350667 3.647092 4.856943 5.883368 14 C 3.413605 4.004566 2.751712 3.955571 4.861173 15 H 3.841955 4.233519 3.054275 4.649734 5.564720 16 H 3.129567 3.603591 2.799931 3.571738 4.315131 6 7 8 9 10 6 H 0.000000 7 C 2.751546 0.000000 8 H 3.051594 1.080179 0.000000 9 H 2.804281 1.081456 1.804409 0.000000 10 C 3.113880 1.335392 2.127265 2.134614 0.000000 11 H 3.642136 2.112096 2.479520 3.098005 1.094521 12 C 3.660360 2.490749 3.480753 2.799826 1.468335 13 H 4.388830 3.405193 4.289315 3.859430 2.162775 14 C 3.890514 3.010600 4.090204 2.810645 2.490751 15 H 4.724426 4.090196 5.169385 3.848632 3.480752 16 H 3.667633 2.810652 3.848651 2.235505 2.799827 11 12 13 14 15 11 H 0.000000 12 C 2.162777 0.000000 13 H 2.369779 1.094521 0.000000 14 C 3.405201 1.335391 2.112096 0.000000 15 H 4.289327 2.127262 2.479518 1.080179 0.000000 16 H 3.859434 2.134617 3.098010 1.081464 1.804420 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): 4.1260326 1.9642165 1.4820265 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 132.9670409115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1_IRCofTS_dielsalder_pm6_test1.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) = 0.713764328071E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230489 0.000001328 -0.000015069 2 1 -0.000034422 -0.000000821 -0.000035889 3 1 -0.000004559 -0.000000712 0.000032860 4 6 -0.000228595 -0.000000729 -0.000012288 5 1 -0.000034117 0.000000773 -0.000035442 6 1 -0.000004244 0.000000864 0.000033330 7 6 0.000100931 -0.000000143 -0.000007918 8 1 0.000008141 -0.000000028 -0.000001009 9 1 0.000006504 -0.000000125 -0.000002257 10 6 0.000137176 -0.000000148 0.000021720 11 1 0.000013768 0.000000001 0.000003656 12 6 0.000143695 0.000000044 0.000027502 13 1 0.000015896 0.000000012 0.000005493 14 6 0.000097111 -0.000000357 -0.000010363 15 1 0.000008633 -0.000000014 -0.000000491 16 1 0.000004571 0.000000055 -0.000003834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230489 RMS 0.000060222 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 = 0.0004180190 Magnitude of analytic gradient = 0.0004172270 Magnitude of difference = 0.0000051479 Angle between gradients (degrees)= 0.6979 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 = 0.867593345 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49390 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49390 2 -0.04144 -11.23275 3 -0.04140 -10.97164 4 -0.04135 -10.71060 5 -0.04129 -10.44959 6 -0.04123 -10.18858 7 -0.04116 -9.92750 8 -0.04109 -9.66635 9 -0.04102 -9.40513 10 -0.04094 -9.14389 11 -0.04086 -8.88269 12 -0.04078 -8.62152 13 -0.04069 -8.36040 14 -0.04060 -8.09929 15 -0.04049 -7.83816 16 -0.04037 -7.57699 17 -0.04024 -7.31578 18 -0.04008 -7.05454 19 -0.03989 -6.79328 20 -0.03967 -6.53200 21 -0.03941 -6.27071 22 -0.03910 -6.00941 23 -0.03874 -5.74811 24 -0.03832 -5.48681 25 -0.03782 -5.22551 26 -0.03724 -4.96421 27 -0.03657 -4.70291 28 -0.03578 -4.44161 29 -0.03487 -4.18031 30 -0.03382 -3.91900 31 -0.03261 -3.65769 32 -0.03122 -3.39638 33 -0.02965 -3.13506 34 -0.02788 -2.87375 35 -0.02590 -2.61243 36 -0.02368 -2.35112 37 -0.02125 -2.08981 38 -0.01858 -1.82851 39 -0.01570 -1.56722 40 -0.01264 -1.30595 41 -0.00946 -1.04471 42 -0.00628 -0.78350 43 -0.00332 -0.52232 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52256 48 -0.01249 0.78384 49 -0.02126 1.04511 50 -0.03114 1.30638 51 -0.04159 1.56765 52 -0.05222 1.82892 53 -0.06274 2.09021 54 -0.07290 2.35150 55 -0.08244 2.61279 56 -0.09109 2.87408 57 -0.09858 3.13536 58 -0.10461 3.39660 59 -0.10886 3.65754 60 -0.11120 3.91545 61 -0.11226 4.16583 62 -0.11300 4.42646 63 -0.11358 4.68775 64 -0.11401 4.94906 65 -0.11432 5.21040 66 -0.11452 5.47173 67 -0.11462 5.73309 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283420 0.664467 -0.424568 2 1 0 -3.090287 1.263369 -0.025862 3 1 0 -1.470372 1.257248 -0.824957 4 6 0 -2.283866 -0.662898 -0.423587 5 1 0 -3.091136 -1.260667 -0.023998 6 1 0 -1.471192 -1.256811 -0.823056 7 6 0 0.852990 -1.505665 0.628582 8 1 0 0.880174 -2.585066 0.597875 9 1 0 0.216464 -1.118032 1.412241 10 6 0 1.538607 -0.734618 -0.219173 11 1 0 2.166215 -1.185418 -0.994326 12 6 0 1.540415 0.733715 -0.217854 13 1 0 2.172270 1.184349 -0.989647 14 6 0 0.853086 1.504935 0.628353 15 1 0 0.882943 2.584319 0.599607 16 1 0 0.212271 1.117466 1.408602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806299 0.000000 4 C 1.327366 2.125794 2.123636 0.000000 5 H 2.125795 2.524036 3.099726 1.081057 0.000000 6 H 2.123633 3.099724 2.514060 1.082935 1.806302 7 C 3.956725 4.862642 3.891591 3.414262 4.005249 8 H 4.648998 5.564536 4.723652 3.840477 4.232265 9 H 3.577791 4.321321 3.673204 3.135133 3.608787 10 C 4.075232 5.045392 3.659025 3.828606 4.663619 11 H 4.852417 5.879225 4.384070 4.516856 5.346675 12 C 3.830044 4.664847 3.115686 4.076515 5.046425 13 H 4.521367 5.350667 3.647092 4.856943 5.883368 14 C 3.413605 4.004566 2.751712 3.955571 4.861173 15 H 3.841955 4.233519 3.054275 4.649734 5.564720 16 H 3.129567 3.603591 2.799931 3.571738 4.315131 6 7 8 9 10 6 H 0.000000 7 C 2.751546 0.000000 8 H 3.051594 1.080179 0.000000 9 H 2.804281 1.081456 1.804409 0.000000 10 C 3.113880 1.335392 2.127265 2.134614 0.000000 11 H 3.642136 2.112096 2.479520 3.098005 1.094521 12 C 3.660360 2.490749 3.480753 2.799826 1.468335 13 H 4.388830 3.405193 4.289315 3.859430 2.162775 14 C 3.890514 3.010600 4.090204 2.810645 2.490751 15 H 4.724426 4.090196 5.169385 3.848632 3.480752 16 H 3.667633 2.810652 3.848651 2.235505 2.799827 11 12 13 14 15 11 H 0.000000 12 C 2.162777 0.000000 13 H 2.369779 1.094521 0.000000 14 C 3.405201 1.335391 2.112096 0.000000 15 H 4.289327 2.127262 2.479518 1.080179 0.000000 16 H 3.859434 2.134617 3.098010 1.081464 1.804420 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): 4.1260326 1.9642165 1.4820265 ********************************************************************** 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 4.288599 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859951 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851811 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288561 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859954 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851816 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324440 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845166 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114542 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114551 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862932 0.000000 0.000000 0.000000 14 C 0.000000 4.324452 0.000000 0.000000 15 H 0.000000 0.000000 0.852575 0.000000 16 H 0.000000 0.000000 0.000000 0.845140 Mulliken charges: 1 1 C -0.288599 2 H 0.140049 3 H 0.148189 4 C -0.288561 5 H 0.140046 6 H 0.148184 7 C -0.324440 8 H 0.147423 9 H 0.154834 10 C -0.114542 11 H 0.137067 12 C -0.114551 13 H 0.137068 14 C -0.324452 15 H 0.147425 16 H 0.154860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000361 4 C -0.000332 7 C -0.022183 10 C 0.022525 12 C 0.022517 14 C -0.022167 APT charges: 1 1 C -0.288599 2 H 0.140049 3 H 0.148189 4 C -0.288561 5 H 0.140046 6 H 0.148184 7 C -0.324440 8 H 0.147423 9 H 0.154834 10 C -0.114542 11 H 0.137067 12 C -0.114551 13 H 0.137068 14 C -0.324452 15 H 0.147425 16 H 0.154860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000361 4 C -0.000332 7 C -0.022183 10 C 0.022525 12 C 0.022517 14 C -0.022167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329670409115D+02 E-N=-2.239821738679D+02 KE=-2.079569206841D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 0.005 52.733 -15.583 -0.011 24.006 This type of calculation cannot be archived. LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 14:43:37 2018.