Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=200,44=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=200,44=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 1.25954 0.70669 -0.2851 C 0.37826 1.41059 0.50968 C -1.4572 0.68958 -0.25389 C -1.45579 -0.6922 -0.2542 C 0.38098 -1.40993 0.50973 C 1.26099 -0.7044 -0.28498 H 1.84513 1.22451 -1.04427 H 0.26357 2.4809 0.4008 H -1.29407 1.24221 -1.17127 H -1.98263 -1.24903 0.51054 H 0.06463 -1.04007 1.48007 H 1.84782 -1.22117 -1.0439 H 0.26843 -2.48048 0.40106 H -1.29137 -1.24408 -1.17179 H -1.98525 1.24493 0.51109 H 0.06308 1.04032 1.48024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259540 0.706689 -0.285104 2 6 0 0.378258 1.410594 0.509678 3 6 0 -1.457197 0.689575 -0.253888 4 6 0 -1.455794 -0.692197 -0.254200 5 6 0 0.380978 -1.409930 0.509734 6 6 0 1.260990 -0.704403 -0.284982 7 1 0 1.845126 1.224510 -1.044268 8 1 0 0.263570 2.480897 0.400803 9 1 0 -1.294067 1.242210 -1.171270 10 1 0 -1.982632 -1.249028 0.510537 11 1 0 0.064634 -1.040073 1.480068 12 1 0 1.847823 -1.221172 -1.043899 13 1 0 0.268430 -2.480477 0.401064 14 1 0 -1.291370 -1.244084 -1.171794 15 1 0 -1.985245 1.244933 0.511088 16 1 0 0.063079 1.040323 1.480243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379789 0.000000 3 C 2.716970 2.114662 0.000000 4 C 3.054648 2.892920 1.381773 0.000000 5 C 2.425637 2.820525 2.893083 2.114821 0.000000 6 C 1.411093 2.425678 3.054944 2.716986 1.379769 7 H 1.089669 2.145012 3.437469 3.897954 3.391007 8 H 2.147147 1.081922 2.568753 3.667938 3.894122 9 H 2.755537 2.377101 1.083331 2.146882 3.558848 10 H 3.869051 3.556317 2.149095 1.082793 2.369080 11 H 2.755868 2.654390 2.883445 2.332467 1.085549 12 H 2.153717 3.391079 3.898491 3.437634 2.145003 13 H 3.407514 3.894136 3.668239 2.569098 1.081918 14 H 3.331498 3.558416 2.146878 1.083325 2.377349 15 H 3.384118 2.369302 1.082795 2.149059 3.556306 16 H 2.158537 1.085557 2.332697 2.883902 2.654560 6 7 8 9 10 6 C 0.000000 7 H 2.153703 0.000000 8 H 3.407533 2.483558 0.000000 9 H 3.332135 3.141811 2.536137 0.000000 10 H 3.383866 4.815344 4.355434 3.083644 0.000000 11 H 2.158551 3.830243 3.688037 3.752929 2.274852 12 H 1.089669 2.445684 4.278123 3.994490 4.133937 13 H 2.147155 4.278070 4.961376 4.332670 2.568216 14 H 2.755401 3.993473 4.332018 2.486296 1.818820 15 H 3.869326 4.134162 2.568451 1.818808 2.493962 16 H 2.755917 3.095605 1.811254 2.985486 3.219688 11 12 13 14 15 11 H 0.000000 12 H 3.095637 0.000000 13 H 1.811228 2.483596 0.000000 14 H 2.985421 3.141881 2.536834 0.000000 15 H 3.219034 4.815814 4.355438 3.083628 0.000000 16 H 2.080397 3.830269 3.688201 3.753178 2.275249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991897 3.8661289 2.4556059 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470233663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860198493 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=5.05D-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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153862 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862547 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850785 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865335 0.000000 0.000000 0.000000 14 H 0.000000 0.856138 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.153936 2 C -0.268419 3 C -0.280351 4 C -0.280321 5 C -0.268491 6 C -0.153862 7 H 0.137506 8 H 0.134659 9 H 0.143865 10 H 0.137453 11 H 0.149215 12 H 0.137502 13 H 0.134665 14 H 0.143862 15 H 0.137450 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016430 2 C 0.015443 3 C 0.000964 4 C 0.000995 5 C 0.015389 6 C -0.016361 APT charges: 1 1 C -0.153936 2 C -0.268419 3 C -0.280351 4 C -0.280321 5 C -0.268491 6 C -0.153862 7 H 0.137506 8 H 0.134659 9 H 0.143865 10 H 0.137453 11 H 0.149215 12 H 0.137502 13 H 0.134665 14 H 0.143862 15 H 0.137450 16 H 0.149203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016430 2 C 0.015443 3 C 0.000964 4 C 0.000995 5 C 0.015389 6 C -0.016361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470233663D+02 E-N=-2.461439762018D+02 KE=-2.102705387284D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.009 60.151 -7.645 -0.007 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020240 0.000038161 0.000015035 2 6 0.000027829 -0.000011249 -0.000011312 3 6 -0.000000712 -0.000038857 -0.000008539 4 6 -0.000004653 0.000031361 -0.000004387 5 6 0.000021962 0.000009340 -0.000004839 6 6 -0.000020563 -0.000030284 0.000011452 7 1 0.000003357 0.000001896 0.000003576 8 1 0.000000395 -0.000000934 -0.000000458 9 1 -0.000008237 0.000000047 -0.000001141 10 1 -0.000011404 0.000002084 -0.000007728 11 1 0.000015892 -0.000002412 0.000012724 12 1 0.000000696 -0.000001285 0.000000587 13 1 -0.000001186 0.000002360 -0.000005184 14 1 -0.000006583 -0.000002299 0.000000117 15 1 -0.000000981 0.000001450 -0.000002536 16 1 0.000004428 0.000000621 0.000002632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038857 RMS 0.000013406 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 1.234592 0.700824 -0.283096 2 6 0 0.334393 1.405691 0.509407 3 6 0 -1.467612 0.696867 -0.243140 4 6 0 -1.466200 -0.699507 -0.243452 5 6 0 0.337109 -1.405108 0.509462 6 6 0 1.236030 -0.698582 -0.282975 7 1 0 1.823781 1.227144 -1.033327 8 1 0 0.231794 2.477682 0.401611 9 1 0 -1.330686 1.239513 -1.171271 10 1 0 -2.019467 -1.246391 0.510438 11 1 0 0.051376 -1.043976 1.493332 12 1 0 1.826469 -1.223840 -1.032967 13 1 0 0.236636 -2.477315 0.401865 14 1 0 -1.327986 -1.241460 -1.171789 15 1 0 -2.022061 1.242230 0.510988 16 1 0 0.049811 1.044209 1.493493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391136 0.000000 3 C 2.702503 2.077494 0.000000 4 C 3.042496 2.870678 1.396375 0.000000 5 C 2.422514 2.810801 2.870841 2.077661 0.000000 6 C 1.399406 2.422557 3.042785 2.702519 1.391112 7 H 1.089497 2.151786 3.426201 3.893567 3.393986 8 H 2.152127 1.082271 2.544599 3.659757 3.885715 9 H 2.767615 2.371662 1.083808 2.153836 3.549707 10 H 3.874305 3.546012 2.156079 1.083298 2.361915 11 H 2.756814 2.655010 2.890189 2.331977 1.086305 12 H 2.148710 3.394060 3.894087 3.426358 2.151775 13 H 3.400831 3.885725 3.660044 2.544934 1.082266 14 H 3.336023 3.549272 2.153833 1.083801 2.371904 15 H 3.395509 2.362117 1.083302 2.156039 3.545996 16 H 2.162843 1.086316 2.332191 2.890643 2.655186 6 7 8 9 10 6 C 0.000000 7 H 2.148698 0.000000 8 H 3.400852 2.481393 0.000000 9 H 3.336662 3.157505 2.539363 0.000000 10 H 3.395270 4.824120 4.353015 3.079331 0.000000 11 H 2.162861 3.831894 3.691406 3.771542 2.301183 12 H 1.089497 2.450986 4.278115 4.006852 4.144132 13 H 2.152135 4.278063 4.954999 4.329673 2.572346 14 H 2.767469 4.005847 4.329031 2.480974 1.818806 15 H 3.874569 4.144350 2.572580 1.818791 2.488623 16 H 2.756860 3.092775 1.811124 3.007472 3.239623 11 12 13 14 15 11 H 0.000000 12 H 3.092812 0.000000 13 H 1.811099 2.481433 0.000000 14 H 3.007409 3.157558 2.540034 0.000000 15 H 3.238963 4.824571 4.353003 3.079317 0.000000 16 H 2.088186 3.831914 3.691570 3.771782 2.301561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149913 3.9045896 2.4736251 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644986782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.050549 -0.000045 0.008200 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) = 0.111553098661 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002121400 -0.005654570 -0.002594543 2 6 -0.015782623 -0.003695010 -0.003225716 3 6 0.013991983 0.008131756 0.005649661 4 6 0.013999790 -0.008113923 0.005653107 5 6 -0.015791552 0.003663422 -0.003220525 6 6 0.002109368 0.005666882 -0.002598942 7 1 0.000445030 0.000183705 0.000571720 8 1 -0.000255967 -0.000205419 -0.000173621 9 1 -0.000866046 -0.000321813 -0.000224398 10 1 -0.000810539 0.000324954 -0.000490433 11 1 0.001165818 -0.000424685 0.000491761 12 1 0.000441841 -0.000181972 0.000568125 13 1 -0.000258769 0.000206615 -0.000178792 14 1 -0.000864458 0.000317361 -0.000222844 15 1 -0.000798518 -0.000322691 -0.000485225 16 1 0.001153241 0.000425389 0.000480665 ------------------------------------------------------------------- Cartesian Forces: Max 0.015791552 RMS 0.005060345 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 = 0.000020149 at pt 45 Maximum DWI gradient std dev = 0.028374614 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # 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 1.236871 0.694674 -0.285889 2 6 0 0.317122 1.401655 0.505608 3 6 0 -1.452186 0.705530 -0.236880 4 6 0 -1.450768 -0.708151 -0.237186 5 6 0 0.319830 -1.401102 0.505670 6 6 0 1.238289 -0.692419 -0.285774 7 1 0 1.830207 1.229953 -1.025944 8 1 0 0.228896 2.475427 0.399451 9 1 0 -1.342167 1.236177 -1.175744 10 1 0 -2.031462 -1.243050 0.504970 11 1 0 0.066337 -1.049075 1.502024 12 1 0 1.832842 -1.226620 -1.025632 13 1 0 0.233690 -2.475050 0.399644 14 1 0 -1.339448 -1.238176 -1.176239 15 1 0 -2.033926 1.238896 0.505566 16 1 0 0.064625 1.049297 1.502099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404361 0.000000 3 C 2.689525 2.041159 0.000000 4 C 3.032110 2.851045 1.413682 0.000000 5 C 2.420703 2.802758 2.851196 2.041331 0.000000 6 C 1.387093 2.420740 3.032377 2.689542 1.404344 7 H 1.089152 2.159760 3.416394 3.891424 3.398460 8 H 2.157959 1.082608 2.522596 3.655372 3.879050 9 H 2.781456 2.368030 1.084046 2.161734 3.541839 10 H 3.881009 3.536992 2.163993 1.083568 2.356598 11 H 2.758159 2.657407 2.899713 2.332957 1.086693 12 H 2.143309 3.398519 3.891881 3.416511 2.159754 13 H 3.394624 3.879050 3.655602 2.522871 1.082602 14 H 3.341564 3.541404 2.161734 1.084038 2.368242 15 H 3.408914 2.356675 1.083572 2.163966 3.536914 16 H 2.167214 1.086694 2.333011 2.900026 2.657528 6 7 8 9 10 6 C 0.000000 7 H 2.143299 0.000000 8 H 3.394651 2.479346 0.000000 9 H 3.342197 3.175914 2.546609 0.000000 10 H 3.408775 4.834452 4.352864 3.073515 0.000000 11 H 2.167233 3.833514 3.696513 3.791662 2.330773 12 H 1.089153 2.456575 4.278862 4.021017 4.156424 13 H 2.157960 4.278810 4.950479 4.328784 2.580665 14 H 2.781279 4.020070 4.328204 2.474354 1.818068 15 H 3.881184 4.156576 2.580820 1.818059 2.481948 16 H 2.758179 3.088837 1.810155 3.030648 3.262316 11 12 13 14 15 11 H 0.000000 12 H 3.088868 0.000000 13 H 1.810153 2.479370 0.000000 14 H 3.030691 3.175884 2.547161 0.000000 15 H 3.261725 4.834794 4.352781 3.073541 0.000000 16 H 2.098373 3.833512 3.696622 3.791761 2.330868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259977 3.9383193 2.4886662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406336973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000204 0.000000 0.000165 Rot= 1.000000 -0.000001 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) = 0.107299287654 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-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 0.004044046 -0.010439965 -0.005161677 2 6 -0.032886713 -0.007884596 -0.007421023 3 6 0.029467384 0.016279296 0.012072144 4 6 0.029487436 -0.016232002 0.012078444 5 6 -0.032897583 0.007825486 -0.007417756 6 6 0.004017254 0.010453303 -0.005166911 7 1 0.001043423 0.000454184 0.001255392 8 1 -0.000490200 -0.000407139 -0.000359701 9 1 -0.001762206 -0.000639813 -0.000542397 10 1 -0.001763361 0.000645633 -0.000962544 11 1 0.002359996 -0.000870511 0.001120083 12 1 0.001040498 -0.000451129 0.001252255 13 1 -0.000494231 0.000407092 -0.000362809 14 1 -0.001761305 0.000634188 -0.000541251 15 1 -0.001757016 -0.000646868 -0.000960032 16 1 0.002352579 0.000872841 0.001117784 ------------------------------------------------------------------- Cartesian Forces: Max 0.032897583 RMS 0.010505707 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 = 0.000013460 at pt 17 Maximum DWI gradient std dev = 0.010491252 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # 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 1.238978 0.689320 -0.288615 2 6 0 0.299750 1.397544 0.501581 3 6 0 -1.436592 0.714063 -0.230452 4 6 0 -1.435162 -0.716659 -0.230755 5 6 0 0.302452 -1.397022 0.501643 6 6 0 1.240383 -0.687059 -0.288502 7 1 0 1.837150 1.233027 -1.017909 8 1 0 0.225867 2.473082 0.397220 9 1 0 -1.353053 1.232310 -1.179555 10 1 0 -2.042884 -1.239177 0.499306 11 1 0 0.080872 -1.054390 1.509574 12 1 0 1.839770 -1.229675 -1.017612 13 1 0 0.230639 -2.472705 0.397397 14 1 0 -1.350329 -1.234342 -1.180043 15 1 0 -2.045311 1.235011 0.499912 16 1 0 0.079124 1.054632 1.509630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417088 0.000000 3 C 2.676316 2.004470 0.000000 4 C 3.021779 2.831269 1.430722 0.000000 5 C 2.419589 2.794567 2.831416 2.004646 0.000000 6 C 1.376380 2.419626 3.022037 2.676331 1.417071 7 H 1.088713 2.167836 3.406875 3.889590 3.403159 8 H 2.163000 1.083112 2.500378 3.650728 3.872270 9 H 2.794143 2.363319 1.084599 2.169203 3.532777 10 H 3.887227 3.527071 2.171470 1.084131 2.350642 11 H 2.759568 2.660063 2.908232 2.332631 1.087390 12 H 2.138909 3.403217 3.890024 3.406980 2.167830 13 H 3.389065 3.872267 3.650937 2.500633 1.083106 14 H 3.346584 3.532342 2.169204 1.084592 2.363518 15 H 3.421418 2.350686 1.084139 2.171444 3.526980 16 H 2.170806 1.087395 2.332652 2.908517 2.660173 6 7 8 9 10 6 C 0.000000 7 H 2.138901 0.000000 8 H 3.389092 2.477208 0.000000 9 H 3.347217 3.194296 2.553179 0.000000 10 H 3.421303 4.844419 4.351841 3.066381 0.000000 11 H 2.170823 3.834704 3.701542 3.810059 2.359052 12 H 1.088714 2.462703 4.279818 4.035061 4.168469 13 H 2.163000 4.279768 4.945789 4.326892 2.588606 14 H 2.793949 4.034132 4.326331 2.466654 1.816554 15 H 3.887381 4.168607 2.588747 1.816545 2.474190 16 H 2.759581 3.083980 1.808588 3.051953 3.284087 11 12 13 14 15 11 H 0.000000 12 H 3.084009 0.000000 13 H 1.808586 2.477232 0.000000 14 H 3.052008 3.194235 2.553687 0.000000 15 H 3.283508 4.844730 4.351737 3.066423 0.000000 16 H 2.109023 3.834695 3.701638 3.810128 2.359087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372417 3.9731581 2.5035589 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270069584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000157 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) = 0.100380371957 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=9.21D-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=9.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004990502 -0.012402250 -0.006879066 2 6 -0.046254583 -0.011463252 -0.011342640 3 6 0.041934232 0.021974213 0.017440515 4 6 0.041964753 -0.021903749 0.017447321 5 6 -0.046270634 0.011378999 -0.011343350 6 6 0.004960074 0.012417038 -0.006884670 7 1 0.001587078 0.000716904 0.001898551 8 1 -0.000731298 -0.000572881 -0.000531814 9 1 -0.002317859 -0.000967715 -0.000666621 10 1 -0.002374834 0.000976414 -0.001338881 11 1 0.003177729 -0.001233313 0.001422903 12 1 0.001584495 -0.000712579 0.001895584 13 1 -0.000735912 0.000572517 -0.000534822 14 1 -0.002317153 0.000960832 -0.000665141 15 1 -0.002367619 -0.000979228 -0.001337308 16 1 0.003171029 0.001238050 0.001419438 ------------------------------------------------------------------- Cartesian Forces: Max 0.046270634 RMS 0.014729975 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 = 0.006504638 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78381 # 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 1.240728 0.684974 -0.291139 2 6 0 0.282284 1.393156 0.497102 3 6 0 -1.420644 0.722147 -0.223773 4 6 0 -1.419202 -0.724716 -0.224074 5 6 0 0.284980 -1.392666 0.497164 6 6 0 1.242123 -0.682707 -0.291028 7 1 0 1.844540 1.236434 -1.009121 8 1 0 0.222353 2.470516 0.394719 9 1 0 -1.362979 1.227921 -1.182509 10 1 0 -2.053341 -1.234769 0.493572 11 1 0 0.094655 -1.059805 1.515856 12 1 0 1.847151 -1.233062 -1.008836 13 1 0 0.227106 -2.470142 0.394883 14 1 0 -1.360252 -1.229982 -1.182991 15 1 0 -2.055738 1.230590 0.494183 16 1 0 0.092880 1.060068 1.515899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428797 0.000000 3 C 2.662483 1.967200 0.000000 4 C 3.011137 2.810788 1.446863 0.000000 5 C 2.418979 2.785822 2.810931 1.967378 0.000000 6 C 1.367682 2.419018 3.011389 2.662498 1.428779 7 H 1.088207 2.175756 3.397453 3.887727 3.407827 8 H 2.166945 1.083873 2.477654 3.645150 3.865048 9 H 2.805107 2.356965 1.085499 2.175903 3.522009 10 H 3.892567 3.515842 2.178167 1.085036 2.343649 11 H 2.760972 2.662720 2.915097 2.330538 1.088464 12 H 2.135813 3.407885 3.888142 3.397548 2.175750 13 H 3.384200 3.865043 3.645342 2.477892 1.083866 14 H 3.350754 3.521574 2.175903 1.085491 2.357154 15 H 3.432363 2.343668 1.085044 2.178140 3.515741 16 H 2.173393 1.088470 2.330537 2.915364 2.662822 6 7 8 9 10 6 C 0.000000 7 H 2.135806 0.000000 8 H 3.384228 2.474917 0.000000 9 H 3.351387 3.212214 2.558314 0.000000 10 H 3.432266 4.853701 4.349448 3.057891 0.000000 11 H 2.173411 3.835403 3.706268 3.826169 2.385282 12 H 1.088208 2.469497 4.280938 4.048646 4.179841 13 H 2.166946 4.280891 4.940660 4.323449 2.595443 14 H 2.804899 4.047732 4.322904 2.457905 1.814182 15 H 3.892704 4.179967 2.595575 1.814172 2.465361 16 H 2.760979 3.078172 1.806426 3.070685 3.304194 11 12 13 14 15 11 H 0.000000 12 H 3.078202 0.000000 13 H 1.806426 2.474943 0.000000 14 H 3.070748 3.212129 2.558786 0.000000 15 H 3.303621 4.853987 4.349327 3.057945 0.000000 16 H 2.119873 3.835387 3.706355 3.826215 2.385275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499082 4.0104207 2.5189163 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346049893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916068161777E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-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 0.004816332 -0.011838672 -0.007524662 2 6 -0.054792239 -0.014290902 -0.014760423 3 6 0.050486872 0.024514090 0.021327996 4 6 0.050522809 -0.024428372 0.021336779 5 6 -0.054814474 0.014191203 -0.014763297 6 6 0.004787536 0.011853165 -0.007530340 7 1 0.001976939 0.000929584 0.002429097 8 1 -0.001002126 -0.000721372 -0.000700706 9 1 -0.002451902 -0.001256377 -0.000578601 10 1 -0.002532656 0.001269127 -0.001561606 11 1 0.003509110 -0.001455454 0.001371839 12 1 0.001974907 -0.000924412 0.002426276 13 1 -0.001007093 0.000720508 -0.000703619 14 1 -0.002451525 0.001248911 -0.000577027 15 1 -0.002524969 -0.001272041 -0.001560183 16 1 0.003502478 0.001461014 0.001368475 ------------------------------------------------------------------- Cartesian Forces: Max 0.054814474 RMS 0.017435793 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 = 0.000018829 at pt 45 Maximum DWI gradient std dev = 0.004531668 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04507 # 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 1.242090 0.681555 -0.293441 2 6 0 0.264776 1.388483 0.492149 3 6 0 -1.404363 0.729704 -0.216846 4 6 0 -1.402910 -0.732246 -0.217144 5 6 0 0.267465 -1.388025 0.492209 6 6 0 1.243476 -0.679284 -0.293332 7 1 0 1.852248 1.240141 -0.999589 8 1 0 0.218207 2.467711 0.391880 9 1 0 -1.371671 1.223057 -1.184514 10 1 0 -2.062525 -1.229875 0.487911 11 1 0 0.107391 -1.065206 1.520755 12 1 0 1.854853 -1.236749 -0.999314 13 1 0 0.222941 -2.467340 0.392034 14 1 0 -1.368943 -1.225145 -1.184989 15 1 0 -2.064893 1.225685 0.488528 16 1 0 0.105592 1.065489 1.520785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439458 0.000000 3 C 2.647998 1.929427 0.000000 4 C 3.000113 2.789581 1.461951 0.000000 5 C 2.418739 2.776509 2.789721 1.929606 0.000000 6 C 1.360840 2.418779 3.000358 2.648012 1.439439 7 H 1.087638 2.183427 3.388030 3.885689 3.412368 8 H 2.169874 1.084876 2.454373 3.638496 3.857355 9 H 2.814068 2.348728 1.086667 2.181740 3.509404 10 H 3.896737 3.503163 2.183990 1.086200 2.335355 11 H 2.762250 2.665219 2.919994 2.326406 1.089836 12 H 2.133922 3.412425 3.886088 3.388116 2.183421 13 H 3.379953 3.857349 3.638674 2.454596 1.084868 14 H 3.353782 3.508971 2.181740 1.086659 2.348905 15 H 3.441466 2.335354 1.086209 2.183962 3.503054 16 H 2.174960 1.089843 2.326388 2.920245 2.665315 6 7 8 9 10 6 C 0.000000 7 H 2.133915 0.000000 8 H 3.379981 2.472490 0.000000 9 H 3.354415 3.229263 2.561619 0.000000 10 H 3.441386 4.862005 4.345469 3.048141 0.000000 11 H 2.174980 3.835529 3.710545 3.839564 2.408821 12 H 1.087639 2.476891 4.282179 4.061453 4.190195 13 H 2.169876 4.282134 4.935053 4.318255 2.600744 14 H 2.813849 4.060552 4.317724 2.448204 1.810987 15 H 3.896861 4.190310 2.600868 1.810976 2.455562 16 H 2.762252 3.071416 1.803700 3.086386 3.322087 11 12 13 14 15 11 H 0.000000 12 H 3.071449 0.000000 13 H 1.803702 2.472517 0.000000 14 H 3.086453 3.229159 2.562059 0.000000 15 H 3.321520 4.862269 4.345335 3.048209 0.000000 16 H 2.130696 3.835507 3.710625 3.839593 2.408781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643638 4.0504162 2.5348964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671674332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817298740179E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-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 0.003928081 -0.010023627 -0.007429399 2 6 -0.059502972 -0.016388706 -0.017602348 3 6 0.055816832 0.024769448 0.023950696 4 6 0.055854842 -0.024674705 0.023961851 5 6 -0.059531297 0.016281032 -0.017607071 6 6 0.003903285 0.010036535 -0.007435011 7 1 0.002220743 0.001087815 0.002846010 8 1 -0.001282225 -0.000845968 -0.000862811 9 1 -0.002277768 -0.001481544 -0.000367021 10 1 -0.002362248 0.001497124 -0.001640594 11 1 0.003469781 -0.001554475 0.001107853 12 1 0.002219253 -0.001082125 0.002843385 13 1 -0.001287369 0.000844539 -0.000865609 14 1 -0.002277826 0.001474144 -0.000365397 15 1 -0.002354372 -0.001499511 -0.001639285 16 1 0.003463261 0.001560025 0.001104751 ------------------------------------------------------------------- Cartesian Forces: Max 0.059531297 RMS 0.018977975 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 = 0.000014007 at pt 45 Maximum DWI gradient std dev = 0.003305072 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30632 # 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 1.243060 0.678927 -0.295521 2 6 0 0.247282 1.383554 0.486730 3 6 0 -1.387798 0.736704 -0.209689 4 6 0 -1.386334 -0.739217 -0.209983 5 6 0 0.249962 -1.383127 0.486789 6 6 0 1.244440 -0.676653 -0.295413 7 1 0 1.860168 1.244105 -0.989315 8 1 0 0.213345 2.464672 0.388657 9 1 0 -1.378942 1.217783 -1.185553 10 1 0 -2.070239 -1.224567 0.482470 11 1 0 0.118866 -1.070506 1.524247 12 1 0 1.862769 -1.240693 -0.989049 13 1 0 0.218061 -2.464307 0.388802 14 1 0 -1.376215 -1.219895 -1.186022 15 1 0 -2.072580 1.220370 0.483091 16 1 0 0.117045 1.070808 1.524267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449134 0.000000 3 C 2.632892 1.891269 0.000000 4 C 2.988672 2.767718 1.475922 0.000000 5 C 2.418743 2.766682 2.767855 1.891447 0.000000 6 C 1.355580 2.418785 2.988913 2.632904 1.449115 7 H 1.087014 2.190789 3.378544 3.883388 3.416723 8 H 2.171935 1.086088 2.430545 3.630737 3.849225 9 H 2.820890 2.338506 1.088038 2.186696 3.494965 10 H 3.899553 3.489014 2.188926 1.087558 2.325616 11 H 2.763310 2.667460 2.922769 2.320115 1.091438 12 H 2.133063 3.416781 3.883772 3.378622 2.190783 13 H 3.376217 3.849218 3.630902 2.430754 1.086080 14 H 3.355461 3.494536 2.186696 1.088028 2.338673 15 H 3.448604 2.325597 1.087568 2.188896 3.488898 16 H 2.175571 1.091446 2.320082 2.923006 2.667550 6 7 8 9 10 6 C 0.000000 7 H 2.133057 0.000000 8 H 3.376245 2.469943 0.000000 9 H 3.356094 3.245156 2.562859 0.000000 10 H 3.448538 4.869148 4.339821 3.037312 0.000000 11 H 2.175592 3.835043 3.714294 3.850027 2.429242 12 H 1.087015 2.484800 4.283504 4.073255 4.199307 13 H 2.171938 4.283462 4.928982 4.311241 2.604237 14 H 2.820661 4.072366 4.310725 2.437679 1.807086 15 H 3.899665 4.199411 2.604354 1.807073 2.444939 16 H 2.763308 3.063757 1.800483 3.098822 3.337409 11 12 13 14 15 11 H 0.000000 12 H 3.063791 0.000000 13 H 1.800488 2.469973 0.000000 14 H 3.098893 3.245034 2.563269 0.000000 15 H 3.336848 4.869394 4.339675 3.037393 0.000000 16 H 2.141315 3.835015 3.714367 3.850040 2.429172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807888 4.0932423 2.5515654 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264199633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712858435663E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 0.002721575 -0.007923855 -0.006934414 2 6 -0.061455114 -0.017771527 -0.019815228 3 6 0.058668154 0.023665215 0.025562746 4 6 0.058706451 -0.023566223 0.025576332 5 6 -0.061489085 0.017661273 -0.019821677 6 6 0.002701114 0.007934590 -0.006939901 7 1 0.002348658 0.001195272 0.003166376 8 1 -0.001545881 -0.000938076 -0.001011759 9 1 -0.001920734 -0.001640011 -0.000109722 10 1 -0.002000161 0.001654713 -0.001606167 11 1 0.003194161 -0.001564991 0.000749844 12 1 0.002347652 -0.001189330 0.003163966 13 1 -0.001551047 0.000936108 -0.001014417 14 1 -0.001921240 0.001633097 -0.000108069 15 1 -0.001992372 -0.001656284 -0.001605010 16 1 0.003187871 0.001570026 0.000747101 ------------------------------------------------------------------- Cartesian Forces: Max 0.061489085 RMS 0.019695239 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 = 0.000010190 at pt 45 Maximum DWI gradient std dev = 0.002476565 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56758 # 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 1.243654 0.676933 -0.297390 2 6 0 0.229849 1.378415 0.480872 3 6 0 -1.371007 0.743147 -0.202323 4 6 0 -1.369532 -0.745632 -0.202613 5 6 0 0.232518 -1.378019 0.480929 6 6 0 1.245028 -0.674656 -0.297284 7 1 0 1.868226 1.248288 -0.978286 8 1 0 0.207739 2.461431 0.385017 9 1 0 -1.384707 1.212160 -1.185676 10 1 0 -2.076402 -1.218923 0.477372 11 1 0 0.128963 -1.075654 1.526388 12 1 0 1.870824 -1.244855 -0.978027 13 1 0 0.212438 -2.461074 0.385153 14 1 0 -1.381982 -1.214294 -1.186140 15 1 0 -2.078717 1.214722 0.477996 16 1 0 0.127122 1.075971 1.526399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457933 0.000000 3 C 2.617226 1.852851 0.000000 4 C 2.976813 2.745313 1.488780 0.000000 5 C 2.418885 2.756435 2.745445 1.853026 0.000000 6 C 1.351589 2.418928 2.977050 2.617237 1.457914 7 H 1.086351 2.197807 3.368964 3.880782 3.420868 8 H 2.173300 1.087475 2.406223 3.621926 3.840728 9 H 2.825562 2.326330 1.089562 2.190797 3.478795 10 H 3.900935 3.473466 2.193008 1.089058 2.314397 11 H 2.764102 2.669407 2.923420 2.311676 1.093221 12 H 2.133044 3.420926 3.881152 3.369036 2.197802 13 H 3.372885 3.840721 3.622079 2.406416 1.087466 14 H 3.355678 3.478370 2.190797 1.089552 2.326485 15 H 3.453779 2.314363 1.089068 2.192979 3.473344 16 H 2.175335 1.093230 2.311631 2.923644 2.669491 6 7 8 9 10 6 C 0.000000 7 H 2.133038 0.000000 8 H 3.372914 2.467292 0.000000 9 H 3.356310 3.259738 2.561960 0.000000 10 H 3.453725 4.875055 4.332533 3.025613 0.000000 11 H 2.175358 3.833945 3.717513 3.857535 2.446343 12 H 1.086351 2.493145 4.284892 4.083935 4.207071 13 H 2.173304 4.284853 4.922507 4.302444 2.605807 14 H 2.825324 4.083058 4.301942 2.426455 1.802640 15 H 3.901037 4.207166 2.605919 1.802626 2.433646 16 H 2.764096 3.055255 1.796873 3.107977 3.350002 11 12 13 14 15 11 H 0.000000 12 H 3.055291 0.000000 13 H 1.796879 2.467325 0.000000 14 H 3.108051 3.259600 2.562342 0.000000 15 H 3.349447 4.875284 4.332376 3.025707 0.000000 16 H 2.151625 3.833912 3.717581 3.857534 2.446247 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992210 4.1388550 2.5689232 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125330956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.606544292883E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443231 -0.006010518 -0.006252713 2 6 -0.061340368 -0.018456781 -0.021366683 3 6 0.059531842 0.021795895 0.026329636 4 6 0.059569621 -0.021696515 0.026345527 5 6 -0.061379343 0.018348013 -0.021374803 6 6 0.001426536 0.006018939 -0.006258080 7 1 0.002387970 0.001257277 0.003405154 8 1 -0.001772074 -0.000992521 -0.001142965 9 1 -0.001476569 -0.001737024 0.000142603 10 1 -0.001547809 0.001745116 -0.001488473 11 1 0.002785256 -0.001517917 0.000374418 12 1 0.002387354 -0.001251280 0.003402970 13 1 -0.001777142 0.000990085 -0.001145474 14 1 -0.001477486 0.001730837 0.000144293 15 1 -0.001540344 -0.001745787 -0.001487496 16 1 0.002779324 0.001522180 0.000372086 ------------------------------------------------------------------- Cartesian Forces: Max 0.061379343 RMS 0.019788426 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= -0.0038919426 Current lowest Hessian eigenvalue = 0.0003087614 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001967755 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82885 # 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 1.243892 0.675426 -0.299069 2 6 0 0.212518 1.373122 0.474607 3 6 0 -1.354048 0.749053 -0.194771 4 6 0 -1.352562 -0.751510 -0.195056 5 6 0 0.215175 -1.372758 0.474662 6 6 0 1.245262 -0.673147 -0.298965 7 1 0 1.876383 1.252658 -0.966462 8 1 0 0.201394 2.458034 0.380928 9 1 0 -1.388964 1.206234 -1.184972 10 1 0 -2.081017 -1.213009 0.472713 11 1 0 0.137651 -1.080638 1.527279 12 1 0 1.878979 -1.249205 -0.966210 13 1 0 0.206076 -2.457685 0.381056 14 1 0 -1.386243 -1.208388 -1.185429 15 1 0 -2.083308 1.208806 0.473340 16 1 0 0.135791 1.080969 1.527283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465977 0.000000 3 C 2.601074 1.814292 0.000000 4 C 2.964547 2.722497 1.500564 0.000000 5 C 2.419085 2.745881 2.722624 1.814462 0.000000 6 C 1.348574 2.419131 2.964780 2.601082 1.465957 7 H 1.085659 2.204459 3.359287 3.877866 3.424800 8 H 2.174141 1.089005 2.381479 3.612162 3.831963 9 H 2.828164 2.312315 1.091206 2.194087 3.461047 10 H 3.900878 3.456643 2.196294 1.090662 2.301743 11 H 2.764612 2.671079 2.922053 2.301195 1.095147 12 H 2.133686 3.424857 3.878223 3.359351 2.204455 13 H 3.369869 3.831955 3.612303 2.381658 1.088996 14 H 3.354399 3.460629 2.194086 1.091196 2.312457 15 H 3.457075 2.301699 1.090672 2.196265 3.456515 16 H 2.174377 1.095156 2.301142 2.922264 2.671158 6 7 8 9 10 6 C 0.000000 7 H 2.133680 0.000000 8 H 3.369898 2.464545 0.000000 9 H 3.355030 3.272980 2.558962 0.000000 10 H 3.457032 4.879729 4.323700 3.013236 0.000000 11 H 2.174401 3.832259 3.720267 3.862207 2.460106 12 H 1.085660 2.501864 4.286338 4.093469 4.213476 13 H 2.174146 4.286301 4.915722 4.291958 2.605459 14 H 2.827918 4.092605 4.291470 2.414623 1.797823 15 H 3.900971 4.213562 2.605566 1.797809 2.421815 16 H 2.764603 3.045965 1.792970 3.113983 3.359864 11 12 13 14 15 11 H 0.000000 12 H 3.046002 0.000000 13 H 1.792978 2.464580 0.000000 14 H 3.114058 3.272827 2.559316 0.000000 15 H 3.359315 4.879942 4.323534 3.013343 0.000000 16 H 2.161607 3.832221 3.720329 3.862194 2.459987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195972 4.1871322 2.5869240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246873309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.501307593257E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228254 -0.004439819 -0.005496777 2 6 -0.059532616 -0.018457011 -0.022230246 3 6 0.058674964 0.019484951 0.026335490 4 6 0.058711862 -0.019388475 0.026353424 5 6 -0.059575778 0.018353025 -0.022239980 6 6 0.000214411 0.004446046 -0.005502020 7 1 0.002359233 0.001278843 0.003571096 8 1 -0.001945263 -0.001006148 -0.001253440 9 1 -0.001013063 -0.001780139 0.000359942 10 1 -0.001074506 0.001774504 -0.001312996 11 1 0.002315523 -0.001437424 0.000027308 12 1 0.002358916 -0.001272955 0.003569133 13 1 -0.001950120 0.001003365 -0.001255782 14 1 -0.001014316 0.001774770 0.000361663 15 1 -0.001067558 -0.001774337 -0.001312240 16 1 0.002310056 0.001440806 0.000025426 ------------------------------------------------------------------- Cartesian Forces: Max 0.059575778 RMS 0.019354899 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660987 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09012 # 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 1.243795 0.674283 -0.300579 2 6 0 0.195326 1.367739 0.467967 3 6 0 -1.336970 0.754444 -0.187054 4 6 0 -1.335474 -0.756873 -0.187334 5 6 0 0.197970 -1.367404 0.468018 6 6 0 1.245162 -0.672003 -0.300476 7 1 0 1.884640 1.257200 -0.953757 8 1 0 0.194321 2.454536 0.376343 9 1 0 -1.391773 1.200021 -1.183543 10 1 0 -2.084147 -1.206867 0.468564 11 1 0 0.144964 -1.085492 1.527043 12 1 0 1.887235 -1.253726 -0.953512 13 1 0 0.198987 -2.454197 0.376462 14 1 0 -1.389056 -1.202191 -1.183995 15 1 0 -2.086414 1.202666 0.469194 16 1 0 0.143085 1.085833 1.527041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473374 0.000000 3 C 2.584505 1.775701 0.000000 4 C 2.951891 2.699397 1.511317 0.000000 5 C 2.419293 2.735144 2.699518 1.775862 0.000000 6 C 1.346286 2.419340 2.952121 2.584509 1.473355 7 H 1.084950 2.210724 3.349533 3.874665 3.428534 8 H 2.174608 1.090653 2.356392 3.601548 3.823040 9 H 2.828824 2.296627 1.092946 2.196596 3.441890 10 H 3.899424 3.438691 2.198829 1.092341 2.287757 11 H 2.764859 2.672550 2.918839 2.288837 1.097186 12 H 2.134843 3.428591 3.875010 3.349589 2.210721 13 H 3.367105 3.823033 3.601679 2.356554 1.090643 14 H 3.351639 3.441480 2.196594 1.092937 2.296757 15 H 3.458617 2.287704 1.092351 2.198802 3.438556 16 H 2.172816 1.097195 2.288778 2.919038 2.672623 6 7 8 9 10 6 C 0.000000 7 H 2.134838 0.000000 8 H 3.367134 2.461698 0.000000 9 H 3.352268 3.284959 2.553967 0.000000 10 H 3.458584 4.883226 4.313443 3.000325 0.000000 11 H 2.172841 3.830020 3.722680 3.864247 2.470636 12 H 1.084950 2.510928 4.287852 4.101912 4.218575 13 H 2.174614 4.287817 4.908735 4.279888 2.603270 14 H 2.828570 4.101061 4.279415 2.402214 1.792798 15 H 3.899509 4.218653 2.603373 1.792783 2.409534 16 H 2.764847 3.035908 1.788876 3.117065 3.367107 11 12 13 14 15 11 H 0.000000 12 H 3.035946 0.000000 13 H 1.788884 2.461736 0.000000 14 H 3.117140 3.284793 2.554295 0.000000 15 H 3.366565 4.883425 4.313271 3.000446 0.000000 16 H 2.171327 3.829979 3.722737 3.864224 2.470497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418000 4.2379266 2.6054962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3615859055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399735473265E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848931 -0.003216902 -0.004719839 2 6 -0.056194510 -0.017769454 -0.022371848 3 6 0.056203100 0.016887893 0.025605363 4 6 0.056238834 -0.016797373 0.025624950 5 6 -0.056240784 0.017673182 -0.022383070 6 6 -0.000860798 0.003221185 -0.004724979 7 1 0.002276907 0.001263367 0.003666953 8 1 -0.002053855 -0.000976688 -0.001341075 9 1 -0.000577438 -0.001776094 0.000525432 10 1 -0.000626839 0.001749109 -0.001100173 11 1 0.001835178 -0.001341744 -0.000264896 12 1 0.002276780 -0.001257716 0.003665211 13 1 -0.002058405 0.000973685 -0.001343246 14 1 -0.000578946 0.001771543 0.000527190 15 1 -0.000620559 -0.001748246 -0.001099652 16 1 0.001830265 0.001344254 -0.000266323 ------------------------------------------------------------------- Cartesian Forces: Max 0.056240784 RMS 0.018427863 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489159 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35140 # 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 1.243379 0.673407 -0.301940 2 6 0 0.178309 1.362333 0.460971 3 6 0 -1.319821 0.759329 -0.179186 4 6 0 -1.318314 -0.761731 -0.179459 5 6 0 0.180939 -1.362027 0.461019 6 6 0 1.244742 -0.671126 -0.301838 7 1 0 1.893045 1.261918 -0.940016 8 1 0 0.186521 2.451000 0.371178 9 1 0 -1.393229 1.193497 -1.181497 10 1 0 -2.085884 -1.200514 0.464982 11 1 0 0.150981 -1.090300 1.525801 12 1 0 1.895640 -1.258423 -0.939777 13 1 0 0.191170 -2.450673 0.371289 14 1 0 -1.390518 -1.195684 -1.181942 15 1 0 -2.088129 1.196316 0.465613 16 1 0 0.149085 1.090649 1.525793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480212 0.000000 3 C 2.567576 1.737184 0.000000 4 C 2.938859 2.676132 1.521061 0.000000 5 C 2.419479 2.724361 2.676246 1.737332 0.000000 6 C 1.344533 2.419527 2.939086 2.567575 1.480194 7 H 1.084229 2.216567 3.339756 3.871231 3.432097 8 H 2.174827 1.092395 2.331033 3.590177 3.814089 9 H 2.827687 2.279460 1.094769 2.198320 3.421486 10 H 3.896632 3.419762 2.200634 1.094074 2.272572 11 H 2.764893 2.673951 2.913995 2.274796 1.099315 12 H 2.136410 3.432155 3.871565 3.339804 2.216566 13 H 3.364559 3.814082 3.590297 2.331178 1.092386 14 H 3.347434 3.421086 2.198316 1.094760 2.279575 15 H 3.458542 2.272515 1.094084 2.200609 3.419621 16 H 2.170755 1.099323 2.274733 2.914182 2.674019 6 7 8 9 10 6 C 0.000000 7 H 2.136405 0.000000 8 H 3.364588 2.458734 0.000000 9 H 3.348060 3.295845 2.547100 0.000000 10 H 3.458516 4.885639 4.301880 2.986964 0.000000 11 H 2.170780 3.827267 3.724946 3.863906 2.478114 12 H 1.084229 2.520342 4.289465 4.109380 4.222468 13 H 2.174834 4.289432 4.901675 4.266315 2.599355 14 H 2.827426 4.108542 4.265857 2.389183 1.787712 15 H 3.896710 4.222540 2.599457 1.787698 2.396831 16 H 2.764878 3.025053 1.784683 3.117488 3.371919 11 12 13 14 15 11 H 0.000000 12 H 3.025091 0.000000 13 H 1.784692 2.458775 0.000000 14 H 3.117562 3.295666 2.547402 0.000000 15 H 3.371383 4.885825 4.301701 2.987099 0.000000 16 H 2.180949 3.827222 3.724998 3.863874 2.477958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656867 4.2910981 2.6245517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217773202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304346673268E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 -0.001741337 -0.002289091 -0.003942032 2 6 -0.051353369 -0.016371263 -0.021743578 3 6 0.052107098 0.014064822 0.024122430 4 6 0.052141152 -0.013983181 0.024143101 5 6 -0.051401278 0.016285443 -0.021756015 6 6 -0.001752000 0.002291777 -0.003947074 7 1 0.002150618 0.001211870 0.003689732 8 1 -0.002088325 -0.000901910 -0.001404114 9 1 -0.000202844 -0.001729059 0.000629934 10 1 -0.000236655 0.001673343 -0.000865794 11 1 0.001379406 -0.001244612 -0.000486953 12 1 0.002150576 -0.001206570 0.003688200 13 1 -0.002092467 0.000898839 -0.001406097 14 1 -0.000204522 0.001725252 0.000631713 15 1 -0.000231157 -0.001671986 -0.000865520 16 1 0.001375104 0.001246325 -0.000487934 ------------------------------------------------------------------- Cartesian Forces: Max 0.052141152 RMS 0.017000867 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431268 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61268 # 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 1.242647 0.672725 -0.303166 2 6 0 0.161511 1.356991 0.453625 3 6 0 -1.302645 0.763696 -0.171169 4 6 0 -1.301126 -0.766072 -0.171435 5 6 0 0.164124 -1.356712 0.453668 6 6 0 1.244006 -0.670443 -0.303067 7 1 0 1.901717 1.266836 -0.924969 8 1 0 0.177958 2.447506 0.365282 9 1 0 -1.393448 1.186592 -1.178932 10 1 0 -2.086330 -1.193927 0.462021 11 1 0 0.155818 -1.095213 1.523658 12 1 0 1.904312 -1.263320 -0.924735 13 1 0 0.182591 -2.447192 0.365386 14 1 0 -1.390744 -1.188793 -1.179369 15 1 0 -2.088554 1.189735 0.462652 16 1 0 0.153906 1.095568 1.523648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486542 0.000000 3 C 2.550335 1.698858 0.000000 4 C 2.925452 2.652811 1.529769 0.000000 5 C 2.419633 2.713704 2.652916 1.698991 0.000000 6 C 1.343168 2.419683 2.925677 2.550328 1.486526 7 H 1.083503 2.221928 3.330060 3.867652 3.435531 8 H 2.174910 1.094211 2.305467 3.578105 3.805270 9 H 2.824893 2.261013 1.096665 2.199198 3.399973 10 H 3.892555 3.400006 2.201677 1.095843 2.256349 11 H 2.764795 2.675501 2.907765 2.259283 1.101512 12 H 2.138321 3.435587 3.867975 3.330098 2.221929 13 H 3.362225 3.805264 3.578214 2.305593 1.094203 14 H 3.341815 3.399586 2.199192 1.096657 2.261111 15 H 3.456975 2.256291 1.095852 2.201656 3.399858 16 H 2.168272 1.101521 2.259221 2.907942 2.675563 6 7 8 9 10 6 C 0.000000 7 H 2.138315 0.000000 8 H 3.362254 2.455621 0.000000 9 H 3.342437 3.305911 2.538467 0.000000 10 H 3.456954 4.887086 4.289102 2.973161 0.000000 11 H 2.168296 3.824031 3.727357 3.861458 2.482749 12 H 1.083503 2.530157 4.291232 4.116055 4.225296 13 H 2.174918 4.291201 4.894700 4.251259 2.593841 14 H 2.824624 4.115231 4.250817 2.375387 1.782703 15 H 3.892627 4.225363 2.593943 1.782689 2.383663 16 H 2.764778 3.013287 1.780485 3.115530 3.374536 11 12 13 14 15 11 H 0.000000 12 H 3.013324 0.000000 13 H 1.780494 2.455664 0.000000 14 H 3.115601 3.305720 2.538743 0.000000 15 H 3.374008 4.887259 4.288915 2.973310 0.000000 16 H 2.190782 3.823983 3.727404 3.861418 2.482580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911027 4.3465335 2.6439839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038136598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217769719592E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002408048 -0.001589880 -0.003163787 2 6 -0.044952358 -0.014219845 -0.020283250 3 6 0.046295853 0.011028274 0.021840282 4 6 0.046327200 -0.010958397 0.021861201 5 6 -0.044999777 0.014147119 -0.020296369 6 6 -0.002418114 0.001591388 -0.003168740 7 1 0.001985717 0.001121931 0.003629765 8 1 -0.002039023 -0.000779270 -0.001440562 9 1 0.000086412 -0.001639093 0.000668691 10 1 0.000073251 0.001548433 -0.000621932 11 1 0.000973511 -0.001156616 -0.000629693 12 1 0.001985648 -0.001117086 0.003628434 13 1 -0.002042648 0.000776282 -0.001442340 14 1 0.000084641 0.001635915 0.000670461 15 1 0.000077887 -0.001546817 -0.000621901 16 1 0.000969848 0.001157664 -0.000630262 ------------------------------------------------------------------- Cartesian Forces: Max 0.046327200 RMS 0.015042940 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509058 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87396 # 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 1.241584 0.672182 -0.304265 2 6 0 0.145001 1.351842 0.445903 3 6 0 -1.285501 0.767484 -0.162993 4 6 0 -1.283970 -0.769834 -0.163251 5 6 0 0.147595 -1.351590 0.445940 6 6 0 1.242939 -0.669900 -0.304168 7 1 0 1.910887 1.272004 -0.908136 8 1 0 0.168529 2.444170 0.358366 9 1 0 -1.392561 1.179161 -1.175937 10 1 0 -2.085583 -1.187039 0.459765 11 1 0 0.159622 -1.100512 1.520693 12 1 0 1.913481 -1.268466 -0.907908 13 1 0 0.173146 -2.443869 0.358462 14 1 0 -1.389866 -1.181376 -1.176365 15 1 0 -2.087787 1.182855 0.460396 16 1 0 0.157694 1.100870 1.520680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492375 0.000000 3 C 2.532824 1.660892 0.000000 4 C 2.911653 2.629551 1.537320 0.000000 5 C 2.419767 2.703433 2.629646 1.661003 0.000000 6 C 1.342083 2.419817 2.911874 2.532808 1.492361 7 H 1.082780 2.226690 3.320643 3.864074 3.438890 8 H 2.174964 1.096083 2.279757 3.565342 3.796828 9 H 2.820561 2.241491 1.098633 2.199070 3.377465 10 H 3.887221 3.379588 2.201845 1.097630 2.239275 11 H 2.764699 2.677579 2.900446 2.242537 1.103757 12 H 2.140548 3.438945 3.864386 3.320669 2.226695 13 H 3.360141 3.796823 3.565440 2.279861 1.096075 14 H 3.334781 3.377094 2.199062 1.098627 2.241570 15 H 3.454013 2.239221 1.097638 2.201829 3.379431 16 H 2.165414 1.103764 2.242479 2.900613 2.677635 6 7 8 9 10 6 C 0.000000 7 H 2.140543 0.000000 8 H 3.360170 2.452308 0.000000 9 H 3.335397 3.315585 2.528109 0.000000 10 H 3.453996 4.887721 4.275159 2.958835 0.000000 11 H 2.165438 3.820336 3.730396 3.857200 2.484754 12 H 1.082779 2.540472 4.293248 4.122213 4.227254 13 H 2.174972 4.293219 4.888042 4.234639 2.586840 14 H 2.820283 4.121406 4.234215 2.360539 1.777914 15 H 3.887286 4.227318 2.586946 1.777902 2.369895 16 H 2.764680 3.000353 1.776386 3.111457 3.375258 11 12 13 14 15 11 H 0.000000 12 H 3.000389 0.000000 13 H 1.776394 2.452353 0.000000 14 H 3.111523 3.315381 2.528357 0.000000 15 H 3.374736 4.887881 4.274966 2.958998 0.000000 16 H 2.201382 3.820286 3.730438 3.857155 2.484575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178687 4.4041506 2.6636426 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061668187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142841778365E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-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 -0.002796807 -0.001056339 -0.002370575 2 6 -0.036896482 -0.011259970 -0.017919673 3 6 0.038627487 0.007784264 0.018695287 4 6 0.038654305 -0.007728951 0.018715224 5 6 -0.036940334 0.011202801 -0.017932549 6 6 -0.002806709 0.001057176 -0.002375440 7 1 0.001782862 0.000985908 0.003467594 8 1 -0.001893457 -0.000606075 -0.001447435 9 1 0.000270321 -0.001500169 0.000639729 10 1 0.000285002 0.001370783 -0.000378163 11 1 0.000636686 -0.001086443 -0.000687166 12 1 0.001782646 -0.000981624 0.003466444 13 1 -0.001896433 0.000603325 -0.001448972 14 1 0.000268530 0.001497484 0.000641430 15 1 0.000288729 -0.001369167 -0.000378358 16 1 0.000633654 0.001086995 -0.000687380 ------------------------------------------------------------------- Cartesian Forces: Max 0.038654305 RMS 0.012512223 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813439 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13523 # 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 1.240151 0.671742 -0.305220 2 6 0 0.128914 1.347128 0.437715 3 6 0 -1.268500 0.770541 -0.154622 4 6 0 -1.266958 -0.772868 -0.154871 5 6 0 0.131488 -1.346900 0.437746 6 6 0 1.241501 -0.669459 -0.305124 7 1 0 1.921030 1.277499 -0.888618 8 1 0 0.158008 2.441201 0.349820 9 1 0 -1.390731 1.170936 -1.172580 10 1 0 -2.083723 -1.179719 0.458386 11 1 0 0.162596 -1.106764 1.516931 12 1 0 1.923623 -1.273937 -0.888397 13 1 0 0.162610 -2.440915 0.349907 14 1 0 -1.388045 -1.173166 -1.172999 15 1 0 -2.085907 1.175543 0.459015 16 1 0 0.160652 1.107125 1.516917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497647 0.000000 3 C 2.515109 1.623602 0.000000 4 C 2.897429 2.606530 1.543410 0.000000 5 C 2.419928 2.694030 2.606612 1.623687 0.000000 6 C 1.341202 2.419976 2.897647 2.515082 1.497636 7 H 1.082077 2.230625 3.311927 3.860784 3.442263 8 H 2.175108 1.097983 2.253995 3.551827 3.789214 9 H 2.814790 2.221128 1.100679 2.197595 3.354072 10 H 3.880610 3.358742 2.200882 1.099417 2.221606 11 H 2.764858 2.680938 2.892473 2.224867 1.106016 12 H 2.143104 3.442315 3.861083 3.311938 2.230634 13 H 3.358410 3.789211 3.551912 2.254073 1.097976 14 H 3.326280 3.353721 2.197584 1.100675 2.221185 15 H 3.449714 2.221559 1.099423 2.200872 3.358573 16 H 2.162188 1.106023 2.224816 2.892631 2.680988 6 7 8 9 10 6 C 0.000000 7 H 2.143098 0.000000 8 H 3.358439 2.448709 0.000000 9 H 3.326887 3.325620 2.515922 0.000000 10 H 3.449699 4.887779 4.260071 2.943785 0.000000 11 H 2.162211 3.816211 3.734999 3.851520 2.484308 12 H 1.082076 2.551437 4.295674 4.128329 4.228654 13 H 2.175115 4.295647 4.882118 4.216195 2.578448 14 H 2.814505 4.127542 4.215792 2.344104 1.773535 15 H 3.880668 4.228718 2.578559 1.773525 2.355263 16 H 2.764836 2.985726 1.772535 3.105520 3.374516 11 12 13 14 15 11 H 0.000000 12 H 2.985760 0.000000 13 H 1.772541 2.448755 0.000000 14 H 3.105578 3.325402 2.516140 0.000000 15 H 3.374000 4.887924 4.259871 2.943962 0.000000 16 H 2.213889 3.816157 3.735037 3.851471 2.484122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456935 4.4638585 2.6832392 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264799145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.826037654764E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-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 -0.002820012 -0.000633555 -0.001530034 2 6 -0.027128934 -0.007448289 -0.014592157 3 6 0.028965696 0.004394155 0.014630155 4 6 0.028985150 -0.004355938 0.014647342 5 6 -0.027164831 0.007408725 -0.014603319 6 6 -0.002829957 0.000634363 -0.001534799 7 1 0.001534829 0.000786973 0.003166134 8 1 -0.001632078 -0.000381080 -0.001419198 9 1 0.000328360 -0.001296445 0.000544312 10 1 0.000382754 0.001129423 -0.000143544 11 1 0.000384608 -0.001041903 -0.000655771 12 1 0.001534330 -0.000783371 0.003165130 13 1 -0.001634234 0.000378732 -0.001420436 14 1 0.000326618 0.001294121 0.000545836 15 1 0.000385554 -0.001128074 -0.000143928 16 1 0.000382148 0.001042164 -0.000655725 ------------------------------------------------------------------- Cartesian Forces: Max 0.028985150 RMS 0.009380783 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625287 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39645 # 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 1.238272 0.671382 -0.305923 2 6 0 0.113606 1.343453 0.428808 3 6 0 -1.251976 0.772502 -0.145969 4 6 0 -1.250423 -0.774808 -0.146207 5 6 0 0.116158 -1.343247 0.428833 6 6 0 1.239615 -0.669099 -0.305831 7 1 0 1.933255 1.283369 -0.864511 8 1 0 0.145934 2.439099 0.338108 9 1 0 -1.388295 1.161418 -1.168887 10 1 0 -2.080800 -1.171755 0.458340 11 1 0 0.165095 -1.115410 1.512281 12 1 0 1.935843 -1.279778 -0.864297 13 1 0 0.150522 -2.438830 0.338187 14 1 0 -1.385623 -1.163666 -1.169294 15 1 0 -2.082964 1.167587 0.458964 16 1 0 0.163133 1.115773 1.512267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502127 0.000000 3 C 2.497428 1.587819 0.000000 4 C 2.882808 2.584231 1.547311 0.000000 5 C 2.420276 2.686701 2.584295 1.587872 0.000000 6 C 1.340481 2.420322 2.883019 2.497388 1.502119 7 H 1.081457 2.233251 3.304994 3.858479 3.445822 8 H 2.175500 1.099869 2.228459 3.537453 3.783551 9 H 2.807792 2.200334 1.102814 2.194050 3.330080 10 H 3.872659 3.338048 2.198243 1.101167 2.203839 11 H 2.765899 2.687484 2.884804 2.206872 1.108226 12 H 2.146023 3.445869 3.858761 3.304987 2.233263 13 H 3.357306 3.783549 3.537522 2.228510 1.099864 14 H 3.316268 3.329754 2.194037 1.102813 2.200364 15 H 3.444109 2.203805 1.101171 2.198240 3.337864 16 H 2.158523 1.108231 2.206834 2.884956 2.687529 6 7 8 9 10 6 C 0.000000 7 H 2.146017 0.000000 8 H 3.357334 2.444693 0.000000 9 H 3.316861 3.337695 2.501472 0.000000 10 H 3.444093 4.887761 4.243945 2.927649 0.000000 11 H 2.158545 3.811780 3.743471 3.845208 2.481534 12 H 1.081456 2.563148 4.298791 4.135469 4.230183 13 H 2.175508 4.298766 4.877931 4.195357 2.568796 14 H 2.807497 4.134709 4.194978 2.325085 1.769895 15 H 3.872707 4.230250 2.568917 1.769888 2.339344 16 H 2.765874 2.968248 1.769219 3.097998 3.373244 11 12 13 14 15 11 H 0.000000 12 H 2.968280 0.000000 13 H 1.769223 2.444737 0.000000 14 H 3.098047 3.337460 2.501656 0.000000 15 H 3.372732 4.887886 4.243736 2.927841 0.000000 16 H 2.231183 3.811722 3.743504 3.845159 2.481347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737240 4.5252246 2.7019270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8574948132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400321059126E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002302754 -0.000274216 -0.000578176 2 6 -0.015863541 -0.002851258 -0.010327613 3 6 0.017372627 0.001136351 0.009674817 4 6 0.017381165 -0.001116960 0.009686924 5 6 -0.015885742 0.002830238 -0.010334994 6 6 -0.002312548 0.000275862 -0.000582802 7 1 0.001214124 0.000489764 0.002651353 8 1 -0.001221164 -0.000112225 -0.001343496 9 1 0.000233192 -0.000994266 0.000392314 10 1 0.000351792 0.000802005 0.000069381 11 1 0.000229349 -0.001029473 -0.000538163 12 1 0.001213200 -0.000487016 0.002650427 13 1 -0.001222279 0.000110459 -0.001344333 14 1 0.000231572 0.000992218 0.000393482 15 1 0.000353681 -0.000801157 0.000068876 16 1 0.000227326 0.001029675 -0.000537997 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381165 RMS 0.005718798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005012847 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65738 # 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 1.236033 0.671112 -0.305740 2 6 0 0.100535 1.343010 0.418393 3 6 0 -1.237610 0.772497 -0.136921 4 6 0 -1.236053 -0.774791 -0.137147 5 6 0 0.103071 -1.342819 0.418412 6 6 0 1.237364 -0.668825 -0.305654 7 1 0 1.950613 1.288977 -0.831618 8 1 0 0.131769 2.439626 0.318145 9 1 0 -1.386905 1.149929 -1.164669 10 1 0 -2.076944 -1.163179 0.461264 11 1 0 0.168064 -1.131507 1.506312 12 1 0 1.953184 -1.285348 -0.831418 13 1 0 0.136350 -2.439377 0.318215 14 1 0 -1.384255 -1.152205 -1.165062 15 1 0 -2.079086 1.159019 0.461880 16 1 0 0.166072 1.131874 1.506299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505049 0.000000 3 C 2.481469 1.557078 0.000000 4 C 2.868845 2.565185 1.547288 0.000000 5 C 2.421553 2.685831 2.565226 1.557099 0.000000 6 C 1.339939 2.421592 2.869038 2.481414 1.505045 7 H 1.081170 2.233436 3.303653 3.859569 3.449977 8 H 2.176298 1.101631 2.204904 3.522883 3.783883 9 H 2.801220 2.180790 1.104994 2.187031 3.307562 10 H 3.863772 3.320277 2.192977 1.102741 2.187823 11 H 2.770113 2.703953 2.881208 2.190833 1.110137 12 H 2.149041 3.450014 3.859821 3.303621 2.233449 13 H 3.357644 3.783884 3.522932 2.204925 1.101629 14 H 3.305878 3.307270 2.187020 1.104995 2.180793 15 H 3.437631 2.187806 1.102744 2.192979 3.320074 16 H 2.154206 1.110140 2.190810 2.881362 2.703993 6 7 8 9 10 6 C 0.000000 7 H 2.149036 0.000000 8 H 3.357668 2.440111 0.000000 9 H 3.306443 3.356976 2.483632 0.000000 10 H 3.437613 4.889359 4.228369 2.910375 0.000000 11 H 2.154227 3.808167 3.763781 3.841486 2.476527 12 H 1.081168 2.574326 4.302845 4.147026 4.234132 13 H 2.176304 4.302824 4.879006 4.171615 2.558869 14 H 2.800915 4.146312 4.171269 2.302136 1.767731 15 H 3.863802 4.234206 2.559003 1.767727 2.322199 16 H 2.770083 2.945356 1.767230 3.089682 3.374980 11 12 13 14 15 11 H 0.000000 12 H 2.945386 0.000000 13 H 1.767231 2.440149 0.000000 14 H 3.089718 3.356716 2.483780 0.000000 15 H 3.374467 4.889453 4.228150 2.910582 0.000000 16 H 2.263382 3.808103 3.763810 3.841445 2.476345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972956 4.5841387 2.7155799 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561328075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.165555925571E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000900080 0.000047656 0.000586588 2 6 -0.004776611 0.001778697 -0.005696564 3 6 0.005269236 -0.000923246 0.004423081 4 6 0.005265801 0.000925100 0.004428197 5 6 -0.004780583 -0.001783686 -0.005698424 6 6 -0.000908519 -0.000044040 0.000582283 7 1 0.000732407 0.000038811 0.001786794 8 1 -0.000623986 0.000131607 -0.001187364 9 1 -0.000044302 -0.000541658 0.000228303 10 1 0.000193630 0.000368834 0.000235157 11 1 0.000159360 -0.001036135 -0.000374937 12 1 0.000731016 -0.000037256 0.001785797 13 1 -0.000623913 -0.000132571 -0.001187635 14 1 -0.000045655 0.000539944 0.000228883 15 1 0.000194669 -0.000368549 0.000234653 16 1 0.000157529 0.001036492 -0.000374813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698424 RMS 0.002190676 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 = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014469825 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 = 3.91530 # 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 1.235797 0.670989 -0.301981 2 6 0 0.095003 1.351082 0.406029 3 6 0 -1.232822 0.770749 -0.128960 4 6 0 -1.231278 -0.773050 -0.129178 5 6 0 0.097542 -1.350896 0.406046 6 6 0 1.237107 -0.668691 -0.301907 7 1 0 1.973428 1.289291 -0.795029 8 1 0 0.120687 2.446619 0.281358 9 1 0 -1.394359 1.140380 -1.159178 10 1 0 -2.073512 -1.157582 0.471292 11 1 0 0.172263 -1.165180 1.498704 12 1 0 1.975956 -1.285610 -0.794859 13 1 0 0.125285 -2.446388 0.281429 14 1 0 -1.391745 -1.142706 -1.159557 15 1 0 -2.075630 1.153426 0.471893 16 1 0 0.170211 1.165564 1.498691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505063 0.000000 3 C 2.476684 1.544706 0.000000 4 C 2.863838 2.560743 1.543800 0.000000 5 C 2.425891 2.701979 2.560757 1.544711 0.000000 6 C 1.339681 2.425914 2.863992 2.476621 1.505061 7 H 1.081431 2.230435 3.315505 3.868688 3.454289 8 H 2.176377 1.102907 2.192917 3.516052 3.799632 9 H 2.805857 2.170822 1.106377 2.179154 3.298810 10 H 3.859164 3.316642 2.187584 1.103534 2.180619 11 H 2.783000 2.744355 2.893333 2.184878 1.110845 12 H 2.149197 3.454311 3.868888 3.315449 2.230443 13 H 3.360304 3.799634 3.516083 2.192925 1.102906 14 H 3.305889 3.298554 2.179151 1.106380 2.170813 15 H 3.434701 2.180608 1.103536 2.187585 3.316420 16 H 2.149999 1.110848 2.184863 2.893502 2.744398 6 7 8 9 10 6 C 0.000000 7 H 2.149193 0.000000 8 H 3.360320 2.435296 0.000000 9 H 3.306398 3.390688 2.465110 0.000000 10 H 3.434684 4.895761 4.223843 2.898329 0.000000 11 H 2.150022 3.811802 3.811783 3.851526 2.469643 12 H 1.081429 2.574902 4.304626 4.168595 4.244729 13 H 2.176381 4.304613 4.893009 4.153260 2.555734 14 H 2.805551 4.167958 4.152944 2.283087 1.767681 15 H 3.859159 4.244811 2.555868 1.767680 2.311010 16 H 2.782968 2.920283 1.767896 3.084280 3.389225 11 12 13 14 15 11 H 0.000000 12 H 2.920316 0.000000 13 H 1.767897 2.435320 0.000000 14 H 3.084312 3.390403 2.465239 0.000000 15 H 3.388702 4.895805 4.223620 2.898543 0.000000 16 H 2.330745 3.811737 3.811816 3.851506 2.469467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963264 4.6134884 2.7083709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165233246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587866381011E-03 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623038 0.000149297 0.001532750 2 6 -0.000441636 0.003137552 -0.003416875 3 6 -0.000126551 -0.000309146 0.001843856 4 6 -0.000131095 0.000305024 0.001845628 5 6 -0.000437515 -0.003137400 -0.003416716 6 6 0.000617998 -0.000144667 0.001529209 7 1 0.000260516 -0.000239749 0.000836662 8 1 -0.000155127 0.000055052 -0.000940519 9 1 -0.000301450 -0.000150450 0.000177906 10 1 0.000075724 0.000070473 0.000304622 11 1 0.000069680 -0.000932532 -0.000337024 12 1 0.000259436 0.000240138 0.000835586 13 1 -0.000154790 -0.000055396 -0.000940366 14 1 -0.000302338 0.000149179 0.000178126 15 1 0.000076197 -0.000070318 0.000304191 16 1 0.000067912 0.000932943 -0.000337036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416875 RMS 0.001135576 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029664647 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16565 # 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 1.238614 0.670880 -0.295368 2 6 0 0.093774 1.361882 0.393589 3 6 0 -1.234623 0.770239 -0.122824 4 6 0 -1.233092 -0.772555 -0.123036 5 6 0 0.096329 -1.361696 0.393605 6 6 0 1.239909 -0.668567 -0.295307 7 1 0 1.991012 1.285367 -0.770910 8 1 0 0.116298 2.454589 0.240678 9 1 0 -1.410103 1.136411 -1.152446 10 1 0 -2.070502 -1.155426 0.485886 11 1 0 0.174450 -1.203545 1.490340 12 1 0 1.993500 -1.281646 -0.770774 13 1 0 0.120921 -2.454365 0.240757 14 1 0 -1.407521 -1.138792 -1.152815 15 1 0 -2.072602 1.151278 0.486466 16 1 0 0.172325 1.203946 1.490327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504262 0.000000 3 C 2.481238 1.543167 0.000000 4 C 2.867496 2.565794 1.542794 0.000000 5 C 2.431226 2.723579 2.565790 1.543168 0.000000 6 C 1.339448 2.431241 2.867616 2.481175 1.504262 7 H 1.081589 2.227425 3.330178 3.879385 3.457290 8 H 2.174525 1.103584 2.189556 3.516760 3.819400 9 H 2.822588 2.168573 1.106795 2.176044 3.301538 10 H 3.859533 3.321062 2.185728 1.103916 2.178582 11 H 2.799048 2.791199 2.912664 2.184013 1.110829 12 H 2.146676 3.457303 3.879542 3.330111 2.227430 13 H 3.362116 3.819403 3.516783 2.189563 1.103583 14 H 3.318457 3.301307 2.176045 1.106797 2.168564 15 H 3.436015 2.178570 1.103918 2.185727 3.320832 16 H 2.147054 1.110833 2.184001 2.912850 2.791253 6 7 8 9 10 6 C 0.000000 7 H 2.146674 0.000000 8 H 3.362126 2.430008 0.000000 9 H 3.318915 3.425688 2.451180 0.000000 10 H 3.436003 4.902336 4.227816 2.893575 0.000000 11 H 2.147077 3.822019 3.866133 3.869176 2.459889 12 H 1.081588 2.567014 4.301904 4.192516 4.255730 13 H 2.174529 4.301896 4.908957 4.144723 2.559232 14 H 2.822290 4.191947 4.144422 2.275205 1.767813 15 H 3.859500 4.255811 2.559359 1.767811 2.306705 16 H 2.799024 2.903006 1.768862 3.081053 3.406730 11 12 13 14 15 11 H 0.000000 12 H 2.903046 0.000000 13 H 1.768862 2.430025 0.000000 14 H 3.081087 3.425392 2.451309 0.000000 15 H 3.406201 4.902342 4.227598 2.893786 0.000000 16 H 2.407492 3.821966 3.866175 3.869178 2.459717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809624 4.6164881 2.6887157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094947357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.138017662636E-03 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 0.000772360 0.000065112 0.001579282 2 6 -0.000194387 0.002408256 -0.002750042 3 6 -0.000514518 0.000000490 0.001321636 4 6 -0.000516957 -0.000003490 0.001323092 5 6 -0.000190542 -0.002408080 -0.002750291 6 6 0.000769733 -0.000061929 0.001576516 7 1 0.000217657 -0.000129329 0.000457471 8 1 -0.000065670 -0.000061909 -0.000736904 9 1 -0.000315306 -0.000065291 0.000180536 10 1 0.000087133 0.000042733 0.000275938 11 1 0.000014545 -0.000741627 -0.000326707 12 1 0.000217112 0.000129684 0.000456728 13 1 -0.000065639 0.000061633 -0.000736764 14 1 -0.000315911 0.000064308 0.000180771 15 1 0.000087368 -0.000042478 0.000275550 16 1 0.000013023 0.000741916 -0.000326812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750291 RMS 0.000917556 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 = 0.025171988 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42626 # 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 1.242438 0.670734 -0.287918 2 6 0 0.092779 1.372151 0.380546 3 6 0 -1.237371 0.770038 -0.116797 4 6 0 -1.235851 -0.772366 -0.117002 5 6 0 0.095352 -1.371964 0.380561 6 6 0 1.243724 -0.668409 -0.287869 7 1 0 2.007261 1.281496 -0.749361 8 1 0 0.113027 2.461092 0.199076 9 1 0 -1.428734 1.133809 -1.144678 10 1 0 -2.066819 -1.153376 0.502511 11 1 0 0.175523 -1.242075 1.480878 12 1 0 2.009720 -1.277739 -0.749256 13 1 0 0.117670 -2.460876 0.199164 14 1 0 -1.426182 -1.136245 -1.145038 15 1 0 -2.068907 1.149240 0.503066 16 1 0 0.173318 1.242490 1.480866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.487690 1.542463 0.000000 4 C 2.872920 2.571335 1.542405 0.000000 5 C 2.436244 2.744116 2.571321 1.542462 0.000000 6 C 1.339144 2.436255 2.873017 2.487628 1.503511 7 H 1.082087 2.224893 3.345051 3.890501 3.460197 8 H 2.172122 1.104145 2.187011 3.517759 3.837391 9 H 2.843174 2.167514 1.107017 2.174126 3.305766 10 H 3.860485 3.325211 2.184273 1.104298 2.176612 11 H 2.815277 2.837561 2.932138 2.183076 1.110854 12 H 2.144318 3.460206 3.890629 3.344978 2.224897 13 H 3.362936 3.837396 3.517779 2.187017 1.104143 14 H 3.334871 3.305556 2.174130 1.107019 2.167506 15 H 3.437969 2.176600 1.104299 2.184271 3.324981 16 H 2.144415 1.110856 2.183068 2.932334 2.837625 6 7 8 9 10 6 C 0.000000 7 H 2.144316 0.000000 8 H 3.362941 2.424686 0.000000 9 H 3.335287 3.461813 2.438110 0.000000 10 H 3.437963 4.908555 4.231806 2.889913 0.000000 11 H 2.144437 3.833750 3.919231 3.887417 2.448095 12 H 1.082086 2.559235 4.298329 4.218399 4.266211 13 H 2.172127 4.298325 4.921970 4.137516 2.563897 14 H 2.842887 4.217886 4.137226 2.270056 1.767802 15 H 3.860434 4.266287 2.564020 1.767801 2.302617 16 H 2.815267 2.887694 1.769636 3.077639 3.422801 11 12 13 14 15 11 H 0.000000 12 H 2.887741 0.000000 13 H 1.769637 2.424699 0.000000 14 H 3.077677 3.461515 2.438238 0.000000 15 H 3.422276 4.908537 4.231597 2.890118 0.000000 16 H 2.484566 3.833714 3.919283 3.887435 2.447930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664738 4.6144400 2.6679525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857918063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715507689478E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 0.000645624 0.000061114 0.001281125 2 6 -0.000137580 0.001726544 -0.002148383 3 6 -0.000454448 0.000026419 0.001008229 4 6 -0.000455830 -0.000028221 0.001009443 5 6 -0.000134501 -0.001726548 -0.002148728 6 6 0.000644401 -0.000059052 0.001279227 7 1 0.000156384 -0.000088180 0.000344957 8 1 -0.000045106 -0.000124237 -0.000555399 9 1 -0.000255708 -0.000046716 0.000171197 10 1 0.000091054 0.000038320 0.000213983 11 1 0.000000548 -0.000566442 -0.000314894 12 1 0.000156103 0.000088433 0.000344483 13 1 -0.000045273 0.000123995 -0.000555346 14 1 -0.000256145 0.000046005 0.000171434 15 1 0.000091145 -0.000038026 0.000213673 16 1 -0.000000670 0.000566592 -0.000315002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148728 RMS 0.000705616 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 = 0.033008748 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68753 # 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 1.246511 0.670578 -0.280286 2 6 0 0.091788 1.381748 0.367243 3 6 0 -1.240313 0.769835 -0.110742 4 6 0 -1.238800 -0.772173 -0.110939 5 6 0 0.094379 -1.381562 0.367256 6 6 0 1.247790 -0.668242 -0.280248 7 1 0 2.023174 1.277959 -0.727451 8 1 0 0.109915 2.466157 0.157440 9 1 0 -1.448121 1.131551 -1.136335 10 1 0 -2.062676 -1.151323 0.519745 11 1 0 0.176335 -1.280144 1.470499 12 1 0 2.025612 -1.274167 -0.727370 13 1 0 0.114573 -2.465949 0.157531 14 1 0 -1.445597 -1.134040 -1.136685 15 1 0 -2.064753 1.147203 0.520275 16 1 0 0.174050 1.280568 1.470488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.494572 1.541882 0.000000 4 C 2.878712 2.576528 1.542009 0.000000 5 C 2.440901 2.763311 2.576509 1.541880 0.000000 6 C 1.338821 2.440910 2.878794 2.494513 1.502811 7 H 1.082624 2.222472 3.359892 3.901744 3.462902 8 H 2.169690 1.104667 2.184615 3.518215 3.853466 9 H 2.864674 2.166718 1.107187 2.172422 3.309959 10 H 3.861359 3.328877 2.182807 1.104667 2.174661 11 H 2.831227 2.882705 2.951209 2.182107 1.110922 12 H 2.142176 3.462909 3.901852 3.359818 2.222477 13 H 3.363149 3.853474 3.518236 2.184622 1.104666 14 H 3.352239 3.309764 2.172427 1.107188 2.166710 15 H 3.439846 2.174649 1.104668 2.182804 3.328652 16 H 2.141838 1.110924 2.182100 2.951407 2.882777 6 7 8 9 10 6 C 0.000000 7 H 2.142175 0.000000 8 H 3.363151 2.419795 0.000000 9 H 3.352622 3.498359 2.425387 0.000000 10 H 3.439845 4.914375 4.235278 2.886484 0.000000 11 H 2.141858 3.845217 3.970303 3.905217 2.435919 12 H 1.082623 2.552128 4.294509 4.245180 4.276036 13 H 2.169696 4.294508 4.932107 4.130146 2.569017 14 H 2.864399 4.244712 4.129865 2.265592 1.767723 15 H 3.861298 4.276105 2.569138 1.767721 2.298528 16 H 2.831228 2.872317 1.770263 3.073950 3.438161 11 12 13 14 15 11 H 0.000000 12 H 2.872367 0.000000 13 H 1.770263 2.419807 0.000000 14 H 3.073991 3.498066 2.425512 0.000000 15 H 3.437647 4.914341 4.235081 2.886683 0.000000 16 H 2.560713 3.845197 3.970363 3.905244 2.435761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537171 4.6108835 2.6477816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652140479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = -0.115112402014E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-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=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468756 0.000068860 0.000959342 2 6 -0.000092482 0.001209187 -0.001582358 3 6 -0.000330178 0.000038474 0.000743613 4 6 -0.000330931 -0.000039511 0.000744535 5 6 -0.000090212 -0.001209289 -0.001582660 6 6 0.000468274 -0.000067530 0.000958208 7 1 0.000090872 -0.000069828 0.000268674 8 1 -0.000031299 -0.000160814 -0.000395067 9 1 -0.000185119 -0.000036634 0.000150345 10 1 0.000084724 0.000031244 0.000149736 11 1 -0.000004976 -0.000418081 -0.000293848 12 1 0.000090728 0.000069962 0.000268393 13 1 -0.000031579 0.000160645 -0.000395075 14 1 -0.000185426 0.000036158 0.000150561 15 1 0.000084733 -0.000030964 0.000149522 16 1 -0.000005885 0.000418123 -0.000293922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582660 RMS 0.000516436 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 = 0.045023433 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94884 # 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 1.250547 0.670418 -0.272562 2 6 0 0.090802 1.390921 0.353799 3 6 0 -1.243214 0.769633 -0.104647 4 6 0 -1.241707 -0.771979 -0.104836 5 6 0 0.093412 -1.390737 0.353810 6 6 0 1.251822 -0.668073 -0.272532 7 1 0 2.038633 1.274637 -0.705059 8 1 0 0.106904 2.470022 0.115703 9 1 0 -1.467595 1.129415 -1.127595 10 1 0 -2.058143 -1.149321 0.537120 11 1 0 0.177051 -1.318181 1.459300 12 1 0 2.041056 -1.270812 -0.704997 13 1 0 0.111573 -2.469823 0.115794 14 1 0 -1.465096 -1.131954 -1.127935 15 1 0 -2.060213 1.145218 0.537626 16 1 0 0.174685 1.318609 1.459289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 2.501377 1.541353 0.000000 4 C 2.884437 2.581484 1.541612 0.000000 5 C 2.445336 2.781659 2.581463 1.541351 0.000000 6 C 1.338492 2.445345 2.884508 2.501321 1.502153 7 H 1.083149 2.220079 3.374321 3.912740 3.465445 8 H 2.167313 1.105174 2.182360 3.518233 3.868119 9 H 2.886183 2.165991 1.107345 2.170797 3.313981 10 H 3.861926 3.332327 2.181366 1.105017 2.172803 11 H 2.847151 2.927251 2.970194 2.181224 1.111022 12 H 2.140158 3.465452 3.912833 3.374250 2.220084 13 H 3.362916 3.868129 3.518255 2.182366 1.105173 14 H 3.369708 3.313797 2.170802 1.107346 2.165983 15 H 3.441362 2.172793 1.105018 2.181364 3.332110 16 H 2.139378 1.111024 2.181218 2.970389 2.927328 6 7 8 9 10 6 C 0.000000 7 H 2.140157 0.000000 8 H 3.362916 2.415404 0.000000 9 H 3.370062 3.534580 2.412895 0.000000 10 H 3.441367 4.919569 4.238475 2.883169 0.000000 11 H 2.139396 3.856506 4.020032 3.922705 2.423845 12 H 1.083148 2.545449 4.290493 4.272038 4.284979 13 H 2.167319 4.290494 4.939848 4.122415 2.574667 14 H 2.885922 4.271606 4.122142 2.261370 1.767601 15 H 3.861859 4.285039 2.574786 1.767599 2.294540 16 H 2.847162 2.856683 1.770755 3.069992 3.453491 11 12 13 14 15 11 H 0.000000 12 H 2.856736 0.000000 13 H 1.770756 2.415416 0.000000 14 H 3.070035 3.534298 2.413015 0.000000 15 H 3.452994 4.919524 4.238292 2.883360 0.000000 16 H 2.636790 3.856497 4.020097 3.922738 2.423696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416862 4.6071136 2.6284016 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491189575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146041372236E-02 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290441 0.000077717 0.000666560 2 6 -0.000050611 0.000808166 -0.001062198 3 6 -0.000199717 0.000050185 0.000507241 4 6 -0.000200081 -0.000050755 0.000507841 5 6 -0.000049088 -0.000808266 -0.001062413 6 6 0.000290333 -0.000076922 0.000665980 7 1 0.000031756 -0.000056926 0.000197114 8 1 -0.000019593 -0.000186941 -0.000253144 9 1 -0.000117949 -0.000028888 0.000126507 10 1 0.000074954 0.000024470 0.000090763 11 1 -0.000009156 -0.000290502 -0.000272669 12 1 0.000031673 0.000056954 0.000196961 13 1 -0.000019946 0.000186853 -0.000253175 14 1 -0.000118149 0.000028604 0.000126690 15 1 0.000074922 -0.000024232 0.000090644 16 1 -0.000009788 0.000290482 -0.000272703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062413 RMS 0.000351488 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 = 0.066012452 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21016 # 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 1.254395 0.670258 -0.264751 2 6 0 0.089835 1.399845 0.340279 3 6 0 -1.245944 0.769445 -0.098523 4 6 0 -1.244442 -0.771796 -0.098705 5 6 0 0.092463 -1.399664 0.340287 6 6 0 1.255667 -0.667904 -0.264727 7 1 0 2.053431 1.271442 -0.682416 8 1 0 0.104005 2.472819 0.073764 9 1 0 -1.486857 1.127332 -1.118543 10 1 0 -2.053230 -1.147362 0.554444 11 1 0 0.177689 -1.356517 1.447306 12 1 0 2.055843 -1.267586 -0.682367 13 1 0 0.108682 -2.472628 0.073854 14 1 0 -1.484382 -1.129918 -1.118874 15 1 0 -2.055293 1.143277 0.554927 16 1 0 0.175243 1.356947 1.447296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501518 0.000000 3 C 2.507820 1.540862 0.000000 4 C 2.889858 2.586316 1.541241 0.000000 5 C 2.449640 2.799510 2.586295 1.540859 0.000000 6 C 1.338163 2.449649 2.889922 2.507768 1.501519 7 H 1.083663 2.217680 3.388039 3.923202 3.467871 8 H 2.164997 1.105669 2.180259 3.517895 3.881661 9 H 2.907290 2.165267 1.107503 2.169222 3.317853 10 H 3.862021 3.335695 2.179960 1.105347 2.171063 11 H 2.863260 2.971660 2.989320 2.180483 1.111133 12 H 2.138215 3.467878 3.923285 3.387971 2.217685 13 H 3.362298 3.881673 3.517920 2.180264 1.105668 14 H 3.386895 3.317678 2.169227 1.107505 2.165260 15 H 3.442332 2.171054 1.105348 2.179958 3.335487 16 H 2.137104 1.111135 2.180478 2.989510 2.971738 6 7 8 9 10 6 C 0.000000 7 H 2.138213 0.000000 8 H 3.362297 2.411509 0.000000 9 H 3.387227 3.569960 2.400578 0.000000 10 H 3.442342 4.923932 4.241513 2.879913 0.000000 11 H 2.137121 3.867855 4.068890 3.940026 2.412042 12 H 1.083662 2.539029 4.286261 4.298442 4.292858 13 H 2.165004 4.286264 4.945450 4.114276 2.580922 14 H 2.907041 4.298040 4.114010 2.257252 1.767451 15 H 3.861950 4.292908 2.581041 1.767449 2.290640 16 H 2.863278 2.840876 1.771111 3.065751 3.469126 11 12 13 14 15 11 H 0.000000 12 H 2.840929 0.000000 13 H 1.771112 2.411520 0.000000 14 H 3.065796 3.569689 2.400692 0.000000 15 H 3.468648 4.923880 4.241343 2.880098 0.000000 16 H 2.713465 3.867854 4.068958 3.940060 2.411901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296622 4.6038779 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 146.6376757304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165850841398E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135050 0.000085825 0.000405986 2 6 -0.000014175 0.000482616 -0.000597329 3 6 -0.000086644 0.000060438 0.000298305 4 6 -0.000086746 -0.000060710 0.000298584 5 6 -0.000013298 -0.000482653 -0.000597431 6 6 0.000135116 -0.000085443 0.000405740 7 1 -0.000016712 -0.000045939 0.000131027 8 1 -0.000009726 -0.000206413 -0.000126931 9 1 -0.000058684 -0.000022362 0.000102774 10 1 0.000063722 0.000018539 0.000039161 11 1 -0.000012758 -0.000177280 -0.000252956 12 1 -0.000016765 0.000045880 0.000130955 13 1 -0.000010125 0.000206383 -0.000126958 14 1 -0.000058795 0.000022235 0.000102910 15 1 0.000063678 -0.000018355 0.000039124 16 1 -0.000013139 0.000177239 -0.000252962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597431 RMS 0.000211634 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 = 0.109150015 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47149 # 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 1.258005 0.670100 -0.256853 2 6 0 0.088892 1.408575 0.326704 3 6 0 -1.248461 0.769274 -0.092373 4 6 0 -1.246963 -0.771631 -0.092552 5 6 0 0.091537 -1.408396 0.326711 6 6 0 1.259275 -0.667737 -0.256833 7 1 0 2.067511 1.268345 -0.659624 8 1 0 0.101230 2.474566 0.031614 9 1 0 -1.505818 1.125285 -1.109204 10 1 0 -2.047937 -1.145441 0.571662 11 1 0 0.178240 -1.395224 1.434490 12 1 0 2.069913 -1.264460 -0.659583 13 1 0 0.105913 -2.474384 0.031703 14 1 0 -1.503358 -1.127913 -1.109532 15 1 0 -2.049993 1.141370 0.572132 16 1 0 0.175716 1.395656 1.434478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.513814 1.540403 0.000000 4 C 2.894900 2.591058 1.540906 0.000000 5 C 2.453842 2.816972 2.591037 1.540400 0.000000 6 C 1.337838 2.453851 2.894960 2.513765 1.500904 7 H 1.084169 2.215275 3.400958 3.933041 3.470198 8 H 2.162739 1.106150 2.178316 3.517220 3.894171 9 H 2.927868 2.164528 1.107665 2.167690 3.321586 10 H 3.861591 3.339018 2.178587 1.105655 2.169446 11 H 2.879600 3.016034 3.008628 2.179892 1.111245 12 H 2.136331 3.470205 3.933117 3.400893 2.215280 13 H 3.361303 3.894185 3.517249 2.178320 1.106149 14 H 3.403680 3.321416 2.167696 1.107666 2.164521 15 H 3.442697 2.169438 1.105656 2.178585 3.338815 16 H 2.135037 1.111247 2.179887 3.008815 3.016113 6 7 8 9 10 6 C 0.000000 7 H 2.136329 0.000000 8 H 3.361301 2.408120 0.000000 9 H 3.403999 3.604340 2.388436 0.000000 10 H 3.442711 4.927408 4.244411 2.876700 0.000000 11 H 2.135052 3.879338 4.116949 3.957196 2.400569 12 H 1.084168 2.532807 4.281797 4.324222 4.299631 13 H 2.162746 4.281801 4.948952 4.105723 2.587801 14 H 2.927627 4.323839 4.105457 2.253200 1.767282 15 H 3.861516 4.299673 2.587921 1.767280 2.286812 16 H 2.879623 2.824953 1.771334 3.061205 3.485148 11 12 13 14 15 11 H 0.000000 12 H 2.825008 0.000000 13 H 1.771336 2.408130 0.000000 14 H 3.061254 3.604076 2.388545 0.000000 15 H 3.484679 4.927349 4.244251 2.876882 0.000000 16 H 2.790881 3.879342 4.117021 3.957231 2.400433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174350 4.6014131 2.5921979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309505212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.175961514338E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-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 0.000011158 0.000093032 0.000175755 2 6 0.000016275 0.000211583 -0.000190413 3 6 0.000001388 0.000068587 0.000115875 4 6 0.000001477 -0.000068625 0.000115849 5 6 0.000016628 -0.000211528 -0.000190409 6 6 0.000011317 -0.000092965 0.000175720 7 1 -0.000055090 -0.000036506 0.000072269 8 1 -0.000001590 -0.000219729 -0.000015158 9 1 -0.000008367 -0.000016738 0.000080562 10 1 0.000052051 0.000013478 -0.000005005 11 1 -0.000015783 -0.000075326 -0.000233859 12 1 -0.000055130 0.000036377 0.000072245 13 1 -0.000002016 0.000219708 -0.000015170 14 1 -0.000008409 0.000016727 0.000080612 15 1 0.000052039 -0.000013360 -0.000004990 16 1 -0.000015949 0.000075286 -0.000233884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233884 RMS 0.000105583 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 = 0.227934120 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73283 # 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 1.231284 0.712506 -0.278588 2 6 0 0.368920 1.415449 0.518473 3 6 0 -1.499986 0.682235 -0.256112 4 6 0 -1.498591 -0.684934 -0.256424 5 6 0 0.371643 -1.414800 0.518530 6 6 0 1.232747 -0.710272 -0.278465 7 1 0 1.813268 1.221828 -1.046685 8 1 0 0.242143 2.484065 0.408519 9 1 0 -1.310652 1.244860 -1.162745 10 1 0 -1.999001 -1.251712 0.519160 11 1 0 0.024688 -1.036217 1.475328 12 1 0 1.815973 -1.218551 -1.046307 13 1 0 0.247020 -2.483687 0.408787 14 1 0 -1.307957 -1.246756 -1.163275 15 1 0 -2.001632 1.247588 0.519712 16 1 0 0.023144 1.036389 1.475516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368615 0.000000 3 C 2.731530 2.151834 0.000000 4 C 3.066847 2.915420 1.367170 0.000000 5 C 2.428953 2.830250 2.915583 2.151984 0.000000 6 C 1.422779 2.428991 3.067149 2.731544 1.368598 7 H 1.089993 2.138539 3.448741 3.902392 3.388212 8 H 2.142180 1.081712 2.592940 3.676256 3.902565 9 H 2.743459 2.382552 1.083686 2.140291 3.567995 10 H 3.863845 3.566623 2.142479 1.083133 2.376247 11 H 2.755019 2.654192 2.876733 2.332969 1.085894 12 H 2.158759 3.388283 3.902945 3.448913 2.138532 13 H 3.414222 3.902582 3.676572 2.593294 1.081709 14 H 3.327030 3.567566 2.140287 1.083681 2.382806 15 H 3.372735 2.376488 1.083133 2.142447 3.566616 16 H 2.154388 1.085901 2.333214 2.877194 2.654355 6 7 8 9 10 6 C 0.000000 7 H 2.158744 0.000000 8 H 3.414239 2.485819 0.000000 9 H 3.327667 3.126159 2.532917 0.000000 10 H 3.372470 4.806627 4.357866 3.087961 0.000000 11 H 2.154400 3.828621 3.684800 3.734417 2.248558 12 H 1.089992 2.440381 4.278181 3.982177 4.123811 13 H 2.142189 4.278127 4.967754 4.335679 2.564089 14 H 2.743334 3.981149 4.335017 2.491617 1.818833 15 H 3.864131 4.124043 2.564325 1.818825 2.499302 16 H 2.755071 3.098457 1.811687 2.963594 3.199858 11 12 13 14 15 11 H 0.000000 12 H 3.098483 0.000000 13 H 1.811659 2.485856 0.000000 14 H 2.963528 3.126247 2.533639 0.000000 15 H 3.199210 4.807117 4.357884 3.087942 0.000000 16 H 2.072607 3.828654 3.684965 3.734675 2.248974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834018 3.8274692 2.4373632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258068591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000874 0.000000 -0.002917 Rot= 0.999999 -0.000001 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876860074 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.77D-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=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.45D-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=1.59D-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 -0.000168595 0.002599234 0.000635932 2 6 0.010106203 0.003804529 0.003810664 3 6 -0.010443847 -0.002455252 -0.004168037 4 6 -0.010448325 0.002428820 -0.004164305 5 6 0.010103649 -0.003787156 0.003817617 6 6 -0.000162748 -0.002592164 0.000633213 7 1 -0.000230252 -0.000161737 -0.000289460 8 1 0.000422403 0.000211666 0.000279673 9 1 0.000353891 0.000022163 0.000289468 10 1 0.000443341 -0.000018271 0.000050851 11 1 -0.000481063 0.000060455 -0.000608000 12 1 -0.000232377 0.000161694 -0.000291985 13 1 0.000421809 -0.000209699 0.000275346 14 1 0.000355217 -0.000023497 0.000290259 15 1 0.000452983 0.000022758 0.000056169 16 1 -0.000492290 -0.000063543 -0.000617403 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448325 RMS 0.003367549 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 = 0.000022843 at pt 19 Maximum DWI gradient std dev = 0.032760326 at pt 22 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 1.230707 0.717166 -0.277203 2 6 0 0.386087 1.421537 0.524201 3 6 0 -1.517294 0.677167 -0.262998 4 6 0 -1.515912 -0.679910 -0.263301 5 6 0 0.388812 -1.420852 0.524270 6 6 0 1.232170 -0.714923 -0.277086 7 1 0 1.809523 1.219255 -1.052656 8 1 0 0.251518 2.488827 0.414217 9 1 0 -1.304043 1.246926 -1.159587 10 1 0 -1.992562 -1.253760 0.521689 11 1 0 0.014690 -1.034306 1.467186 12 1 0 1.812165 -1.215972 -1.052329 13 1 0 0.256364 -2.488417 0.414418 14 1 0 -1.301338 -1.248836 -1.160100 15 1 0 -1.995073 1.249677 0.522290 16 1 0 0.012980 1.034400 1.467283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360798 0.000000 3 C 2.748329 2.190120 0.000000 4 C 3.081548 2.941741 1.357077 0.000000 5 C 2.433571 2.842390 2.941889 2.190260 0.000000 6 C 1.432090 2.433594 3.081828 2.748340 1.360794 7 H 1.090159 2.133909 3.461955 3.910042 3.387518 8 H 2.139078 1.081348 2.620960 3.691034 3.913636 9 H 2.735728 2.392106 1.083501 2.135630 3.580247 10 H 3.861638 3.579831 2.137777 1.082916 2.387231 11 H 2.754859 2.656750 2.875700 2.337290 1.085576 12 H 2.162392 3.387566 3.910539 3.462084 2.133911 13 H 3.421031 3.913646 3.691297 2.621253 1.081344 14 H 3.325045 3.579828 2.135630 1.083498 2.392342 15 H 3.365771 2.387354 1.082921 2.137769 3.579754 16 H 2.150984 1.085582 2.337355 2.875985 2.656837 6 7 8 9 10 6 C 0.000000 7 H 2.162380 0.000000 8 H 3.421051 2.488153 0.000000 9 H 3.325663 3.115524 2.537508 0.000000 10 H 3.365603 4.801064 4.365135 3.090983 0.000000 11 H 2.150988 3.827475 3.684739 3.720620 2.229616 12 H 1.090159 2.435229 4.279242 3.973427 4.117634 13 H 2.139079 4.279187 4.977246 4.343403 2.567792 14 H 2.735588 3.972465 4.342806 2.495763 1.818304 15 H 3.861833 4.117806 2.567945 1.818307 2.503438 16 H 2.754882 3.100295 1.811410 2.946212 3.186224 11 12 13 14 15 11 H 0.000000 12 H 3.100303 0.000000 13 H 1.811398 2.488168 0.000000 14 H 2.946284 3.115542 2.538131 0.000000 15 H 3.185680 4.801449 4.365084 3.090999 0.000000 16 H 2.068707 3.827491 3.684834 3.720718 2.229716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606693 3.7812811 2.4149717 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313667694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000350 0.000000 -0.000119 Rot= 1.000000 -0.000001 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109542588149 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=6.75D-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=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 -0.000035389 0.003471645 0.000852908 2 6 0.015320634 0.005905629 0.005795277 3 6 -0.016023036 -0.003393643 -0.006368091 4 6 -0.016028180 0.003359626 -0.006366261 5 6 0.015328222 -0.005874658 0.005796527 6 6 -0.000035014 -0.003468868 0.000850300 7 1 -0.000275974 -0.000218969 -0.000430051 8 1 0.000833334 0.000403806 0.000505861 9 1 0.000378548 0.000085196 0.000284459 10 1 0.000432231 -0.000088252 0.000080064 11 1 -0.000629513 0.000049270 -0.000717298 12 1 -0.000278429 0.000218833 -0.000431459 13 1 0.000832941 -0.000401868 0.000504471 14 1 0.000377772 -0.000084888 0.000284767 15 1 0.000433825 0.000088513 0.000079354 16 1 -0.000631971 -0.000051371 -0.000720828 ------------------------------------------------------------------- Cartesian Forces: Max 0.016028180 RMS 0.005113010 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 = 0.000017217 at pt 45 Maximum DWI gradient std dev = 0.020713715 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 1.230689 0.720948 -0.276237 2 6 0 0.403045 1.428040 0.530439 3 6 0 -1.535013 0.673322 -0.270021 4 6 0 -1.533637 -0.676103 -0.270322 5 6 0 0.405778 -1.427320 0.530510 6 6 0 1.232153 -0.718702 -0.276123 7 1 0 1.806517 1.216680 -1.058248 8 1 0 0.263799 2.494468 0.421302 9 1 0 -1.300040 1.248713 -1.157338 10 1 0 -1.988745 -1.255564 0.523043 11 1 0 0.006886 -1.033691 1.459948 12 1 0 1.809134 -1.213400 -1.057938 13 1 0 0.268646 -2.494032 0.421492 14 1 0 -1.297345 -1.250620 -1.157851 15 1 0 -1.991254 1.251487 0.523641 16 1 0 0.005149 1.033755 1.460029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354881 0.000000 3 C 2.766119 2.228543 0.000000 4 C 3.097303 2.969743 1.349426 0.000000 5 C 2.438519 2.855362 2.969885 2.228675 0.000000 6 C 1.439650 2.438537 3.097576 2.766124 1.354878 7 H 1.090353 2.130337 3.475969 3.919194 3.387767 8 H 2.137010 1.081004 2.651457 3.709669 3.925877 9 H 2.731202 2.404422 1.083337 2.132201 3.594413 10 H 3.861373 3.594780 2.134344 1.082740 2.400687 11 H 2.755139 2.661024 2.878218 2.344124 1.085318 12 H 2.165030 3.387807 3.919676 3.476082 2.130338 13 H 3.427601 3.925886 3.709920 2.651734 1.081001 14 H 3.324948 3.594005 2.132201 1.083334 2.404665 15 H 3.361873 2.400808 1.082741 2.134337 3.594693 16 H 2.148119 1.085319 2.344160 2.878471 2.661090 6 7 8 9 10 6 C 0.000000 7 H 2.165021 0.000000 8 H 3.427619 2.490339 0.000000 9 H 3.325547 3.108302 2.547469 0.000000 10 H 3.361706 4.797550 4.375734 3.093444 0.000000 11 H 2.148125 3.826768 3.686827 3.710473 2.215753 12 H 1.090353 2.430082 4.280712 3.967222 4.114021 13 H 2.137010 4.280661 4.988503 4.354494 2.576806 14 H 2.731070 3.966289 4.353916 2.499335 1.817543 15 H 3.861556 4.114200 2.576963 1.817546 2.507052 16 H 2.755152 3.101630 1.810949 2.932633 3.177190 11 12 13 14 15 11 H 0.000000 12 H 3.101636 0.000000 13 H 1.810941 2.490348 0.000000 14 H 2.932738 3.108309 2.548082 0.000000 15 H 3.176676 4.797917 4.375670 3.093455 0.000000 16 H 2.067447 3.826778 3.686906 3.710547 2.215819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352869 3.7316325 2.3907818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975868857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106579059648 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-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=5.28D-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=9.73D-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 0.000419531 0.003233261 0.000645796 2 6 0.017283951 0.007020391 0.006929338 3 6 -0.018581022 -0.002863760 -0.007358371 4 6 -0.018584314 0.002825067 -0.007356348 5 6 0.017292137 -0.006985499 0.006931268 6 6 0.000419850 -0.003230143 0.000642796 7 1 -0.000229172 -0.000234555 -0.000447934 8 1 0.001225900 0.000540278 0.000697733 9 1 0.000178573 0.000094384 0.000199464 10 1 0.000204029 -0.000098919 -0.000002480 11 1 -0.000502106 -0.000057790 -0.000662242 12 1 -0.000231140 0.000234341 -0.000449150 13 1 0.001226239 -0.000537709 0.000697017 14 1 0.000177686 -0.000094475 0.000199312 15 1 0.000203988 0.000099278 -0.000002701 16 1 -0.000504129 0.000055851 -0.000663497 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584314 RMS 0.005837867 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 = 0.000010742 at pt 45 Maximum DWI gradient std dev = 0.011147889 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78347 # 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 1.231155 0.723943 -0.275620 2 6 0 0.419739 1.434799 0.537040 3 6 0 -1.553006 0.670568 -0.277127 4 6 0 -1.551632 -0.673386 -0.277427 5 6 0 0.422480 -1.434046 0.537113 6 6 0 1.232619 -0.721694 -0.275509 7 1 0 1.804416 1.214189 -1.063253 8 1 0 0.279296 2.500935 0.429788 9 1 0 -1.299079 1.250211 -1.156191 10 1 0 -1.988086 -1.257093 0.523004 11 1 0 0.001776 -1.034589 1.454044 12 1 0 1.807013 -1.210911 -1.062955 13 1 0 0.284148 -2.500467 0.429973 14 1 0 -1.296394 -1.252119 -1.156706 15 1 0 -1.990599 1.253017 0.523599 16 1 0 0.000020 1.034634 1.454115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350603 0.000000 3 C 2.784672 2.266856 0.000000 4 C 3.113910 2.999018 1.343956 0.000000 5 C 2.443646 2.868846 2.999155 2.266980 0.000000 6 C 1.445638 2.443660 3.114177 2.784671 1.350601 7 H 1.090566 2.127660 3.490816 3.929825 3.388815 8 H 2.135728 1.080682 2.684641 3.732126 3.939047 9 H 2.730283 2.419801 1.083151 2.129844 3.610578 10 H 3.863395 3.611662 2.131991 1.082541 2.417093 11 H 2.756001 2.667108 2.884763 2.354046 1.085044 12 H 2.166834 3.388849 3.930295 3.490915 2.127660 13 H 3.433876 3.939056 3.732370 2.684907 1.080680 14 H 3.327106 3.610182 2.129844 1.083148 2.420050 15 H 3.361305 2.417221 1.082542 2.131986 3.611570 16 H 2.145742 1.085045 2.354067 2.884995 2.667161 6 7 8 9 10 6 C 0.000000 7 H 2.166827 0.000000 8 H 3.433891 2.492163 0.000000 9 H 3.327688 3.105095 2.563378 0.000000 10 H 3.361133 4.796511 4.390044 3.095319 0.000000 11 H 2.145747 3.826656 3.691347 3.704842 2.208143 12 H 1.090566 2.425102 4.282523 3.964041 4.113414 13 H 2.135727 4.282476 5.001404 4.369222 2.591849 14 H 2.730158 3.963134 4.368658 2.502332 1.816560 15 H 3.863572 4.113605 2.592012 1.816563 2.510112 16 H 2.756009 3.102455 1.810326 2.923667 3.173570 11 12 13 14 15 11 H 0.000000 12 H 3.102459 0.000000 13 H 1.810319 2.492168 0.000000 14 H 2.923795 3.105096 2.563987 0.000000 15 H 3.173078 4.796869 4.389975 3.095328 0.000000 16 H 2.069224 3.826662 3.691414 3.704904 2.208193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079300 3.6791227 2.3651269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272565772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103396567323 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-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=9.21D-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=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807557 0.002655688 0.000423657 2 6 0.017513839 0.007304491 0.007298699 3 6 -0.019258373 -0.002107905 -0.007596347 4 6 -0.019259782 0.002068464 -0.007594963 5 6 0.017522669 -0.007269285 0.007299931 6 6 0.000807140 -0.002652500 0.000420694 7 1 -0.000154701 -0.000227795 -0.000407740 8 1 0.001537988 0.000617222 0.000828105 9 1 -0.000077719 0.000087038 0.000088067 10 1 -0.000078091 -0.000093614 -0.000105540 11 1 -0.000292033 -0.000181993 -0.000527357 12 1 -0.000156384 0.000227662 -0.000408748 13 1 0.001538708 -0.000614105 0.000827768 14 1 -0.000078594 -0.000087518 0.000087802 15 1 -0.000078669 0.000093362 -0.000105885 16 1 -0.000293556 0.000180789 -0.000528144 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259782 RMS 0.005979925 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 = 0.000006165 at pt 34 Maximum DWI gradient std dev = 0.007654919 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04467 # 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 1.231972 0.726304 -0.275222 2 6 0 0.436157 1.441594 0.543805 3 6 0 -1.571114 0.668604 -0.284248 4 6 0 -1.569742 -0.671459 -0.284546 5 6 0 0.438907 -1.440808 0.543878 6 6 0 1.233435 -0.724052 -0.275114 7 1 0 1.803141 1.211796 -1.067629 8 1 0 0.297794 2.508001 0.439432 9 1 0 -1.300989 1.251457 -1.156103 10 1 0 -1.990419 -1.258391 0.521680 11 1 0 -0.000826 -1.036915 1.449535 12 1 0 1.805721 -1.208519 -1.067343 13 1 0 0.302655 -2.507496 0.439614 14 1 0 -1.298313 -1.253371 -1.156621 15 1 0 -1.992940 1.254309 0.522271 16 1 0 -0.002598 1.036948 1.449601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347503 0.000000 3 C 2.803694 2.304848 0.000000 4 C 3.131043 3.028992 1.340064 0.000000 5 C 2.448725 2.882404 3.029124 2.304963 0.000000 6 C 1.450357 2.448735 3.131305 2.803687 1.347502 7 H 1.090800 2.125599 3.506328 3.941600 3.390339 8 H 2.134915 1.080399 2.720278 3.757766 3.952710 9 H 2.732696 2.437933 1.082966 2.128249 3.628424 10 H 3.867541 3.630246 2.130410 1.082340 2.436266 11 H 2.757448 2.674754 2.894927 2.366875 1.084762 12 H 2.167990 3.390369 3.942060 3.506416 2.125599 13 H 3.439779 3.952719 3.758005 2.720535 1.080397 14 H 3.331414 3.628040 2.128249 1.082964 2.438188 15 H 3.363754 2.436402 1.082340 2.130406 3.630152 16 H 2.143753 1.084763 2.366887 2.895145 2.674796 6 7 8 9 10 6 C 0.000000 7 H 2.167984 0.000000 8 H 3.439792 2.493482 0.000000 9 H 3.331979 3.105644 2.584713 0.000000 10 H 3.363575 4.797794 4.407765 3.096709 0.000000 11 H 2.143758 3.827155 3.698096 3.703569 2.206456 12 H 1.090800 2.420316 4.284476 3.963711 4.115599 13 H 2.134914 4.284434 5.015499 4.387222 2.612506 14 H 2.732578 3.962825 4.386669 2.504830 1.815415 15 H 3.867717 4.115802 2.612675 1.815418 2.512701 16 H 2.757452 3.102856 1.809606 2.919166 3.175068 11 12 13 14 15 11 H 0.000000 12 H 3.102859 0.000000 13 H 1.809600 2.493485 0.000000 14 H 2.919311 3.105641 2.585323 0.000000 15 H 3.174594 4.798147 4.407694 3.096715 0.000000 16 H 2.073864 3.827159 3.698153 3.703625 2.206502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797755 3.6248298 2.3385974 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302831089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100216498736 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063968 0.002059119 0.000277058 2 6 0.016861738 0.007059270 0.007168684 3 6 -0.018868857 -0.001466438 -0.007405850 4 6 -0.018869064 0.001428170 -0.007404892 5 6 0.016870477 -0.007025476 0.007169490 6 6 0.001062930 -0.002055926 0.000274211 7 1 -0.000082129 -0.000211523 -0.000345532 8 1 0.001750178 0.000640725 0.000895766 9 1 -0.000309294 0.000073868 -0.000014522 10 1 -0.000331170 -0.000082261 -0.000196797 11 1 -0.000086485 -0.000289664 -0.000377205 12 1 -0.000083579 0.000211494 -0.000346383 13 1 0.001751065 -0.000637216 0.000895650 14 1 -0.000310058 -0.000074716 -0.000014829 15 1 -0.000331933 0.000081507 -0.000197132 16 1 -0.000087788 0.000289066 -0.000377716 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869064 RMS 0.005805194 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= -0.0001485897 Current lowest Hessian eigenvalue = 0.0000209370 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490220 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30590 # 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 1.233046 0.728165 -0.274944 2 6 0 0.452313 1.448272 0.550595 3 6 0 -1.589246 0.667188 -0.291338 4 6 0 -1.587875 -0.670080 -0.291636 5 6 0 0.455070 -1.447454 0.550670 6 6 0 1.234509 -0.725910 -0.274838 7 1 0 1.802581 1.209496 -1.071401 8 1 0 0.318930 2.515434 0.449947 9 1 0 -1.305431 1.252491 -1.156964 10 1 0 -1.995423 -1.259498 0.519245 11 1 0 -0.001242 -1.040502 1.446354 12 1 0 1.805146 -1.206218 -1.071124 13 1 0 0.323802 -2.514886 0.450128 14 1 0 -1.302762 -1.254416 -1.157485 15 1 0 -1.997954 1.255404 0.519832 16 1 0 -0.003028 1.040530 1.446415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345219 0.000000 3 C 2.822998 2.342415 0.000000 4 C 3.148485 3.059270 1.337269 0.000000 5 C 2.453610 2.895727 3.059398 2.342523 0.000000 6 C 1.454076 2.453618 3.148744 2.822985 1.345218 7 H 1.091052 2.123938 3.522370 3.954242 3.392091 8 H 2.134339 1.080164 2.758016 3.785940 3.966504 9 H 2.738018 2.458404 1.082792 2.127168 3.647613 10 H 3.873571 3.650262 2.129353 1.082144 2.457892 11 H 2.759441 2.683671 2.908184 2.382273 1.084472 12 H 2.168649 3.392116 3.954695 3.522447 2.123938 13 H 3.445263 3.966514 3.786175 2.758266 1.080163 14 H 3.337639 3.647239 2.127169 1.082790 2.458665 15 H 3.368829 2.458038 1.082144 2.129350 3.650167 16 H 2.142085 1.084473 2.382280 2.908392 2.683706 6 7 8 9 10 6 C 0.000000 7 H 2.168644 0.000000 8 H 3.445273 2.494233 0.000000 9 H 3.338190 3.109487 2.610696 0.000000 10 H 3.368641 4.801137 4.428447 3.097717 0.000000 11 H 2.142090 3.828232 3.706752 3.706209 2.210034 12 H 1.091052 2.415715 4.286395 3.965893 4.120247 13 H 2.134338 4.286357 5.030322 4.407978 2.638102 14 H 2.737906 3.965026 4.407436 2.506908 1.814174 15 H 3.873748 4.120461 2.638277 1.814178 2.514904 16 H 2.759442 3.102930 1.808852 2.918693 3.181103 11 12 13 14 15 11 H 0.000000 12 H 3.102933 0.000000 13 H 1.808847 2.494233 0.000000 14 H 2.918851 3.109481 2.611306 0.000000 15 H 3.180643 4.801488 4.428374 3.097722 0.000000 16 H 2.081033 3.828234 3.706803 3.706263 2.210081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516900 3.5695773 2.3116305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6152288849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971563103251E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-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 0.001210163 0.001551527 0.000206343 2 6 0.015785279 0.006520749 0.006752185 3 6 -0.017908289 -0.001003097 -0.006985330 4 6 -0.017907873 0.000967027 -0.006984668 5 6 0.015793517 -0.006489199 0.006752726 6 6 0.001208719 -0.001548412 0.000203670 7 1 -0.000022945 -0.000192145 -0.000281217 8 1 0.001863255 0.000622892 0.000909514 9 1 -0.000484012 0.000060051 -0.000094949 10 1 -0.000524390 -0.000069870 -0.000262870 11 1 0.000078805 -0.000367147 -0.000242108 12 1 -0.000024199 0.000192207 -0.000281945 13 1 0.001864168 -0.000619165 0.000909524 14 1 -0.000484645 -0.000061171 -0.000095258 15 1 -0.000525176 0.000068741 -0.000263163 16 1 0.000077622 0.000367012 -0.000242454 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908289 RMS 0.005466498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117587 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56716 # 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 1.234323 0.729635 -0.274714 2 6 0 0.468230 1.454738 0.557329 3 6 0 -1.607359 0.666147 -0.298372 4 6 0 -1.605987 -0.669075 -0.298669 5 6 0 0.470996 -1.453887 0.557404 6 6 0 1.235785 -0.727377 -0.274610 7 1 0 1.802617 1.207276 -1.074633 8 1 0 0.342262 2.523015 0.461048 9 1 0 -1.311998 1.253349 -1.158635 10 1 0 -2.002722 -1.260448 0.515895 11 1 0 0.000165 -1.045145 1.444356 12 1 0 1.805167 -1.203997 -1.074364 13 1 0 0.347146 -2.522421 0.461230 14 1 0 -1.309336 -1.255289 -1.159159 15 1 0 -2.005263 1.256339 0.516479 16 1 0 -0.001636 1.045173 1.444415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343491 0.000000 3 C 2.842490 2.379532 0.000000 4 C 3.166122 3.089610 1.335223 0.000000 5 C 2.458223 2.908626 3.089735 2.379633 0.000000 6 C 1.457013 2.458229 3.166377 2.842472 1.343491 7 H 1.091316 2.122529 3.538833 3.967543 3.393899 8 H 2.133853 1.079979 2.797445 3.816056 3.980152 9 H 2.745787 2.480787 1.082634 2.126426 3.667831 10 H 3.881232 3.671452 2.128641 1.081959 2.481617 11 H 2.761918 2.693569 2.923996 2.399852 1.084175 12 H 2.168926 3.393921 3.967990 3.538901 2.122529 13 H 3.450299 3.980161 3.816288 2.797690 1.079978 14 H 3.345500 3.667468 2.126426 1.082632 2.481051 15 H 3.376140 2.481773 1.081959 2.128639 3.671356 16 H 2.140692 1.084176 2.399857 2.924197 2.693598 6 7 8 9 10 6 C 0.000000 7 H 2.168921 0.000000 8 H 3.450308 2.494418 0.000000 9 H 3.346038 3.116089 2.640455 0.000000 10 H 3.375943 4.806252 4.451579 3.098440 0.000000 11 H 2.140696 3.829822 3.716946 3.712197 2.218096 12 H 1.091316 2.411275 4.288147 3.970186 4.127001 13 H 2.133851 4.288113 5.045438 4.430932 2.667854 14 H 2.745680 3.969336 4.430398 2.508639 1.812904 15 H 3.881410 4.127226 2.668036 1.812907 2.516788 16 H 2.761918 3.102774 1.808119 2.921687 3.190985 11 12 13 14 15 11 H 0.000000 12 H 3.102776 0.000000 13 H 1.808114 2.494417 0.000000 14 H 2.921856 3.116080 2.641064 0.000000 15 H 3.190536 4.806601 4.451506 3.098443 0.000000 16 H 2.090318 3.829824 3.716991 3.712250 2.218147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242514 3.5139387 2.2845213 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2887460733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.942780348545E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=4.31D-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 0.001285831 0.001150353 0.000186751 2 6 0.014525062 0.005848746 0.006195813 3 6 -0.016667606 -0.000686256 -0.006452621 4 6 -0.016666943 0.000652864 -0.006452177 5 6 0.014532583 -0.005819799 0.006196191 6 6 0.001284187 -0.001147356 0.000184290 7 1 0.000020476 -0.000172512 -0.000224024 8 1 0.001889485 0.000576642 0.000882260 9 1 -0.000597965 0.000047464 -0.000150994 10 1 -0.000654820 -0.000058119 -0.000302678 11 1 0.000197557 -0.000412854 -0.000133029 12 1 0.000019390 0.000172640 -0.000224649 13 1 0.001890340 -0.000572852 0.000882339 14 1 -0.000598479 -0.000048751 -0.000151286 15 1 -0.000655557 0.000056743 -0.000302916 16 1 0.000196459 0.000413047 -0.000133270 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667606 RMS 0.005050978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251544 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82843 # 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 1.235780 0.730800 -0.274485 2 6 0 0.483940 1.460936 0.563962 3 6 0 -1.625447 0.665363 -0.305338 4 6 0 -1.624074 -0.668327 -0.305635 5 6 0 0.486714 -1.460055 0.564038 6 6 0 1.237239 -0.728539 -0.274385 7 1 0 1.803136 1.205125 -1.077409 8 1 0 0.367328 2.530558 0.472483 9 1 0 -1.320302 1.254062 -1.160974 10 1 0 -2.011966 -1.261267 0.511818 11 1 0 0.003068 -1.050630 1.443379 12 1 0 1.805673 -1.201844 -1.077148 13 1 0 0.372223 -2.529914 0.472666 14 1 0 -1.317646 -1.256019 -1.161502 15 1 0 -2.014516 1.257138 0.512399 16 1 0 0.001253 1.050661 1.443435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342146 0.000000 3 C 2.862141 2.416223 0.000000 4 C 3.183912 3.119886 1.333691 0.000000 5 C 2.462532 2.920992 3.120006 2.416318 0.000000 6 C 1.459340 2.462537 3.184163 2.862118 1.342146 7 H 1.091587 2.121277 3.555646 3.981361 3.395658 8 H 2.133377 1.079841 2.838152 3.847599 3.993448 9 H 2.755580 2.504694 1.082494 2.125904 3.688822 10 H 3.890303 3.693597 2.128156 1.081789 2.507119 11 H 2.764802 2.704177 2.941888 2.419255 1.083874 12 H 2.168907 3.395677 3.981800 3.555705 2.121277 13 H 3.454884 3.993457 3.847827 2.838391 1.079841 14 H 3.354733 3.688467 2.125904 1.082492 2.504962 15 H 3.385357 2.507285 1.081788 2.128154 3.693502 16 H 2.139537 1.083875 2.419260 2.942084 2.704201 6 7 8 9 10 6 C 0.000000 7 H 2.168903 0.000000 8 H 3.454891 2.494089 0.000000 9 H 3.355259 3.124939 2.673147 0.000000 10 H 3.385152 4.812872 4.476665 3.098954 0.000000 11 H 2.139541 3.831846 3.728301 3.720963 2.229918 12 H 1.091587 2.406970 4.289640 3.976207 4.135542 13 H 2.133375 4.289611 5.060474 4.455547 2.700992 14 H 2.755477 3.975372 4.455021 2.510083 1.811660 15 H 3.890482 4.135778 2.701180 1.811662 2.518406 16 H 2.764800 3.102466 1.807444 2.927598 3.204056 11 12 13 14 15 11 H 0.000000 12 H 3.102468 0.000000 13 H 1.807441 2.494087 0.000000 14 H 2.927777 3.124927 2.673756 0.000000 15 H 3.203616 4.813221 4.476591 3.098956 0.000000 16 H 2.101291 3.831847 3.728341 3.721017 2.229975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978115 3.4582755 2.2574493 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9555808049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000444 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) = 0.916128656432E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322545 0.000844424 0.000195714 2 6 0.013208993 0.005139041 0.005588264 3 6 -0.015313634 -0.000472396 -0.005876091 4 6 -0.015312930 0.000441849 -0.005875814 5 6 0.013215698 -0.005112770 0.005588548 6 6 0.001320869 -0.000841544 0.000193498 7 1 0.000049628 -0.000153685 -0.000176965 8 1 0.001845728 0.000513324 0.000826865 9 1 -0.000659728 0.000036655 -0.000185446 10 1 -0.000731383 -0.000047415 -0.000320521 11 1 0.000276127 -0.000430628 -0.000050462 12 1 0.000048690 0.000153855 -0.000177502 13 1 0.001846472 -0.000509635 0.000826968 14 1 -0.000660141 -0.000038018 -0.000185710 15 1 -0.000732035 0.000045900 -0.000320706 16 1 0.000275101 0.000431043 -0.000050640 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313634 RMS 0.004607902 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 = 0.002726809 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08972 # 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 1.237417 0.731725 -0.274227 2 6 0 0.499473 1.466840 0.570475 3 6 0 -1.643524 0.664760 -0.312234 4 6 0 -1.642151 -0.667760 -0.312530 5 6 0 0.502254 -1.465927 0.570551 6 6 0 1.238874 -0.729460 -0.274129 7 1 0 1.804040 1.203033 -1.079816 8 1 0 0.393674 2.537909 0.484038 9 1 0 -1.330008 1.254654 -1.163856 10 1 0 -2.022861 -1.261970 0.507168 11 1 0 0.007215 -1.056754 1.443274 12 1 0 1.806564 -1.199749 -1.079563 13 1 0 0.398580 -2.537212 0.484223 14 1 0 -1.327358 -1.256631 -1.164388 15 1 0 -2.025420 1.257818 0.507746 16 1 0 0.005387 1.056792 1.443328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 C 2.881970 2.452538 0.000000 4 C 3.201865 3.150042 1.332520 0.000000 5 C 2.466534 2.932768 3.150159 2.452627 0.000000 6 C 1.461186 2.466537 3.202112 2.881942 1.341073 7 H 1.091864 2.120130 3.572761 3.995601 3.397308 8 H 2.132877 1.079747 2.879742 3.880131 4.006242 9 H 2.767050 2.529808 1.082372 2.125527 3.710380 10 H 3.900616 3.716528 2.127817 1.081634 2.534131 11 H 2.768007 2.715257 2.961479 2.440200 1.083574 12 H 2.168660 3.397324 3.996035 3.572813 2.120129 13 H 3.459024 4.006251 3.880355 2.879975 1.079747 14 H 3.365117 3.710034 2.125528 1.082370 2.530079 15 H 3.396227 2.534306 1.081633 2.127815 3.716432 16 H 2.138589 1.083574 2.440204 2.961672 2.715277 6 7 8 9 10 6 C 0.000000 7 H 2.168657 0.000000 8 H 3.459029 2.493324 0.000000 9 H 3.365633 3.135600 2.708021 0.000000 10 H 3.396013 4.820781 4.503250 3.099317 0.000000 11 H 2.138593 3.834214 3.740466 3.732011 2.244909 12 H 1.091864 2.402783 4.290826 3.983628 4.145610 13 H 2.132876 4.290800 5.075123 4.481343 2.736813 14 H 2.766951 3.982807 4.480825 2.511287 1.810484 15 H 3.900797 4.145855 2.737008 1.810486 2.519790 16 H 2.768004 3.102064 1.806852 2.935957 3.219758 11 12 13 14 15 11 H 0.000000 12 H 3.102065 0.000000 13 H 1.806849 2.493321 0.000000 14 H 2.936143 3.135586 2.708629 0.000000 15 H 3.219326 4.821129 4.503175 3.099319 0.000000 16 H 2.113546 3.834214 3.740501 3.732066 2.244972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725736 3.4027955 2.2305144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189605821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.891740043073E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=8.08D-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=2.35D-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 0.001340458 0.000615986 0.000217935 2 6 0.011905357 0.004443908 0.004979009 3 6 -0.013940662 -0.000327360 -0.005294794 4 6 -0.013940018 0.000299656 -0.005294652 5 6 0.011911221 -0.004420277 0.004979236 6 6 0.001338856 -0.000613208 0.000215978 7 1 0.000067276 -0.000135939 -0.000139969 8 1 0.001749356 0.000441998 0.000754164 9 1 -0.000681375 0.000027689 -0.000202715 10 1 -0.000766157 -0.000037861 -0.000321985 11 1 0.000324312 -0.000426030 0.000009581 12 1 0.000066469 0.000136129 -0.000140428 13 1 0.001749969 -0.000438500 0.000754269 14 1 -0.000681708 -0.000029062 -0.000202950 15 1 -0.000766715 0.000036287 -0.000322123 16 1 0.000323360 0.000426584 0.000009443 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940662 RMS 0.004164733 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442208 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35102 # 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 1.239251 0.732461 -0.273919 2 6 0 0.514854 1.472431 0.576860 3 6 0 -1.661620 0.664285 -0.319061 4 6 0 -1.660247 -0.667321 -0.319357 5 6 0 0.517643 -1.471488 0.576936 6 6 0 1.240706 -0.730193 -0.273824 7 1 0 1.805247 1.200996 -1.081939 8 1 0 0.420869 2.544944 0.495538 9 1 0 -1.340851 1.255145 -1.167172 10 1 0 -2.035180 -1.262569 0.502066 11 1 0 0.012437 -1.063327 1.443921 12 1 0 1.807759 -1.197709 -1.081692 13 1 0 0.425785 -2.544193 0.495725 14 1 0 -1.338206 -1.257143 -1.167707 15 1 0 -2.037747 1.258392 0.502642 16 1 0 0.010594 1.063374 1.443974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 C 2.902023 2.488537 0.000000 4 C 3.220021 3.180064 1.331607 0.000000 5 C 2.470235 2.943920 3.180177 2.488620 0.000000 6 C 1.462655 2.470238 3.220266 2.901991 1.340198 7 H 1.092141 2.119057 3.590154 4.010210 3.398817 8 H 2.132347 1.079690 2.921851 3.913277 4.018421 9 H 2.779932 2.555876 1.082266 2.125248 3.732351 10 H 3.912058 3.740119 2.127572 1.081495 2.562452 11 H 2.771444 2.726588 2.982485 2.462486 1.083278 12 H 2.168238 3.398830 4.010638 3.590199 2.119057 13 H 3.462736 4.018430 3.913498 2.922077 1.079689 14 H 3.376487 3.732013 2.125248 1.082265 2.556150 15 H 3.408572 2.562635 1.081494 2.127571 3.740024 16 H 2.137816 1.083279 2.462491 2.982674 2.726605 6 7 8 9 10 6 C 0.000000 7 H 2.168236 0.000000 8 H 3.462740 2.492214 0.000000 9 H 3.376992 3.147719 2.744421 0.000000 10 H 3.408351 4.829814 4.530935 3.099570 0.000000 11 H 2.137819 3.836834 3.753114 3.744931 2.262636 12 H 1.092141 2.398706 4.291686 3.992186 4.157003 13 H 2.132345 4.291663 5.089139 4.507904 2.774698 14 H 2.779837 3.991378 4.507393 2.512289 1.809404 15 H 3.912240 4.157258 2.774899 1.809406 2.520962 16 H 2.771441 3.101605 1.806352 2.946398 3.237652 11 12 13 14 15 11 H 0.000000 12 H 3.101606 0.000000 13 H 1.806349 2.492211 0.000000 14 H 2.946592 3.147702 2.745026 0.000000 15 H 3.237227 4.830162 4.530860 3.099570 0.000000 16 H 2.126701 3.836833 3.753145 3.744988 2.262706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486547 3.3476033 2.2037652 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2810126762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.869636286168E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-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=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350907 0.000447814 0.000244001 2 6 0.010650258 0.003789106 0.004394063 3 6 -0.012601221 -0.000227883 -0.004730619 4 6 -0.012600675 0.000202923 -0.004730588 5 6 0.010655293 -0.003768001 0.004394252 6 6 0.001349444 -0.000445112 0.000242309 7 1 0.000076244 -0.000119246 -0.000111669 8 1 0.001616244 0.000369371 0.000672505 9 1 -0.000674358 0.000020450 -0.000207135 10 1 -0.000770383 -0.000029520 -0.000312206 11 1 0.000351157 -0.000404665 0.000052155 12 1 0.000075555 0.000119440 -0.000112058 13 1 0.001616721 -0.000366140 0.000672597 14 1 -0.000674626 -0.000021786 -0.000207343 15 1 -0.000770846 0.000027946 -0.000312305 16 1 0.000350284 0.000405302 0.000052041 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601221 RMS 0.003736485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326824 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61232 # 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 1.241313 0.733048 -0.273546 2 6 0 0.530105 1.477696 0.583117 3 6 0 -1.679768 0.663905 -0.325822 4 6 0 -1.678394 -0.666977 -0.326118 5 6 0 0.532901 -1.476723 0.583193 6 6 0 1.242766 -0.730775 -0.273453 7 1 0 1.806691 1.199016 -1.083851 8 1 0 0.448507 2.551565 0.506838 9 1 0 -1.352625 1.255550 -1.170830 10 1 0 -2.048757 -1.263072 0.496602 11 1 0 0.018634 -1.070171 1.445235 12 1 0 1.809192 -1.195726 -1.083611 13 1 0 0.453431 -2.550759 0.507027 14 1 0 -1.349984 -1.257571 -1.171368 15 1 0 -2.051332 1.258866 0.497176 16 1 0 0.016776 1.070229 1.445286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339473 0.000000 3 C 2.922367 2.524275 0.000000 4 C 3.238444 3.209953 1.330883 0.000000 5 C 2.473648 2.954420 3.210062 2.524353 0.000000 6 C 1.463824 2.473649 3.238685 2.922331 1.339473 7 H 1.092416 2.118045 3.607818 4.025159 3.400170 8 H 2.131794 1.079663 2.964142 3.946712 4.029895 9 H 2.794037 2.582702 1.082176 2.125035 3.754613 10 H 3.924561 3.764282 2.127387 1.081372 2.591931 11 H 2.775023 2.737969 3.004702 2.485993 1.082992 12 H 2.167685 3.400180 4.025582 3.607856 2.118045 13 H 3.466041 4.029903 3.946928 2.964362 1.079662 14 H 3.388727 3.754283 2.125036 1.082175 2.582977 15 H 3.422281 2.592121 1.081372 2.127385 3.764187 16 H 2.137186 1.082992 2.485998 3.004889 2.737983 6 7 8 9 10 6 C 0.000000 7 H 2.167683 0.000000 8 H 3.466044 2.490853 0.000000 9 H 3.389223 3.161019 2.781780 0.000000 10 H 3.422054 4.839854 4.559373 3.099740 0.000000 11 H 2.137189 3.839614 3.765946 3.759405 2.282810 12 H 1.092416 2.394743 4.292223 4.001681 4.169578 13 H 2.131792 4.292204 5.102326 4.534868 2.814106 14 H 2.793944 4.000885 4.534365 2.513123 1.808436 15 H 3.924745 4.169841 2.814313 1.808437 2.521940 16 H 2.775019 3.101116 1.805943 2.958660 3.257410 11 12 13 14 15 11 H 0.000000 12 H 3.101117 0.000000 13 H 1.805941 2.490849 0.000000 14 H 2.958859 3.161000 2.782382 0.000000 15 H 3.256991 4.840202 4.559296 3.099740 0.000000 16 H 2.140401 3.839613 3.765973 3.759464 2.282886 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261271 3.2927386 2.1772208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9431184501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.849769308945E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-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 0.001359161 0.000325330 0.000268382 2 6 0.009462382 0.003185538 0.003846289 3 6 -0.011323981 -0.000158837 -0.004195434 4 6 -0.011323540 0.000136470 -0.004195492 5 6 0.009466618 -0.003166812 0.003846451 6 6 0.001357867 -0.000322675 0.000266949 7 1 0.000079085 -0.000103484 -0.000090398 8 1 0.001460043 0.000300108 0.000587959 9 1 -0.000647958 0.000014758 -0.000202412 10 1 -0.000753104 -0.000022427 -0.000295241 11 1 0.000363487 -0.000371451 0.000081819 12 1 0.000078501 0.000103672 -0.000090725 13 1 0.001460391 -0.000297191 0.000588032 14 1 -0.000648174 -0.000016028 -0.000202593 15 1 -0.000753480 0.000020895 -0.000295308 16 1 0.000362701 0.000372132 0.000081721 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323981 RMS 0.003331156 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 = 0.002320760 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87363 # 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 1.243644 0.733516 -0.273096 2 6 0 0.545237 1.482618 0.589245 3 6 0 -1.698005 0.663596 -0.332521 4 6 0 -1.696630 -0.666704 -0.332817 5 6 0 0.548039 -1.481615 0.589322 6 6 0 1.245096 -0.731239 -0.273005 7 1 0 1.808322 1.197101 -1.085618 8 1 0 0.476204 2.557697 0.517818 9 1 0 -1.365174 1.255885 -1.174753 10 1 0 -2.063474 -1.263485 0.490842 11 1 0 0.025763 -1.077116 1.447161 12 1 0 1.810812 -1.193807 -1.085384 13 1 0 0.481135 -2.556836 0.518008 14 1 0 -1.362537 -1.257931 -1.175295 15 1 0 -2.066056 1.259250 0.491415 16 1 0 0.023890 1.077187 1.447211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 C 2.943080 2.559802 0.000000 4 C 3.257207 3.239715 1.330302 0.000000 5 C 2.476780 2.964234 3.239821 2.559875 0.000000 6 C 1.464756 2.476781 3.257445 2.943041 1.338865 7 H 1.092686 2.117090 3.625757 4.040442 3.401361 8 H 2.131231 1.079659 3.006306 3.980145 4.040583 9 H 2.809232 2.610128 1.082099 2.124870 3.777070 10 H 3.938102 3.788950 2.127237 1.081266 2.622457 11 H 2.778653 2.749202 3.027990 2.510657 1.082719 12 H 2.167041 3.401370 4.040860 3.625789 2.117089 13 H 3.468960 4.040590 3.980356 3.006520 1.079658 14 H 3.401765 3.776746 2.124870 1.082098 2.610404 15 H 3.437293 2.622654 1.081265 2.127236 3.788855 16 H 2.136672 1.082720 2.510662 3.028176 2.749213 6 7 8 9 10 6 C 0.000000 7 H 2.167039 0.000000 8 H 3.468962 2.489330 0.000000 9 H 3.402252 3.175292 2.819607 0.000000 10 H 3.437060 4.850826 4.588260 3.099848 0.000000 11 H 2.136674 3.842467 3.778682 3.775187 2.305253 12 H 1.092686 2.390910 4.292461 4.011966 4.183232 13 H 2.131230 4.292445 5.114535 4.561923 2.854563 14 H 2.809142 4.011180 4.561427 2.513817 1.807583 15 H 3.938287 4.183503 2.854776 1.807585 2.522737 16 H 2.778650 3.100612 1.805621 2.972562 3.278792 11 12 13 14 15 11 H 0.000000 12 H 3.100613 0.000000 13 H 1.805620 2.489327 0.000000 14 H 2.972768 3.175270 2.820205 0.000000 15 H 3.278378 4.851174 4.588181 3.099848 0.000000 16 H 2.154304 3.842466 3.778706 3.775247 2.305334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050462 3.2382034 2.1508854 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061875596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.832045872262E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366811 0.000236660 0.000287738 2 6 0.008351039 0.002636742 0.003341584 3 6 -0.010123904 -0.000110441 -0.003695363 4 6 -0.010123559 0.000090492 -0.003695490 5 6 0.008354520 -0.002620231 0.003341724 6 6 0.001365694 -0.000234031 0.000286545 7 1 0.000077820 -0.000088557 -0.000074482 8 1 0.001292043 0.000237200 0.000504858 9 1 -0.000609171 0.000010390 -0.000191464 10 1 -0.000721131 -0.000016578 -0.000274036 11 1 0.000365847 -0.000330467 0.000102008 12 1 0.000077330 0.000088733 -0.000074754 13 1 0.001292279 -0.000234623 0.000504911 14 1 -0.000609344 -0.000011573 -0.000191622 15 1 -0.000721429 0.000015116 -0.000274076 16 1 0.000365156 0.000331168 0.000101919 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123904 RMS 0.002952838 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 = 0.002372643 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13493 # 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 1.246294 0.733891 -0.272564 2 6 0 0.560255 1.487175 0.595246 3 6 0 -1.716367 0.663343 -0.339159 4 6 0 -1.714992 -0.666487 -0.339455 5 6 0 0.563063 -1.486142 0.595323 6 6 0 1.247744 -0.731608 -0.272475 7 1 0 1.810103 1.195267 -1.087294 8 1 0 0.503602 2.563283 0.528376 9 1 0 -1.378378 1.256162 -1.178876 10 1 0 -2.079244 -1.263818 0.484836 11 1 0 0.033816 -1.083994 1.449666 12 1 0 1.812583 -1.191969 -1.087065 13 1 0 0.508540 -2.562367 0.528567 14 1 0 -1.375745 -1.258233 -1.179421 15 1 0 -2.081831 1.259551 0.485407 16 1 0 0.031929 1.084081 1.449714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338351 0.000000 3 C 2.964250 2.595153 0.000000 4 C 3.276393 3.269354 1.329830 0.000000 5 C 2.479633 2.973319 3.269456 2.595223 0.000000 6 C 1.465500 2.479633 3.276628 2.964208 1.338351 7 H 1.092946 2.116193 3.643987 4.056067 3.402391 8 H 2.130674 1.079671 3.048058 4.013316 4.050415 9 H 2.825433 2.638024 1.082033 2.124739 3.799633 10 H 3.952682 3.814067 2.127109 1.081175 2.653944 11 H 2.782244 2.760087 3.052249 2.536454 1.082464 12 H 2.166340 3.402398 4.056480 3.644014 2.116192 13 H 3.471514 4.050422 4.013523 3.048265 1.079671 14 H 3.415558 3.799316 2.124739 1.082033 2.638301 15 H 3.453587 2.654147 1.081174 2.127108 3.813971 16 H 2.136249 1.082464 2.536460 3.052433 2.760097 6 7 8 9 10 6 C 0.000000 7 H 2.166339 0.000000 8 H 3.471516 2.487730 0.000000 9 H 3.416037 3.190377 2.857468 0.000000 10 H 3.453348 4.862685 4.617325 3.099911 0.000000 11 H 2.136250 3.845307 3.791056 3.792078 2.329862 12 H 1.092947 2.387237 4.292435 4.022935 4.197898 13 H 2.130673 4.292422 5.125653 4.588789 2.895646 14 H 2.825345 4.022160 4.588301 2.514396 1.806846 15 H 3.952869 4.198175 2.895865 1.806847 2.523370 16 H 2.782242 3.100108 1.805375 2.987986 3.301616 11 12 13 14 15 11 H 0.000000 12 H 3.100109 0.000000 13 H 1.805374 2.487727 0.000000 14 H 2.988197 3.190353 2.858062 0.000000 15 H 3.301206 4.863032 4.617244 3.099911 0.000000 16 H 2.168075 3.845306 3.791076 3.792140 2.329949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854662 3.1839821 2.1247578 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708622577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816343361431E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.001372973 0.000172627 0.000300092 2 6 0.007320614 0.002142949 0.002882136 3 6 -0.009007984 -0.000076312 -0.003233203 4 6 -0.009007720 0.000058597 -0.003233383 5 6 0.007323394 -0.002128485 0.002882257 6 6 0.001372024 -0.000170008 0.000299118 7 1 0.000074111 -0.000074430 -0.000062434 8 1 0.001121427 0.000182353 0.000426281 9 1 -0.000563088 0.000007105 -0.000176523 10 1 -0.000679453 -0.000011904 -0.000250652 11 1 0.000360964 -0.000285064 0.000115033 12 1 0.000073704 0.000074590 -0.000062657 13 1 0.001121570 -0.000180121 0.000426314 14 1 -0.000563224 -0.000008191 -0.000176659 15 1 -0.000679684 0.000010529 -0.000250672 16 1 0.000360372 0.000285766 0.000114953 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007984 RMS 0.002603430 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 = 0.002441082 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39624 # 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 1.249318 0.734190 -0.271944 2 6 0 0.575152 1.491338 0.601119 3 6 0 -1.734889 0.663132 -0.345734 4 6 0 -1.733513 -0.666312 -0.346031 5 6 0 0.577966 -1.490276 0.601196 6 6 0 1.250765 -0.731902 -0.271857 7 1 0 1.812013 1.193534 -1.088921 8 1 0 0.530370 2.568282 0.538432 9 1 0 -1.392144 1.256392 -1.183138 10 1 0 -2.096003 -1.264078 0.478621 11 1 0 0.042802 -1.090637 1.452728 12 1 0 1.814483 -1.190232 -1.088698 13 1 0 0.535313 -2.567312 0.538624 14 1 0 -1.389514 -1.258489 -1.183686 15 1 0 -2.098597 1.259776 0.479192 16 1 0 0.040901 1.090742 1.452774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 C 2.985964 2.630350 0.000000 4 C 3.296085 3.298861 1.329444 0.000000 5 C 2.482204 2.981615 3.298960 2.630416 0.000000 6 C 1.466093 2.482204 3.296317 2.985920 1.337913 7 H 1.093194 2.115360 3.662535 4.072059 3.403264 8 H 2.130138 1.079696 3.089134 4.045991 4.059322 9 H 2.842585 2.666276 1.081978 2.124634 3.822220 10 H 3.968324 3.839582 2.126993 1.081098 2.686317 11 H 2.785708 2.770420 3.077394 2.563373 1.082228 12 H 2.165618 3.403269 4.072468 3.662557 2.115359 13 H 3.473722 4.059327 4.046192 3.089334 1.079695 14 H 3.430084 3.821909 2.124634 1.081977 2.666553 15 H 3.471164 2.686525 1.081098 2.126992 3.839487 16 H 2.135896 1.082228 2.563379 3.077578 2.770429 6 7 8 9 10 6 C 0.000000 7 H 2.165617 0.000000 8 H 3.473723 2.486125 0.000000 9 H 3.430556 3.206158 2.894982 0.000000 10 H 3.470921 4.875411 4.646331 3.099939 0.000000 11 H 2.135898 3.848054 3.802807 3.809909 2.356577 12 H 1.093194 2.383767 4.292194 4.034520 4.213531 13 H 2.130137 4.292183 5.135596 4.615221 2.936979 14 H 2.842499 4.033754 4.614739 2.514882 1.806218 15 H 3.968511 4.213814 2.937203 1.806219 2.523855 16 H 2.785705 3.099615 1.805194 3.004844 3.325735 11 12 13 14 15 11 H 0.000000 12 H 3.099616 0.000000 13 H 1.805193 2.486122 0.000000 14 H 3.005060 3.206132 2.895571 0.000000 15 H 3.325328 4.875758 4.646248 3.099939 0.000000 16 H 2.181380 3.848053 3.802824 3.809973 2.356668 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674479 3.1300569 2.0988380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376626527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802520325496E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-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=2.34D-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 0.001375285 0.000126326 0.000304397 2 6 0.006372963 0.001703451 0.002468136 3 6 -0.007978573 -0.000052192 -0.002809854 4 6 -0.007978376 0.000036527 -0.002810071 5 6 0.006375101 -0.001690863 0.002468238 6 6 0.001374490 -0.000123713 0.000303614 7 1 0.000069307 -0.000061149 -0.000052988 8 1 0.000955516 0.000136225 0.000354415 9 1 -0.000513360 0.000004671 -0.000159275 10 1 -0.000631734 -0.000008282 -0.000226504 11 1 0.000350344 -0.000238020 0.000122301 12 1 0.000068973 0.000061292 -0.000053169 13 1 0.000955586 -0.000134329 0.000354432 14 1 -0.000513466 -0.000005656 -0.000159392 15 1 -0.000631911 0.000007005 -0.000226508 16 1 0.000349853 0.000238708 0.000122228 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978573 RMS 0.002283594 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 = 0.002496475 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65754 # 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 1.252773 0.734429 -0.271238 2 6 0 0.589914 1.495073 0.606859 3 6 0 -1.753597 0.662954 -0.352242 4 6 0 -1.752221 -0.666172 -0.352540 5 6 0 0.592732 -1.493981 0.606936 6 6 0 1.254218 -0.732134 -0.271152 7 1 0 1.814052 1.191929 -1.090528 8 1 0 0.556209 2.572663 0.547932 9 1 0 -1.406396 1.256583 -1.187484 10 1 0 -2.113702 -1.264273 0.472229 11 1 0 0.052724 -1.096878 1.456321 12 1 0 1.816513 -1.188624 -1.090310 13 1 0 0.561154 -2.571642 0.548124 14 1 0 -1.403768 -1.258707 -1.188036 15 1 0 -2.116300 1.259936 0.472800 16 1 0 0.050810 1.097002 1.456365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 C 3.008310 2.665397 0.000000 4 C 3.316366 3.328216 1.329127 0.000000 5 C 2.484483 2.989056 3.328312 2.665459 0.000000 6 C 1.466564 2.484483 3.316595 3.008264 1.337540 7 H 1.093425 2.114599 3.681440 4.088456 3.403986 8 H 2.129634 1.079726 3.129298 4.077959 4.067236 9 H 2.860652 2.694772 1.081930 2.124550 3.844745 10 H 3.985060 3.865444 2.126884 1.081035 2.719504 11 H 2.788953 2.779994 3.103338 2.591392 1.082014 12 H 2.164905 3.403991 4.088860 3.681457 2.114599 13 H 3.475600 4.067241 4.078155 3.129492 1.079726 14 H 3.445333 3.844440 2.124551 1.081930 2.695050 15 H 3.490043 2.719716 1.081035 2.126883 3.865348 16 H 2.135599 1.082014 2.591398 3.103521 2.780001 6 7 8 9 10 6 C 0.000000 7 H 2.164905 0.000000 8 H 3.475601 2.484581 0.000000 9 H 3.445798 3.222555 2.931817 0.000000 10 H 3.489796 4.889007 4.675065 3.099943 0.000000 11 H 2.135601 3.850630 3.813685 3.828514 2.385344 12 H 1.093425 2.380554 4.291792 4.046680 4.230112 13 H 2.129634 4.291783 5.144307 4.641002 2.978226 14 H 2.860567 4.045923 4.640527 2.515292 1.805690 15 H 3.985248 4.230400 2.978456 1.805691 2.524211 16 H 2.788951 3.099145 1.805064 3.023054 3.351009 11 12 13 14 15 11 H 0.000000 12 H 3.099145 0.000000 13 H 1.805063 2.484579 0.000000 14 H 3.023274 3.222526 2.932400 0.000000 15 H 3.350605 4.889354 4.674979 3.099942 0.000000 16 H 2.193880 3.850630 3.813699 3.828580 2.385438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510601 3.0764196 2.0731312 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070845445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.790423941396E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.001370673 0.000092677 0.000300387 2 6 0.005508642 0.001317574 0.002098619 3 6 -0.007035346 -0.000035174 -0.002425137 4 6 -0.007035204 0.000021380 -0.002425377 5 6 0.005510203 -0.001306695 0.002098700 6 6 0.001370011 -0.000090077 0.000299773 7 1 0.000064474 -0.000048839 -0.000045113 8 1 0.000799974 0.000098698 0.000290716 9 1 -0.000462595 0.000002886 -0.000140982 10 1 -0.000580726 -0.000005555 -0.000202573 11 1 0.000334809 -0.000191686 0.000124615 12 1 0.000064207 0.000048967 -0.000045257 13 1 0.000799994 -0.000097114 0.000290723 14 1 -0.000462677 -0.000003770 -0.000141082 15 1 -0.000580858 0.000004381 -0.000202566 16 1 0.000334419 0.000192348 0.000124553 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035346 RMS 0.001993251 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 = 0.002520837 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91884 # 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 1.256714 0.734620 -0.270448 2 6 0 0.604518 1.498343 0.612460 3 6 0 -1.772514 0.662804 -0.358673 4 6 0 -1.771138 -0.666059 -0.358971 5 6 0 0.607340 -1.497222 0.612538 6 6 0 1.258158 -0.732318 -0.270364 7 1 0 1.816243 1.190483 -1.092124 8 1 0 0.580864 2.576410 0.556847 9 1 0 -1.421064 1.256744 -1.191863 10 1 0 -2.132296 -1.264414 0.465689 11 1 0 0.063561 -1.102551 1.460409 12 1 0 1.818696 -1.187173 -1.091911 13 1 0 0.585811 -2.575340 0.557039 14 1 0 -1.418439 -1.258896 -1.192418 15 1 0 -2.134898 1.260039 0.466261 16 1 0 0.061636 1.102697 1.460451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 3.031363 2.700278 0.000000 4 C 3.337308 3.357388 1.328864 0.000000 5 C 2.486457 2.995566 3.357480 2.700337 0.000000 6 C 1.466938 2.486457 3.337534 3.031316 1.337221 7 H 1.093634 2.113921 3.700752 4.105309 3.404568 8 H 2.129174 1.079760 3.168351 4.109043 4.074099 9 H 2.879604 2.723405 1.081890 2.124483 3.867120 10 H 4.002927 3.891595 2.126778 1.080985 2.753428 11 H 2.791895 2.788602 3.129970 2.620456 1.081825 12 H 2.164235 3.404571 4.105709 3.700766 2.113921 13 H 3.477165 4.074103 4.109234 3.168539 1.079760 14 H 3.461298 3.866821 2.124484 1.081890 2.723683 15 H 3.510247 2.753645 1.080984 2.126777 3.891497 16 H 2.135346 1.081825 2.620462 3.130152 2.788607 6 7 8 9 10 6 C 0.000000 7 H 2.164234 0.000000 8 H 3.477166 2.483155 0.000000 9 H 3.461757 3.239521 2.967697 0.000000 10 H 3.509997 4.903494 4.703347 3.099930 0.000000 11 H 2.135347 3.852963 3.823452 3.847718 2.416083 12 H 1.093634 2.377657 4.291292 4.059405 4.247637 13 H 2.129173 4.291285 5.151752 4.665948 3.019103 14 H 2.879521 4.058655 4.665481 2.515641 1.805254 15 H 4.003115 4.247930 3.019338 1.805255 2.524454 16 H 2.791893 3.098708 1.804973 3.042516 3.377292 11 12 13 14 15 11 H 0.000000 12 H 3.098708 0.000000 13 H 1.804973 2.483153 0.000000 14 H 3.042739 3.239490 2.968273 0.000000 15 H 3.376890 4.903840 4.703257 3.099929 0.000000 16 H 2.205249 3.852962 3.823463 3.847786 2.416181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363746 3.0230809 2.0476491 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796540506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779895762310E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356037 0.000068039 0.000288613 2 6 0.004727411 0.000984917 0.001771808 3 6 -0.006176466 -0.000023222 -0.002078265 4 6 -0.006176359 0.000011123 -0.002078516 5 6 0.004728472 -0.000975578 0.001771874 6 6 0.001355493 -0.000065467 0.000288133 7 1 0.000060389 -0.000037679 -0.000038041 8 1 0.000658931 0.000069087 0.000235961 9 1 -0.000412635 0.000001579 -0.000122575 10 1 -0.000528556 -0.000003553 -0.000179546 11 1 0.000314920 -0.000148065 0.000122497 12 1 0.000060176 0.000037794 -0.000038153 13 1 0.000658913 -0.000067788 0.000235960 14 1 -0.000412698 -0.000002365 -0.000122662 15 1 -0.000528650 0.000002486 -0.000179530 16 1 0.000314623 0.000148691 0.000122444 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176466 RMS 0.001731831 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 = 0.002508241 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18013 # 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 1.261194 0.734771 -0.269582 2 6 0 0.618932 1.501114 0.617914 3 6 0 -1.791650 0.662676 -0.365013 4 6 0 -1.790274 -0.665968 -0.365312 5 6 0 0.621756 -1.499965 0.617992 6 6 0 1.262636 -0.732461 -0.269500 7 1 0 1.818636 1.189224 -1.093699 8 1 0 0.604142 2.579518 0.565182 9 1 0 -1.436086 1.256879 -1.196223 10 1 0 -2.151742 -1.264507 0.459027 11 1 0 0.075254 -1.107509 1.464928 12 1 0 1.821083 -1.185910 -1.093490 13 1 0 0.609090 -2.578401 0.565375 14 1 0 -1.433464 -1.259060 -1.196781 15 1 0 -2.154347 1.260094 0.459600 16 1 0 0.073318 1.107678 1.464969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 C 3.055186 2.734964 0.000000 4 C 3.358972 3.386333 1.328645 0.000000 5 C 2.488115 3.001081 3.386421 2.735019 0.000000 6 C 1.467233 2.488114 3.359195 3.055137 1.336948 7 H 1.093818 2.113335 3.720538 4.122683 3.405018 8 H 2.128764 1.079793 3.206145 4.139109 4.079863 9 H 2.899410 2.752061 1.081856 2.124431 3.889252 10 H 4.021954 3.917976 2.126675 1.080946 2.788011 11 H 2.794454 2.796056 3.157146 2.650459 1.081660 12 H 2.163635 3.405020 4.123080 3.720548 2.113335 13 H 3.478434 4.079866 4.139294 3.206326 1.079793 14 H 3.477965 3.888959 2.124431 1.081856 2.752338 15 H 3.531797 2.788230 1.080945 2.126674 3.917877 16 H 2.135128 1.081660 2.650465 3.157328 2.796061 6 7 8 9 10 6 C 0.000000 7 H 2.163634 0.000000 8 H 3.478435 2.481895 0.000000 9 H 3.478418 3.257040 3.002408 0.000000 10 H 3.531544 4.918908 4.731035 3.099905 0.000000 11 H 2.135129 3.854988 3.831896 3.867325 2.448672 12 H 1.093818 2.375135 4.290755 4.072705 4.266125 13 H 2.128764 4.290749 5.157921 4.689920 3.059382 14 H 2.899329 4.071962 4.689459 2.515941 1.804898 15 H 4.022142 4.266422 3.059622 1.804898 2.524602 16 H 2.794452 3.098316 1.804910 3.063087 3.404420 11 12 13 14 15 11 H 0.000000 12 H 3.098317 0.000000 13 H 1.804910 2.481893 0.000000 14 H 3.063314 3.257007 3.002978 0.000000 15 H 3.404019 4.919254 4.730942 3.099904 0.000000 16 H 2.215187 3.854988 3.831905 3.867396 2.448773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234566 2.9700763 2.0224095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559394893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.770776555828E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328884 0.000049813 0.000270418 2 6 0.004028339 0.000705116 0.001485280 3 6 -0.005399229 -0.000014865 -0.001768052 4 6 -0.005399149 0.000004298 -0.001768303 5 6 0.004028977 -0.000697155 0.001485330 6 6 0.001328439 -0.000047292 0.000270052 7 1 0.000057512 -0.000027866 -0.000031284 8 1 0.000534987 0.000046371 0.000190220 9 1 -0.000364731 0.000000616 -0.000104722 10 1 -0.000476893 -0.000002113 -0.000157921 11 1 0.000291262 -0.000108822 0.000116438 12 1 0.000057348 0.000027973 -0.000031370 13 1 0.000534945 -0.000045319 0.000190214 14 1 -0.000364779 -0.000001308 -0.000104796 15 1 -0.000476961 0.000001150 -0.000157900 16 1 0.000291050 0.000109404 0.000116395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399229 RMS 0.001498368 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 = 0.002463674 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44142 # 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 1.266251 0.734892 -0.268650 2 6 0 0.633121 1.503363 0.623206 3 6 0 -1.811008 0.662566 -0.371243 4 6 0 -1.809631 -0.665896 -0.371543 5 6 0 0.635947 -1.502186 0.623284 6 6 0 1.267692 -0.732571 -0.268569 7 1 0 1.821312 1.188176 -1.095220 8 1 0 0.625922 2.581994 0.572972 9 1 0 -1.451394 1.256995 -1.200510 10 1 0 -2.172001 -1.264563 0.452270 11 1 0 0.087695 -1.111629 1.469788 12 1 0 1.823753 -1.184857 -1.095014 13 1 0 0.630869 -2.580835 0.573164 14 1 0 -1.448774 -1.259204 -1.201072 15 1 0 -2.174609 1.260109 0.452843 16 1 0 0.085751 1.111823 1.469827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336715 0.000000 3 C 3.079818 2.769410 0.000000 4 C 3.381397 3.415003 1.328462 0.000000 5 C 2.489446 3.005550 3.415088 2.769462 0.000000 6 C 1.467464 2.489446 3.381618 3.079767 1.336715 7 H 1.093974 2.112849 3.740877 4.140657 3.405348 8 H 2.128412 1.079825 3.242588 4.168071 4.084502 9 H 2.920026 2.780619 1.081828 2.124389 3.911049 10 H 4.042168 3.944534 2.126574 1.080917 2.823169 11 H 2.796569 2.802209 3.184687 2.681235 1.081520 12 H 2.163128 3.405350 4.141051 3.740884 2.112848 13 H 3.479426 4.084505 4.168251 3.242762 1.079825 14 H 3.495310 3.910761 2.124389 1.081828 2.780895 15 H 3.554704 2.823392 1.080917 2.126573 3.944432 16 H 2.134938 1.081520 2.681243 3.184870 2.802212 6 7 8 9 10 6 C 0.000000 7 H 2.163127 0.000000 8 H 3.479426 2.480837 0.000000 9 H 3.495757 3.275123 3.035804 0.000000 10 H 3.554449 4.935302 4.758041 3.099873 0.000000 11 H 2.134938 3.856657 3.838857 3.887116 2.482933 12 H 1.093974 2.373035 4.290239 4.086608 4.285614 13 H 2.128411 4.290234 5.162832 4.712821 3.098914 14 H 2.919947 4.085871 4.712367 2.516201 1.804612 15 H 4.042356 4.285914 3.099159 1.804613 2.524674 16 H 2.796568 3.097978 1.804865 3.084574 3.432212 11 12 13 14 15 11 H 0.000000 12 H 3.097979 0.000000 13 H 1.804865 2.480835 0.000000 14 H 3.084802 3.275089 3.036369 0.000000 15 H 3.431812 4.935647 4.757944 3.099872 0.000000 16 H 2.223453 3.856657 3.838864 3.887189 2.483037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123506 2.9174678 1.9974323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365203798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.762910590639E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287866 0.000036215 0.000247885 2 6 0.003409562 0.000477337 0.001235985 3 6 -0.004700355 -0.000009034 -0.001493012 4 6 -0.004700298 -0.000000160 -0.001493255 5 6 0.003409860 -0.000470596 0.001236020 6 6 0.001287503 -0.000033770 0.000247611 7 1 0.000055980 -0.000019564 -0.000024644 8 1 0.000429280 0.000029401 0.000152917 9 1 -0.000319678 -0.000000111 -0.000087850 10 1 -0.000427065 -0.000001086 -0.000138050 11 1 0.000264616 -0.000075215 0.000107082 12 1 0.000055854 0.000019666 -0.000024709 13 1 0.000429224 -0.000028557 0.000152910 14 1 -0.000319713 -0.000000494 -0.000087914 15 1 -0.000427113 0.000000224 -0.000138026 16 1 0.000264476 0.000075746 0.000107049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700355 RMS 0.001291525 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 = 0.002400630 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70271 # 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 1.271913 0.734987 -0.267660 2 6 0 0.647050 1.505083 0.628318 3 6 0 -1.830579 0.662470 -0.377341 4 6 0 -1.829203 -0.665838 -0.377642 5 6 0 0.649877 -1.503878 0.628396 6 6 0 1.273352 -0.732656 -0.267580 7 1 0 1.824375 1.187355 -1.096636 8 1 0 0.646166 2.583865 0.580267 9 1 0 -1.466915 1.257094 -1.204670 10 1 0 -2.193040 -1.264590 0.445437 11 1 0 0.100726 -1.114839 1.474869 12 1 0 1.826810 -1.184031 -1.096433 13 1 0 0.651111 -2.582666 0.580459 14 1 0 -1.464296 -1.259332 -1.205234 15 1 0 -2.195650 1.260093 0.446012 16 1 0 0.098776 1.115058 1.474906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 3.105277 2.803568 0.000000 4 C 3.404603 3.443353 1.328309 0.000000 5 C 2.490454 3.008963 3.443434 2.803616 0.000000 6 C 1.467643 2.490454 3.404821 3.105225 1.336517 7 H 1.094099 2.112466 3.761859 4.159316 3.405572 8 H 2.128119 1.079852 3.277657 4.195904 4.088029 9 H 2.941387 2.808948 1.081805 2.124357 3.932417 10 H 4.063584 3.971227 2.126476 1.080898 2.858830 11 H 2.798203 2.806975 3.212389 2.712567 1.081404 12 H 2.162731 3.405574 4.159706 3.761863 2.112465 13 H 3.480161 4.088031 4.196078 3.277826 1.079852 14 H 3.513288 3.932135 2.124357 1.081805 2.809222 15 H 3.578974 2.859056 1.080898 2.126475 3.971124 16 H 2.134769 1.081404 2.712576 3.212574 2.806977 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 3.480161 2.480004 0.000000 9 H 3.513730 3.293801 3.067806 0.000000 10 H 3.578717 4.952741 4.784336 3.099838 0.000000 11 H 2.134770 3.857940 3.844246 3.906851 2.518634 12 H 1.094099 2.371387 4.289788 4.101150 4.306164 13 H 2.128119 4.289785 5.166533 4.734603 3.137635 14 H 2.941309 4.100418 4.734156 2.516427 1.804386 15 H 4.063770 4.306466 3.137884 1.804387 2.524684 16 H 2.798202 3.097700 1.804829 3.106717 3.460485 11 12 13 14 15 11 H 0.000000 12 H 3.097700 0.000000 13 H 1.804829 2.480003 0.000000 14 H 3.106947 3.293765 3.068364 0.000000 15 H 3.460085 4.953086 4.784236 3.099838 0.000000 16 H 2.229898 3.857940 3.844252 3.906927 2.518740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030633 2.8653405 1.9727342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219203209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.756149377456E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233085 0.000026000 0.000223500 2 6 0.002868031 0.000299690 0.001020396 3 6 -0.004076065 -0.000004938 -0.001251340 4 6 -0.004076026 -0.000003030 -0.001251574 5 6 0.002868067 -0.000294015 0.001020417 6 6 0.001232792 -0.000023659 0.000223300 7 1 0.000055631 -0.000012864 -0.000018159 8 1 0.000341577 0.000017084 0.000122941 9 1 -0.000277912 -0.000000689 -0.000072192 10 1 -0.000380083 -0.000000344 -0.000120174 11 1 0.000235988 -0.000048005 0.000095287 12 1 0.000055541 0.000012964 -0.000018206 13 1 0.000341517 -0.000016413 0.000122935 14 1 -0.000277937 0.000000163 -0.000072247 15 1 -0.000380116 -0.000000423 -0.000120149 16 1 0.000235908 0.000048480 0.000095265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076065 RMS 0.001109619 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 = 0.002334751 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96400 # 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 1.278191 0.735062 -0.266618 2 6 0 0.660687 1.506293 0.633227 3 6 0 -1.850350 0.662386 -0.383283 4 6 0 -1.848973 -0.665792 -0.383585 5 6 0 0.663514 -1.505062 0.633305 6 6 0 1.279628 -0.732720 -0.266538 7 1 0 1.827948 1.186762 -1.097879 8 1 0 0.664914 2.585175 0.587120 9 1 0 -1.482559 1.257178 -1.208639 10 1 0 -2.214839 -1.264594 0.438544 11 1 0 0.114150 -1.117126 1.480027 12 1 0 1.830378 -1.183431 -1.097679 13 1 0 0.669856 -2.583939 0.587312 14 1 0 -1.479942 -1.259446 -1.209207 15 1 0 -2.217450 1.260053 0.439120 16 1 0 0.112197 1.117373 1.480064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 3.131559 2.837389 0.000000 4 C 3.428590 3.471348 1.328179 0.000000 5 C 2.491153 3.011356 3.471424 2.837433 0.000000 6 C 1.467783 2.491153 3.428806 3.131506 1.336349 7 H 1.094194 2.112185 3.783582 4.178746 3.405703 8 H 2.127885 1.079875 3.311397 4.222640 4.090498 9 H 2.963402 2.836905 1.081786 2.124333 3.953272 10 H 4.086213 3.998045 2.126382 1.080887 2.894938 11 H 2.799351 2.810356 3.240038 2.744194 1.081311 12 H 2.162450 3.405705 4.179134 3.783584 2.112184 13 H 3.480666 4.090500 4.222809 3.311560 1.079875 14 H 3.531832 3.952994 2.124333 1.081786 2.837178 15 H 3.604607 2.895166 1.080886 2.126381 3.997939 16 H 2.134620 1.081311 2.744205 3.240224 2.810358 6 7 8 9 10 6 C 0.000000 7 H 2.162450 0.000000 8 H 3.480666 2.479401 0.000000 9 H 3.532270 3.313108 3.098382 0.000000 10 H 3.604349 4.971304 4.809966 3.099803 0.000000 11 H 2.134620 3.858834 3.848072 3.926287 2.555508 12 H 1.094194 2.370194 4.289434 4.116362 4.327857 13 H 2.127885 4.289431 5.169116 4.755261 3.175574 14 H 2.963325 4.115636 4.754820 2.516626 1.804213 15 H 4.086399 4.328162 3.175827 1.804213 2.524648 16 H 2.799350 3.097484 1.804796 3.129204 3.489072 11 12 13 14 15 11 H 0.000000 12 H 3.097484 0.000000 13 H 1.804796 2.479400 0.000000 14 H 3.129435 3.313070 3.098934 0.000000 15 H 3.488671 4.971647 4.809862 3.099802 0.000000 16 H 2.234500 3.858834 3.848077 3.926366 2.555617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955488 2.8137959 1.9483219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125228135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750354653467E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166108 0.000018297 0.000199698 2 6 0.002399314 0.000168715 0.000834731 3 6 -0.003522061 -0.000001989 -0.001040898 4 6 -0.003522028 -0.000004892 -0.001041113 5 6 0.002399167 -0.000163965 0.000834740 6 6 0.001165879 -0.000016082 0.000199559 7 1 0.000056104 -0.000007757 -0.000012017 8 1 0.000270536 0.000008491 0.000098887 9 1 -0.000239602 -0.000001187 -0.000057817 10 1 -0.000336663 0.000000228 -0.000104442 11 1 0.000206534 -0.000027390 0.000082065 12 1 0.000056041 0.000007857 -0.000012048 13 1 0.000270476 -0.000007961 0.000098883 14 1 -0.000239621 0.000000734 -0.000057864 15 1 -0.000336684 -0.000000907 -0.000104416 16 1 0.000206501 0.000027807 0.000082051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522061 RMS 0.000950669 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 = 0.002279667 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22529 # 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 1.285084 0.735123 -0.265521 2 6 0 0.674005 1.507041 0.637900 3 6 0 -1.870302 0.662311 -0.389042 4 6 0 -1.868926 -0.665757 -0.389345 5 6 0 0.676830 -1.505783 0.637979 6 6 0 1.286521 -0.732767 -0.265442 7 1 0 1.832161 1.186380 -1.098874 8 1 0 0.682271 2.585993 0.593566 9 1 0 -1.498222 1.257250 -1.212349 10 1 0 -2.237400 -1.264581 0.431595 11 1 0 0.127743 -1.118552 1.485111 12 1 0 1.834588 -1.183042 -1.098676 13 1 0 0.687210 -2.584721 0.593758 14 1 0 -1.495605 -1.259547 -1.212920 15 1 0 -2.240013 1.259995 0.432173 16 1 0 0.125789 1.118826 1.485146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158643 2.870832 0.000000 4 C 3.453343 3.498968 1.328069 0.000000 5 C 2.491575 3.012826 3.499041 2.870873 0.000000 6 C 1.467890 2.491574 3.453556 3.158589 1.336206 7 H 1.094259 2.111998 3.806145 4.199033 3.405758 8 H 2.127706 1.079894 3.343905 4.248364 4.092021 9 H 2.985950 2.864330 1.081772 2.124314 3.973527 10 H 4.110071 4.025013 2.126293 1.080883 2.931469 11 H 2.800046 2.812455 3.267431 2.775841 1.081239 12 H 2.162280 3.405759 4.199419 3.806146 2.111998 13 H 3.480974 4.092022 4.248527 3.344062 1.079894 14 H 3.550846 3.973255 2.124315 1.081772 2.864600 15 H 3.631608 2.931698 1.080882 2.126292 4.024905 16 H 2.134486 1.081239 2.775855 3.267620 2.812457 6 7 8 9 10 6 C 0.000000 7 H 2.162280 0.000000 8 H 3.480974 2.479015 0.000000 9 H 3.551280 3.333069 3.127529 0.000000 10 H 3.631350 4.991079 4.835042 3.099769 0.000000 11 H 2.134486 3.859368 3.850455 3.945185 2.593284 12 H 1.094259 2.369423 4.289189 4.132259 4.350800 13 H 2.127706 4.289186 5.170716 4.774817 3.212851 14 H 2.985873 4.131536 4.774381 2.516799 1.804082 15 H 4.110256 4.351106 3.213108 1.804083 2.524578 16 H 2.800045 3.097326 1.804762 3.151675 3.517849 11 12 13 14 15 11 H 0.000000 12 H 3.097326 0.000000 13 H 1.804762 2.479015 0.000000 14 H 3.151905 3.333030 3.128075 0.000000 15 H 3.517447 4.991422 4.834934 3.099769 0.000000 16 H 2.237378 3.859368 3.850458 3.945268 2.593396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897013 2.7629419 1.9241877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7085023172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.745400357656E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.53D-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 0.001089683 0.000012490 0.000178357 2 6 0.001997648 0.000079132 0.000675284 3 6 -0.003033495 0.000000246 -0.000859212 4 6 -0.003033467 -0.000006169 -0.000859409 5 6 0.001997387 -0.000075176 0.000675283 6 6 0.001089509 -0.000010420 0.000178269 7 1 0.000056946 -0.000004126 -0.000006445 8 1 0.000214058 0.000002862 0.000079341 9 1 -0.000204748 -0.000001673 -0.000044659 10 1 -0.000297239 0.000000730 -0.000090933 11 1 0.000177412 -0.000013004 0.000068431 12 1 0.000056908 0.000004227 -0.000006464 13 1 0.000214001 -0.000002441 0.000079338 14 1 -0.000204762 0.000001286 -0.000044699 15 1 -0.000297251 -0.000001329 -0.000090909 16 1 0.000177411 0.000013363 0.000068426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033495 RMS 0.000812504 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 = 0.002247894 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48657 # 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 1.292583 0.735171 -0.264357 2 6 0 0.686983 1.507403 0.642302 3 6 0 -1.890418 0.662244 -0.394593 4 6 0 -1.889042 -0.665729 -0.394897 5 6 0 0.689807 -1.506120 0.642380 6 6 0 1.294018 -0.732801 -0.264279 7 1 0 1.837145 1.186179 -1.099544 8 1 0 0.698386 2.586406 0.599609 9 1 0 -1.513770 1.257311 -1.215716 10 1 0 -2.260758 -1.264559 0.424578 11 1 0 0.141277 -1.119243 1.489965 12 1 0 1.839569 -1.182832 -1.099347 13 1 0 0.703321 -2.585102 0.599800 14 1 0 -1.511155 -1.259637 -1.216290 15 1 0 -2.263372 1.259925 0.425158 16 1 0 0.139323 1.119544 1.490000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 3.186499 2.903867 0.000000 4 C 3.478835 3.526215 1.327974 0.000000 5 C 2.491765 3.013524 3.526283 2.903904 0.000000 6 C 1.467972 2.491765 3.479047 3.186444 1.336085 7 H 1.094300 2.111891 3.829646 4.220255 3.405753 8 H 2.127575 1.079907 3.375313 4.273196 4.092758 9 H 3.008875 2.891037 1.081763 2.124301 3.993096 10 H 4.135188 4.052204 2.126209 1.080884 2.968437 11 H 2.800357 2.813467 3.294395 2.807235 1.081184 12 H 2.162207 3.405754 4.220639 3.829645 2.111891 13 H 3.481122 4.092759 4.273355 3.375465 1.079907 14 H 3.570207 3.992829 2.124301 1.081763 2.891304 15 H 3.660002 2.968669 1.080884 2.126208 4.052093 16 H 2.134366 1.081184 2.807252 3.294587 2.813468 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481122 2.478816 0.000000 9 H 3.570637 3.353682 3.155239 0.000000 10 H 3.659743 5.012172 4.859742 3.099739 0.000000 11 H 2.134366 3.859597 3.851614 3.963318 2.631717 12 H 1.094300 2.369012 4.289045 4.148822 4.375124 13 H 2.127575 4.289043 5.171510 4.793301 3.249662 14 H 3.008800 4.148103 4.792870 2.516949 1.803989 15 H 4.135373 4.375431 3.249922 1.803990 2.524486 16 H 2.800357 3.097221 1.804724 3.173736 3.546754 11 12 13 14 15 11 H 0.000000 12 H 3.097221 0.000000 13 H 1.804725 2.478815 0.000000 14 H 3.173965 3.353644 3.155780 0.000000 15 H 3.546349 5.012515 4.859631 3.099738 0.000000 16 H 2.238788 3.859598 3.851617 3.963406 2.631833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853596 2.7128841 1.9003082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098058051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.741173464389E-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=1.53D-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=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007238 0.000008082 0.000160419 2 6 0.001656260 0.000023954 0.000538748 3 6 -0.002605126 0.000002106 -0.000703564 4 6 -0.002605101 -0.000007189 -0.000703742 5 6 0.001655941 -0.000020672 0.000538739 6 6 0.001007114 -0.000006167 0.000160373 7 1 0.000057744 -0.000001761 -0.000001622 8 1 0.000169701 -0.000000444 0.000063128 9 1 -0.000173232 -0.000002221 -0.000032544 10 1 -0.000261959 0.000001260 -0.000079685 11 1 0.000149616 -0.000003998 0.000055244 12 1 0.000057724 0.000001864 -0.000001630 13 1 0.000169650 0.000000778 0.000063128 14 1 -0.000173243 0.000001893 -0.000032578 15 1 -0.000261966 -0.000001786 -0.000079662 16 1 0.000149639 0.000004301 0.000055246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605126 RMS 0.000692910 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 = 0.002261552 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74787 # 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 1.300671 0.735210 -0.263108 2 6 0 0.699606 1.507474 0.646387 3 6 0 -1.910679 0.662184 -0.399908 4 6 0 -1.909303 -0.665709 -0.400214 5 6 0 0.702427 -1.506166 0.646465 6 6 0 1.302105 -0.732825 -0.263030 7 1 0 1.843024 1.186117 -1.099814 8 1 0 0.713422 2.586518 0.605213 9 1 0 -1.529040 1.257361 -1.218637 10 1 0 -2.284989 -1.264531 0.417464 11 1 0 0.154526 -1.119377 1.494444 12 1 0 1.845448 -1.182760 -1.099617 13 1 0 0.718353 -2.585185 0.605405 14 1 0 -1.526426 -1.259716 -1.219214 15 1 0 -2.287604 1.259848 0.418046 16 1 0 0.152576 1.119705 1.494480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.215092 2.936467 0.000000 4 C 3.505040 3.553098 1.327894 0.000000 5 C 2.491783 3.013642 3.553162 2.936501 0.000000 6 C 1.468036 2.491783 3.505249 3.215037 1.335983 7 H 1.094322 2.111845 3.854175 4.242482 3.405707 8 H 2.127483 1.079917 3.405765 4.297272 4.092907 9 H 3.031986 2.916802 1.081758 2.124291 4.011874 10 H 4.161622 4.079734 2.126131 1.080891 3.005908 11 H 2.800380 2.813656 3.320783 2.838121 1.081143 12 H 2.162207 3.405707 4.242865 3.854174 2.111845 13 H 3.481153 4.092907 4.297426 3.405912 1.079917 14 H 3.589755 4.011611 2.124291 1.081758 2.917067 15 H 3.689842 3.006141 1.080890 2.126130 4.079620 16 H 2.134262 1.081143 2.838142 3.320980 2.813657 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 3.481153 2.478758 0.000000 9 H 3.590182 3.374909 3.181466 0.000000 10 H 3.689583 5.034709 4.884291 3.099713 0.000000 11 H 2.134262 3.859598 3.851850 3.980462 2.670615 12 H 1.094322 2.368878 4.288984 4.165996 4.400992 13 H 2.127483 4.288983 5.171705 4.810724 3.286262 14 H 3.031911 4.165278 4.810298 2.517078 1.803928 15 H 4.161805 4.401298 3.286525 1.803928 2.524380 16 H 2.800379 3.097158 1.804684 3.194962 3.575789 11 12 13 14 15 11 H 0.000000 12 H 3.097158 0.000000 13 H 1.804684 2.478757 0.000000 14 H 3.195188 3.374871 3.182001 0.000000 15 H 3.575380 5.035053 4.884175 3.099712 0.000000 16 H 2.239083 3.859599 3.851853 3.980555 2.670735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823268 2.6637202 1.8766495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162129391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737573762803E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-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=9.69D-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 0.000922339 0.000004723 0.000145866 2 6 0.001367853 -0.000004950 0.000422351 3 6 -0.002231434 0.000003873 -0.000571100 4 6 -0.002231413 -0.000008224 -0.000571262 5 6 0.001367518 0.000007661 0.000422333 6 6 0.000922262 -0.000002969 0.000145856 7 1 0.000058196 -0.000000391 0.000002368 8 1 0.000135040 -0.000002012 0.000049447 9 1 -0.000144916 -0.000002920 -0.000021201 10 1 -0.000230762 0.000001929 -0.000070737 11 1 0.000123892 0.000000806 0.000043102 12 1 0.000058191 0.000000495 0.000002367 13 1 0.000134995 0.000002280 0.000049448 14 1 -0.000144925 0.000002645 -0.000021231 15 1 -0.000230762 -0.000002390 -0.000070716 16 1 0.000123927 -0.000000554 0.000043109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231434 RMS 0.000589755 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 = 0.002394018 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00915 # 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 1.309334 0.735243 -0.261748 2 6 0 0.711858 1.507358 0.650105 3 6 0 -1.931067 0.662129 -0.404957 4 6 0 -1.929690 -0.665694 -0.405264 5 6 0 0.714675 -1.506026 0.650183 6 6 0 1.310768 -0.732841 -0.261670 7 1 0 1.849916 1.186146 -1.099614 8 1 0 0.727535 2.586436 0.610319 9 1 0 -1.543823 1.257401 -1.220982 10 1 0 -2.310216 -1.264500 0.410198 11 1 0 0.167278 -1.119151 1.498411 12 1 0 1.852340 -1.182777 -1.099416 13 1 0 0.732462 -2.585075 0.610510 14 1 0 -1.541209 -1.259784 -1.221562 15 1 0 -2.312832 1.259767 0.410783 16 1 0 0.165332 1.119506 1.498449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244388 2.968606 0.000000 4 C 3.531926 3.579628 1.327824 0.000000 5 C 2.491690 3.013385 3.579688 2.968635 0.000000 6 C 1.468084 2.491690 3.532134 3.244333 1.335896 7 H 1.094332 2.111841 3.879817 4.265778 3.405635 8 H 2.127418 1.079925 3.435390 4.320718 4.092676 9 H 3.055042 2.941350 1.081759 2.124284 4.029714 10 H 4.189467 4.107759 2.126061 1.080902 3.043993 11 H 2.800220 2.813315 3.346464 2.868254 1.081114 12 H 2.162254 3.405636 4.266160 3.879817 2.111841 13 H 3.481109 4.092676 4.320867 3.435531 1.079925 14 H 3.609289 4.029457 2.124284 1.081759 2.941611 15 H 3.721225 3.044228 1.080901 2.126060 4.107642 16 H 2.134172 1.081113 2.868281 3.346667 2.813316 6 7 8 9 10 6 C 0.000000 7 H 2.162254 0.000000 8 H 3.481109 2.478794 0.000000 9 H 3.609713 3.396656 3.206097 0.000000 10 H 3.720967 5.058844 4.908940 3.099692 0.000000 11 H 2.134172 3.859456 3.851489 3.996369 2.709855 12 H 1.094332 2.368925 4.288980 4.183679 4.428599 13 H 2.127418 4.288978 5.171513 4.827054 3.322940 14 H 3.054969 4.182962 4.826633 2.517186 1.803895 15 H 4.189649 4.428905 3.323206 1.803895 2.524269 16 H 2.800219 3.097127 1.804642 3.214891 3.605012 11 12 13 14 15 11 H 0.000000 12 H 3.097127 0.000000 13 H 1.804642 2.478793 0.000000 14 H 3.215114 3.396620 3.206628 0.000000 15 H 3.604599 5.059189 4.908820 3.099692 0.000000 16 H 2.238657 3.859456 3.851491 3.996468 2.709980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804034 2.6155390 1.8531776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274716750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734512880659E-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=9.70D-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 0.000838229 0.000002172 0.000133960 2 6 0.001125181 -0.000015946 0.000323830 3 6 -0.001906919 0.000005835 -0.000458976 4 6 -0.001906896 -0.000009551 -0.000459120 5 6 0.001124857 0.000018177 0.000323806 6 6 0.000838191 -0.000000577 0.000133977 7 1 0.000058139 0.000000275 0.000005544 8 1 0.000107901 -0.000002406 0.000037853 9 1 -0.000119680 -0.000003902 -0.000010258 10 1 -0.000203381 0.000002882 -0.000064191 11 1 0.000100694 0.000002703 0.000032304 12 1 0.000058147 -0.000000171 0.000005553 13 1 0.000107865 0.000002620 0.000037856 14 1 -0.000119689 0.000003673 -0.000010283 15 1 -0.000203377 -0.000003286 -0.000064171 16 1 0.000100739 -0.000002497 0.000032316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906919 RMS 0.000501085 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 = 0.002829109 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27044 # 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 1.318563 0.735270 -0.260256 2 6 0 0.723714 1.507148 0.653406 3 6 0 -1.951558 0.662079 -0.409706 4 6 0 -1.950181 -0.665684 -0.410015 5 6 0 0.726527 -1.505792 0.653483 6 6 0 1.319996 -0.732851 -0.260177 7 1 0 1.857934 1.186224 -1.098877 8 1 0 0.740849 2.586255 0.614852 9 1 0 -1.557852 1.257432 -1.222584 10 1 0 -2.336618 -1.264471 0.402698 11 1 0 0.179330 -1.118749 1.501737 12 1 0 1.860360 -1.182840 -1.098678 13 1 0 0.745772 -2.584867 0.615045 14 1 0 -1.555238 -1.259840 -1.223168 15 1 0 -2.339234 1.259685 0.403285 16 1 0 0.177391 1.119128 1.501777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 3.274352 3.000238 0.000000 4 C 3.559465 3.605797 1.327764 0.000000 5 C 2.491542 3.012941 3.605853 3.000263 0.000000 6 C 1.468121 2.491542 3.559671 3.274298 1.335821 7 H 1.094334 2.111858 3.906650 4.290203 3.405554 8 H 2.127372 1.079931 3.464278 4.343627 4.092254 9 H 3.077741 2.964327 1.081767 2.124279 4.046408 10 H 4.218864 4.136466 2.125998 1.080917 3.082854 11 H 2.799975 2.812713 3.371298 2.897392 1.081093 12 H 2.162323 3.405554 4.290586 3.906653 2.111858 13 H 3.481027 4.092254 4.343773 3.464416 1.079931 14 H 3.628553 4.046155 2.124279 1.081767 2.964585 15 H 3.754301 3.083091 1.080917 2.125997 4.136346 16 H 2.134099 1.081093 2.897427 3.371508 2.812714 6 7 8 9 10 6 C 0.000000 7 H 2.162323 0.000000 8 H 3.481027 2.478878 0.000000 9 H 3.628975 3.418767 3.228927 0.000000 10 H 3.754044 5.084771 4.933954 3.099679 0.000000 11 H 2.134099 3.859250 3.850834 4.010731 2.749384 12 H 1.094334 2.369065 4.289005 4.201720 4.458185 13 H 2.127372 4.289005 5.171124 4.842191 3.360009 14 H 3.077669 4.201003 4.841774 2.517273 1.803888 15 H 4.219046 4.458488 3.360277 1.803889 2.524158 16 H 2.799974 3.097116 1.804599 3.233007 3.634523 11 12 13 14 15 11 H 0.000000 12 H 3.097116 0.000000 13 H 1.804600 2.478877 0.000000 14 H 3.233224 3.418734 3.229453 0.000000 15 H 3.634104 5.085117 4.933831 3.099678 0.000000 16 H 2.237878 3.859250 3.850835 4.010837 2.749516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794246 2.5684252 1.8298711 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434817848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731912953369E-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=9.06D-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=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757521 0.000000291 0.000123714 2 6 0.000921503 -0.000016600 0.000241211 3 6 -0.001626295 0.000008344 -0.000364475 4 6 -0.001626268 -0.000011509 -0.000364604 5 6 0.000921204 0.000018427 0.000241180 6 6 0.000757519 0.000001150 0.000123757 7 1 0.000057520 0.000000501 0.000008021 8 1 0.000086495 -0.000002133 0.000028133 9 1 -0.000097471 -0.000005363 0.000000814 10 1 -0.000179388 0.000004331 -0.000060278 11 1 0.000080234 0.000002889 0.000022903 12 1 0.000057540 -0.000000398 0.000008036 13 1 0.000086465 0.000002306 0.000028137 14 1 -0.000097481 0.000005173 0.000000791 15 1 -0.000179380 -0.000004685 -0.000060262 16 1 0.000080283 -0.000002725 0.000022921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626295 RMS 0.000425161 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 = 0.003979063 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53172 # 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 1.328351 0.735294 -0.258614 2 6 0 0.735139 1.506915 0.656234 3 6 0 -1.972119 0.662034 -0.414115 4 6 0 -1.970742 -0.665678 -0.414426 5 6 0 0.737948 -1.505536 0.656310 6 6 0 1.329785 -0.732856 -0.258535 7 1 0 1.867188 1.186316 -1.097543 8 1 0 0.753447 2.586046 0.618748 9 1 0 -1.570787 1.257452 -1.223228 10 1 0 -2.364430 -1.264446 0.394841 11 1 0 0.190481 -1.118312 1.504290 12 1 0 1.869618 -1.182915 -1.097340 13 1 0 0.758366 -2.584634 0.618942 14 1 0 -1.568175 -1.259884 -1.223815 15 1 0 -2.367047 1.259605 0.395431 16 1 0 0.188550 1.118714 1.504333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 3.304943 3.031289 0.000000 4 C 3.587620 3.631565 1.327712 0.000000 5 C 2.491382 3.012453 3.631616 3.031310 0.000000 6 C 1.468150 2.491381 3.587825 3.304889 1.335757 7 H 1.094334 2.111883 3.934745 4.315812 3.405474 8 H 2.127338 1.079937 3.492470 4.366047 4.091785 9 H 3.099699 2.985281 1.081782 2.124277 4.061653 10 H 4.250011 4.166064 2.125944 1.080937 3.122697 11 H 2.799720 2.812058 3.395106 2.925275 1.081079 12 H 2.162396 3.405474 4.316199 3.934752 2.111883 13 H 3.480934 4.091785 4.366189 3.492603 1.079937 14 H 3.647219 4.061405 2.124277 1.081782 2.985535 15 H 3.789280 3.122937 1.080937 2.125944 4.165940 16 H 2.134043 1.081079 2.925319 3.395325 2.812058 6 7 8 9 10 6 C 0.000000 7 H 2.162396 0.000000 8 H 3.480934 2.478975 0.000000 9 H 3.647640 3.441007 3.249632 0.000000 10 H 3.789025 5.112732 4.959595 3.099674 0.000000 11 H 2.134043 3.859039 3.850115 4.023142 2.789229 12 H 1.094334 2.369233 4.289041 4.219908 4.490034 13 H 2.127337 4.289040 5.170682 4.855941 3.397789 14 H 3.099628 4.219189 4.855528 2.517337 1.803909 15 H 4.250192 4.490332 3.398058 1.803910 2.524052 16 H 2.799720 3.097120 1.804559 3.248708 3.664441 11 12 13 14 15 11 H 0.000000 12 H 3.097120 0.000000 13 H 1.804560 2.478975 0.000000 14 H 3.248918 3.440979 3.250154 0.000000 15 H 3.664015 5.113081 4.959469 3.099674 0.000000 16 H 2.237027 3.859040 3.850116 4.023257 2.789371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792933 2.5224680 1.8067333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644781705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729705257340E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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=9.67D-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 0.000682047 -0.000000945 0.000114331 2 6 0.000750904 -0.000012800 0.000172574 3 6 -0.001384663 0.000011903 -0.000285085 4 6 -0.001384633 -0.000014596 -0.000285200 5 6 0.000750628 0.000014290 0.000172532 6 6 0.000682088 0.000002242 0.000114401 7 1 0.000056359 0.000000486 0.000009982 8 1 0.000069429 -0.000001605 0.000020157 9 1 -0.000078378 -0.000007612 0.000012768 10 1 -0.000158176 0.000006602 -0.000059471 11 1 0.000062550 0.000002291 0.000014763 12 1 0.000056389 -0.000000384 0.000010005 13 1 0.000069408 0.000001744 0.000020163 14 1 -0.000078393 0.000007456 0.000012751 15 1 -0.000158163 -0.000006909 -0.000059457 16 1 0.000062603 -0.000002163 0.000014788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384663 RMS 0.000360454 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 = 0.006563800 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79299 # 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 1.338696 0.735314 -0.256816 2 6 0 0.746079 1.506703 0.658533 3 6 0 -1.992700 0.661991 -0.418134 4 6 0 -1.991324 -0.665675 -0.418446 5 6 0 0.748885 -1.505303 0.658609 6 6 0 1.340131 -0.732857 -0.256736 7 1 0 1.877783 1.186402 -1.095550 8 1 0 0.765364 2.585855 0.621955 9 1 0 -1.582198 1.257461 -1.222629 10 1 0 -2.393951 -1.264426 0.386459 11 1 0 0.200528 -1.117923 1.505933 12 1 0 1.880219 -1.182982 -1.095342 13 1 0 0.770280 -2.584419 0.622149 14 1 0 -1.579586 -1.259914 -1.223219 15 1 0 -2.396569 1.259527 0.387052 16 1 0 0.198607 1.118346 1.505981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 3.336106 3.061644 0.000000 4 C 3.616342 3.656842 1.327667 0.000000 5 C 2.491234 3.012007 3.656888 3.061661 0.000000 6 C 1.468172 2.491234 3.616547 3.336054 1.335702 7 H 1.094335 2.111908 3.964157 4.342654 3.405402 8 H 2.127310 1.079944 3.519937 4.387962 4.091355 9 H 3.120425 3.003626 1.081808 2.124276 4.075030 10 H 4.283156 4.196782 2.125901 1.080964 3.163781 11 H 2.799500 2.811472 3.417656 2.951605 1.081071 12 H 2.162460 3.405402 4.343046 3.964170 2.111908 13 H 3.480848 4.091356 4.388101 3.520067 1.079944 14 H 3.664866 4.074787 2.124276 1.081808 3.003876 15 H 3.826430 3.164022 1.080964 2.125901 4.196654 16 H 2.134003 1.081071 2.951662 3.417887 2.811472 6 7 8 9 10 6 C 0.000000 7 H 2.162460 0.000000 8 H 3.480848 2.479066 0.000000 9 H 3.665286 3.463043 3.267747 0.000000 10 H 3.826178 5.143017 4.986121 3.099681 0.000000 11 H 2.134003 3.858861 3.849471 4.033064 2.829489 12 H 1.094335 2.369385 4.289073 4.237959 4.524478 13 H 2.127310 4.289073 5.170276 4.867998 3.436611 14 H 3.120356 4.237235 4.867587 2.517377 1.803961 15 H 4.283338 4.524770 3.436880 1.803962 2.523955 16 H 2.799500 3.097132 1.804522 3.261278 3.694901 11 12 13 14 15 11 H 0.000000 12 H 3.097132 0.000000 13 H 1.804522 2.479066 0.000000 14 H 3.261478 3.463022 3.268267 0.000000 15 H 3.694465 5.143371 4.985993 3.099681 0.000000 16 H 2.236270 3.858862 3.849472 4.033191 2.829642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799968 2.4777743 1.7837995 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911752089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.727828938132E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-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 0.000612905 -0.000001486 0.000105468 2 6 0.000608395 -0.000008376 0.000115898 3 6 -0.001177602 0.000017282 -0.000218541 4 6 -0.001177561 -0.000019569 -0.000218644 5 6 0.000608141 0.000009585 0.000115845 6 6 0.000612982 0.000002648 0.000105564 7 1 0.000054696 0.000000342 0.000011665 8 1 0.000055685 -0.000001092 0.000013765 9 1 -0.000062725 -0.000011147 0.000026715 10 1 -0.000138902 0.000010203 -0.000062608 11 1 0.000047576 0.000001483 0.000007633 12 1 0.000054736 -0.000000242 0.000011697 13 1 0.000055672 0.000001205 0.000013773 14 1 -0.000062746 0.000011015 0.000026700 15 1 -0.000138881 -0.000010466 -0.000062598 16 1 0.000047632 -0.000001386 0.000007667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177602 RMS 0.000305641 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 = 0.011455972 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05424 # 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 1.349592 0.735333 -0.254865 2 6 0 0.756462 1.506530 0.660246 3 6 0 -2.013227 0.661952 -0.421700 4 6 0 -2.011850 -0.665676 -0.422014 5 6 0 0.759263 -1.505108 0.660321 6 6 0 1.351028 -0.732855 -0.254783 7 1 0 1.889818 1.186473 -1.092842 8 1 0 0.776587 2.585700 0.624434 9 1 0 -1.591547 1.257458 -1.220422 10 1 0 -2.425540 -1.264416 0.377319 11 1 0 0.209256 -1.117615 1.506519 12 1 0 1.892265 -1.183031 -1.092625 13 1 0 0.781502 -2.584241 0.624631 14 1 0 -1.588935 -1.259929 -1.221016 15 1 0 -2.428157 1.259454 0.377916 16 1 0 0.207349 1.118057 1.506576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 3.367754 3.091132 0.000000 4 C 3.645553 3.681483 1.327629 0.000000 5 C 2.491111 3.011640 3.681524 3.091143 0.000000 6 C 1.468189 2.491110 3.645760 3.367704 1.335655 7 H 1.094338 2.111930 3.994911 4.370753 3.405340 8 H 2.127289 1.079951 3.546585 4.409295 4.091002 9 H 3.139301 3.018625 1.081849 2.124277 4.085985 10 H 4.318596 4.228868 2.125871 1.081000 3.206399 11 H 2.799332 2.811005 3.438651 2.976038 1.081070 12 H 2.162512 3.405340 4.371152 3.994934 2.111930 13 H 3.480777 4.091002 4.409431 3.546713 1.079951 14 H 3.680958 4.085747 2.124278 1.081849 3.018869 15 H 3.866071 3.206643 1.081000 2.125870 4.228736 16 H 2.133980 1.081069 2.976111 3.438896 2.811005 6 7 8 9 10 6 C 0.000000 7 H 2.162512 0.000000 8 H 3.480777 2.479144 0.000000 9 H 3.681379 3.484425 3.282648 0.000000 10 H 3.865822 5.175958 5.013788 3.099705 0.000000 11 H 2.133980 3.858729 3.848958 4.039811 2.870330 12 H 1.094338 2.369506 4.289098 4.255498 4.561886 13 H 2.127289 4.289098 5.169943 4.877933 3.476811 14 H 3.139235 4.254766 4.877524 2.517388 1.804052 15 H 4.318779 4.562167 3.477080 1.804052 2.523871 16 H 2.799332 3.097152 1.804489 3.269859 3.726057 11 12 13 14 15 11 H 0.000000 12 H 3.097152 0.000000 13 H 1.804490 2.479144 0.000000 14 H 3.270045 3.484415 3.283166 0.000000 15 H 3.725608 5.176319 5.013658 3.099704 0.000000 16 H 2.235672 3.858729 3.848959 4.039951 2.870499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816042 2.4344860 1.7611426 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248671370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.726229804889E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=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=9.59D-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 0.000550564 -0.000001201 0.000097254 2 6 0.000489903 -0.000005305 0.000069078 3 6 -0.001001204 0.000025646 -0.000162844 4 6 -0.001001147 -0.000027589 -0.000162937 5 6 0.000489660 0.000006284 0.000069009 6 6 0.000550687 0.000002240 0.000097381 7 1 0.000052566 0.000000103 0.000013342 8 1 0.000044536 -0.000000734 0.000008734 9 1 -0.000051221 -0.000016734 0.000044266 10 1 -0.000120365 0.000015919 -0.000071060 11 1 0.000035200 0.000000716 0.000001196 12 1 0.000052615 -0.000000004 0.000013389 13 1 0.000044530 0.000000825 0.000008746 14 1 -0.000051253 0.000016616 0.000044257 15 1 -0.000120333 -0.000016137 -0.000071053 16 1 0.000035261 -0.000000645 0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001204 RMS 0.000259635 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 = 0.020487061 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31547 # 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 1.361017 0.735350 -0.252773 2 6 0 0.766192 1.506395 0.661307 3 6 0 -2.033586 0.661916 -0.424742 4 6 0 -2.032209 -0.665679 -0.425058 5 6 0 0.768987 -1.504954 0.661380 6 6 0 1.362457 -0.732851 -0.252687 7 1 0 1.903368 1.186529 -1.089362 8 1 0 0.787063 2.585581 0.626155 9 1 0 -1.598192 1.257441 -1.216143 10 1 0 -2.459584 -1.264415 0.367114 11 1 0 0.216444 -1.117387 1.505898 12 1 0 1.905831 -1.183062 -1.089134 13 1 0 0.791977 -2.584101 0.626355 14 1 0 -1.595580 -1.259924 -1.216740 15 1 0 -2.462202 1.259387 0.367714 16 1 0 0.214556 1.117844 1.505966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399749 3.119520 0.000000 4 C 3.675126 3.705286 1.327596 0.000000 5 C 2.491012 3.011351 3.705321 3.119524 0.000000 6 C 1.468202 2.491012 3.675334 3.399703 1.335616 7 H 1.094344 2.111949 4.026977 4.400085 3.405291 8 H 2.127273 1.079960 3.572245 4.429902 4.090727 9 H 3.155563 3.029374 1.081911 2.124283 4.093832 10 H 4.356640 4.262578 2.125855 1.081051 3.250865 11 H 2.799215 2.810656 3.457734 2.998178 1.081074 12 H 2.162551 3.405291 4.400496 4.027014 2.111949 13 H 3.480723 4.090727 4.430038 3.572371 1.079960 14 H 3.694837 4.093599 2.124283 1.081911 3.029613 15 H 3.908532 3.251113 1.081050 2.125855 4.262441 16 H 2.133972 1.081074 2.998274 3.458000 2.810656 6 7 8 9 10 6 C 0.000000 7 H 2.162551 0.000000 8 H 3.480722 2.479210 0.000000 9 H 3.695261 3.504573 3.293548 0.000000 10 H 3.908288 5.211891 5.042845 3.099751 0.000000 11 H 2.133971 3.858642 3.848574 4.042551 2.911971 12 H 1.094344 2.369593 4.289117 4.272045 4.602622 13 H 2.127273 4.289117 5.169684 4.885197 3.518725 14 H 3.155501 4.271300 4.884789 2.517367 1.804194 15 H 4.356825 4.602888 3.518992 1.804194 2.523803 16 H 2.799215 3.097181 1.804462 3.273442 3.758081 11 12 13 14 15 11 H 0.000000 12 H 3.097181 0.000000 13 H 1.804463 2.479210 0.000000 14 H 3.273607 3.504579 3.294066 0.000000 15 H 3.757614 5.212262 5.042715 3.099751 0.000000 16 H 2.235232 3.858642 3.848575 4.042710 2.912162 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842480 2.3928005 1.7388762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674997324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.724859148568E-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=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495095 0.000000055 0.000090123 2 6 0.000392135 -0.000004307 0.000030042 3 6 -0.000852079 0.000038695 -0.000116267 4 6 -0.000851998 -0.000040346 -0.000116354 5 6 0.000391898 0.000005101 0.000029953 6 6 0.000495264 0.000000867 0.000090286 7 1 0.000049987 -0.000000252 0.000015304 8 1 0.000035479 -0.000000565 0.000004809 9 1 -0.000045150 -0.000025500 0.000067643 10 1 -0.000100835 0.000024893 -0.000086832 11 1 0.000025304 0.000000024 -0.000004888 12 1 0.000050041 0.000000351 0.000015371 13 1 0.000035478 0.000000640 0.000004823 14 1 -0.000045200 0.000025381 0.000067638 15 1 -0.000100784 -0.000025060 -0.000086830 16 1 0.000025364 0.000000023 -0.000004821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852079 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 = 0.036666647 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57667 # 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 1.372919 0.735366 -0.250558 2 6 0 0.775152 1.506293 0.661654 3 6 0 -2.053615 0.661882 -0.427179 4 6 0 -2.052239 -0.665685 -0.427497 5 6 0 0.777941 -1.504834 0.661725 6 6 0 1.374364 -0.732844 -0.250468 7 1 0 1.918457 1.186573 -1.085069 8 1 0 0.796707 2.585493 0.627086 9 1 0 -1.601428 1.257408 -1.209231 10 1 0 -2.496445 -1.264426 0.355454 11 1 0 0.221878 -1.117223 1.503924 12 1 0 1.920942 -1.183078 -1.084824 13 1 0 0.801622 -2.583994 0.627290 14 1 0 -1.598816 -1.259898 -1.209831 15 1 0 -2.499062 1.259326 0.356056 16 1 0 0.220014 1.117692 1.504007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431870 3.146508 0.000000 4 C 3.704855 3.727985 1.327567 0.000000 5 C 2.490935 3.011129 3.728013 3.146505 0.000000 6 C 1.468211 2.490935 3.705068 3.431830 1.335584 7 H 1.094353 2.111968 4.060231 4.430540 3.405251 8 H 2.127263 1.079969 3.596678 4.449583 4.090517 9 H 3.168331 3.034845 1.082002 2.124293 4.097787 10 H 4.397544 4.298138 2.125859 1.081120 3.297454 11 H 2.799141 2.810403 3.474514 3.017595 1.081087 12 H 2.162581 3.405251 4.430969 4.060288 2.111968 13 H 3.480682 4.090517 4.449719 3.596805 1.079969 14 H 3.705738 4.097559 2.124294 1.082002 3.035077 15 H 3.954081 3.297706 1.081120 2.125858 4.297996 16 H 2.133978 1.081086 3.017720 3.474805 2.810403 6 7 8 9 10 6 C 0.000000 7 H 2.162581 0.000000 8 H 3.480682 2.479270 0.000000 9 H 3.706166 3.522787 3.299533 0.000000 10 H 3.953844 5.251082 5.073510 3.099829 0.000000 11 H 2.133978 3.858593 3.848295 4.040362 2.954646 12 H 1.094353 2.369652 4.289134 4.287020 4.646969 13 H 2.127263 4.289134 5.169489 4.889154 3.562639 14 H 3.168275 4.286257 4.888745 2.517307 1.804404 15 H 4.397732 4.647216 3.562902 1.804404 2.523754 16 H 2.799141 3.097220 1.804440 3.270907 3.791149 11 12 13 14 15 11 H 0.000000 12 H 3.097220 0.000000 13 H 1.804441 2.479270 0.000000 14 H 3.271047 3.522816 3.300053 0.000000 15 H 3.790660 5.251468 5.073381 3.099828 0.000000 16 H 2.234916 3.858594 3.848296 4.040544 2.954865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880957 2.3529867 1.7171587 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217028424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.723672652870E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.000446332 0.000002456 0.000084589 2 6 0.000312449 -0.000005470 -0.000003044 3 6 -0.000727330 0.000058588 -0.000077368 4 6 -0.000727209 -0.000059996 -0.000077452 5 6 0.000312204 0.000006121 -0.000003162 6 6 0.000446550 -0.000001644 0.000084798 7 1 0.000046957 -0.000000766 0.000017805 8 1 0.000028148 -0.000000581 0.000001742 9 1 -0.000046510 -0.000038886 0.000099489 10 1 -0.000077919 0.000038585 -0.000112390 11 1 0.000017766 -0.000000655 -0.000010931 12 1 0.000047014 0.000000866 0.000017900 13 1 0.000028152 0.000000642 0.000001761 14 1 -0.000046587 0.000038747 0.000099492 15 1 -0.000077841 -0.000038688 -0.000112395 16 1 0.000017825 0.000000680 -0.000010835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727330 RMS 0.000191488 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 = 0.064408553 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83783 # 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 1.385197 0.735382 -0.248248 2 6 0 0.783222 1.506215 0.661234 3 6 0 -2.073104 0.661851 -0.428937 4 6 0 -2.071727 -0.665691 -0.429256 5 6 0 0.786004 -1.504740 0.661301 6 6 0 1.386650 -0.732836 -0.248152 7 1 0 1.935017 1.186607 -1.079949 8 1 0 0.805419 2.585429 0.627205 9 1 0 -1.600592 1.257356 -1.199073 10 1 0 -2.536339 -1.264450 0.341882 11 1 0 0.225385 -1.117106 1.500490 12 1 0 1.937533 -1.183082 -1.079680 13 1 0 0.810338 -2.583912 0.627415 14 1 0 -1.597980 -1.259845 -1.199676 15 1 0 -2.538957 1.259274 0.342488 16 1 0 0.223553 1.117583 1.500595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463799 3.171754 0.000000 4 C 3.734447 3.749278 1.327543 0.000000 5 C 2.490875 3.010957 3.749298 3.171742 0.000000 6 C 1.468218 2.490875 3.734666 3.463767 1.335559 7 H 1.094364 2.111989 4.094413 4.461884 3.405222 8 H 2.127260 1.079978 3.619597 4.468094 4.090358 9 H 3.176706 3.034014 1.082129 2.124311 4.097073 10 H 4.441399 4.335673 2.125884 1.081216 3.346301 11 H 2.799100 2.810222 3.488614 3.033878 1.081107 12 H 2.162604 3.405222 4.462338 4.094498 2.111990 13 H 3.480655 4.090357 4.468232 3.619728 1.079978 14 H 3.712882 4.096853 2.124312 1.082129 3.034237 15 H 4.002801 3.346559 1.081216 2.125884 4.335526 16 H 2.133998 1.081107 3.034044 3.488941 2.810222 6 7 8 9 10 6 C 0.000000 7 H 2.162604 0.000000 8 H 3.480655 2.479328 0.000000 9 H 3.713317 3.538322 3.299691 0.000000 10 H 4.002573 5.293610 5.105911 3.099946 0.000000 11 H 2.133998 3.858575 3.848094 4.032356 2.998533 12 H 1.094364 2.369690 4.289150 4.299805 4.694997 13 H 2.127260 4.289150 5.169344 4.889170 3.608706 14 H 3.176658 4.299015 4.888759 2.517203 1.804699 15 H 4.441592 4.695215 3.608962 1.804700 2.523725 16 H 2.799100 3.097270 1.804425 3.261173 3.825402 11 12 13 14 15 11 H 0.000000 12 H 3.097270 0.000000 13 H 1.804426 2.479328 0.000000 14 H 3.261277 3.538382 3.300214 0.000000 15 H 3.824883 5.294018 5.105785 3.099946 0.000000 16 H 2.234690 3.858576 3.848094 4.032570 2.998792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933129 2.3153767 1.6961894 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906722013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.722629644685E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404012 0.000006020 0.000080988 2 6 0.000248652 -0.000008584 -0.000031571 3 6 -0.000624444 0.000087402 -0.000044998 4 6 -0.000624267 -0.000088610 -0.000045086 5 6 0.000248390 0.000009135 -0.000031728 6 6 0.000404287 -0.000005319 0.000081258 7 1 0.000043502 -0.000001460 0.000020976 8 1 0.000022268 -0.000000747 -0.000000669 9 1 -0.000057825 -0.000058286 0.000142001 10 1 -0.000048751 0.000058397 -0.000149787 11 1 0.000012434 -0.000001383 -0.000017104 12 1 0.000043557 0.000001567 0.000021115 13 1 0.000022276 0.000000801 -0.000000644 14 1 -0.000057943 0.000058100 0.000142013 15 1 -0.000048632 -0.000058418 -0.000149801 16 1 0.000012486 0.000001388 -0.000016964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624444 RMS 0.000169656 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 = 0.106089137 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09895 # 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 1.397699 0.735396 -0.245877 2 6 0 0.790306 1.506156 0.660030 3 6 0 -2.091814 0.661823 -0.429966 4 6 0 -2.090438 -0.665699 -0.430286 5 6 0 0.793079 -1.504667 0.660092 6 6 0 1.399163 -0.732827 -0.245773 7 1 0 1.952852 1.186635 -1.074039 8 1 0 0.813119 2.585383 0.626514 9 1 0 -1.595258 1.257283 -1.185098 10 1 0 -2.579198 -1.264486 0.325930 11 1 0 0.226894 -1.117023 1.495569 12 1 0 1.955412 -1.183076 -1.073737 13 1 0 0.818044 -2.583851 0.626732 14 1 0 -1.592647 -1.259765 -1.185704 15 1 0 -2.581815 1.259229 0.326539 16 1 0 0.225107 1.117505 1.495704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 3.495140 3.194934 0.000000 4 C 3.763532 3.768876 1.327522 0.000000 5 C 2.490829 3.010825 3.768887 3.194911 0.000000 6 C 1.468224 2.490829 3.763760 3.495120 1.335539 7 H 1.094378 2.112013 4.129114 4.493746 3.405201 8 H 2.127264 1.079988 3.640724 4.485198 4.090237 9 H 3.179984 3.026111 1.082296 2.124336 4.091118 10 H 4.488007 4.375115 2.125932 1.081339 3.397293 11 H 2.799085 2.810094 3.499769 3.046742 1.081135 12 H 2.162622 3.405201 4.494234 4.129238 2.112014 13 H 3.480639 4.090237 4.485341 3.640860 1.079988 14 H 3.715658 4.090906 2.124336 1.082296 3.026322 15 H 4.054454 3.397556 1.081339 2.125931 4.374961 16 H 2.134031 1.081135 3.046961 3.500143 2.810094 6 7 8 9 10 6 C 0.000000 7 H 2.162621 0.000000 8 H 3.480639 2.479389 0.000000 9 H 3.716104 3.550551 3.293336 0.000000 10 H 4.054239 5.339230 5.140005 3.100107 0.000000 11 H 2.134031 3.858582 3.847951 4.017903 3.043674 12 H 1.094378 2.369713 4.289169 4.309875 4.746407 13 H 2.127264 4.289169 5.169236 4.884779 3.656837 14 H 3.179947 4.309049 4.884363 2.517049 1.805087 15 H 4.488208 4.746587 3.657081 1.805088 2.523717 16 H 2.799085 3.097332 1.804416 3.243450 3.860878 11 12 13 14 15 11 H 0.000000 12 H 3.097332 0.000000 13 H 1.804417 2.479389 0.000000 14 H 3.243506 3.550654 3.293867 0.000000 15 H 3.860318 5.339668 5.139886 3.100107 0.000000 16 H 2.234529 3.858583 3.847951 4.018158 3.043985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000180 2.2803086 1.6761828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777030775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.721693061308E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367832 0.000010525 0.000079281 2 6 0.000198804 -0.000013162 -0.000056281 3 6 -0.000541133 0.000125818 -0.000018312 4 6 -0.000540880 -0.000126866 -0.000018409 5 6 0.000198516 0.000013653 -0.000056492 6 6 0.000368173 -0.000009940 0.000079634 7 1 0.000039737 -0.000002303 0.000024700 8 1 0.000017626 -0.000001020 -0.000002573 9 1 -0.000081236 -0.000084153 0.000195081 10 1 -0.000010881 0.000084781 -0.000198827 11 1 0.000009048 -0.000002169 -0.000023312 12 1 0.000039785 0.000002422 0.000024901 13 1 0.000017638 0.000001070 -0.000002540 14 1 -0.000081406 0.000083890 0.000195106 15 1 -0.000010709 -0.000084696 -0.000198852 16 1 0.000009086 0.000002151 -0.000023106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541133 RMS 0.000157503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169562115 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36004 # 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 1.410239 0.735411 -0.243482 2 6 0 0.796370 1.506112 0.658078 3 6 0 -2.109542 0.661796 -0.430271 4 6 0 -2.108165 -0.665707 -0.430593 5 6 0 0.799131 -1.504611 0.658133 6 6 0 1.411717 -0.732818 -0.243366 7 1 0 1.971642 1.186658 -1.067435 8 1 0 0.819779 2.585352 0.625061 9 1 0 -1.585464 1.257188 -1.166921 10 1 0 -2.624563 -1.264535 0.307206 11 1 0 0.226501 -1.116968 1.489252 12 1 0 1.974261 -1.183064 -1.067088 13 1 0 0.824715 -2.583806 0.625289 14 1 0 -1.582853 -1.259654 -1.167530 15 1 0 -2.627180 1.259194 0.307817 16 1 0 0.224771 1.117450 1.489429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525503 3.215850 0.000000 4 C 3.791743 3.786598 1.327504 0.000000 5 C 2.490795 3.010724 3.786598 3.215814 0.000000 6 C 1.468229 2.490795 3.791984 3.525497 1.335525 7 H 1.094393 2.112039 4.163835 4.525666 3.405186 8 H 2.127274 1.079999 3.659878 4.500738 4.090148 9 H 3.177928 3.010932 1.082498 2.124364 4.079785 10 H 4.536812 4.416149 2.125998 1.081483 3.449995 11 H 2.799091 2.810009 3.507943 3.056159 1.081171 12 H 2.162636 3.405186 4.526201 4.164012 2.112040 13 H 3.480633 4.090148 4.500889 3.660024 1.079999 14 H 3.713859 4.079584 2.124364 1.082498 3.011129 15 H 4.108410 3.450267 1.081483 2.125998 4.415987 16 H 2.134074 1.081170 3.056449 3.508379 2.810008 6 7 8 9 10 6 C 0.000000 7 H 2.162636 0.000000 8 H 3.480633 2.479451 0.000000 9 H 3.714319 3.559195 3.280306 0.000000 10 H 4.108212 5.387307 5.175533 3.100300 0.000000 11 H 2.134074 3.858608 3.847853 3.996884 3.089915 12 H 1.094393 2.369724 4.289191 4.316994 4.800469 13 H 2.127274 4.289191 5.169161 4.875881 3.706639 14 H 3.177906 4.316121 4.875458 2.516843 1.805554 15 H 4.537025 4.800598 3.706867 1.805555 2.523729 16 H 2.799091 3.097402 1.804412 3.217556 3.897461 11 12 13 14 15 11 H 0.000000 12 H 3.097403 0.000000 13 H 1.804413 2.479451 0.000000 14 H 3.217547 3.559357 3.280848 0.000000 15 H 3.896848 5.387787 5.175424 3.100300 0.000000 16 H 2.234419 3.858609 3.847853 3.997193 3.090294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082340 2.2480121 1.6573117 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852781906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.720830424020E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337423 0.000015374 0.000078942 2 6 0.000161053 -0.000018363 -0.000077158 3 6 -0.000475157 0.000171519 0.000003240 4 6 -0.000474818 -0.000172440 0.000003129 5 6 0.000160716 0.000018836 -0.000077454 6 6 0.000337859 -0.000014912 0.000079419 7 1 0.000035905 -0.000003190 0.000028538 8 1 0.000014044 -0.000001332 -0.000004068 9 1 -0.000116870 -0.000114925 0.000254384 10 1 0.000036147 0.000116157 -0.000255119 11 1 0.000007196 -0.000002945 -0.000029113 12 1 0.000035942 0.000003329 0.000028832 13 1 0.000014065 0.000001380 -0.000004019 14 1 -0.000117105 0.000114556 0.000254422 15 1 0.000036381 -0.000115943 -0.000255160 16 1 0.000007220 0.000002901 -0.000028814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475157 RMS 0.000155804 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 = 0.248276279 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62115 # 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 1.422643 0.735425 -0.241096 2 6 0 0.801483 1.506080 0.655480 3 6 0 -2.126196 0.661772 -0.429923 4 6 0 -2.124820 -0.665715 -0.430246 5 6 0 0.804230 -1.504568 0.655526 6 6 0 1.424142 -0.732808 -0.240963 7 1 0 1.990991 1.186678 -1.060290 8 1 0 0.825468 2.585333 0.622948 9 1 0 -1.571827 1.257069 -1.144469 10 1 0 -2.671626 -1.264593 0.285488 11 1 0 0.224485 -1.116937 1.481755 12 1 0 1.993695 -1.183047 -1.059880 13 1 0 0.830421 -2.583777 0.623191 14 1 0 -1.569218 -1.259514 -1.145080 15 1 0 -2.674242 1.259166 0.286102 16 1 0 0.222834 1.117416 1.481990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554623 3.234542 0.000000 4 C 3.818831 3.802466 1.327488 0.000000 5 C 2.490770 3.010649 3.802451 3.234488 0.000000 6 C 1.468234 2.490770 3.819092 3.554640 1.335514 7 H 1.094408 2.112064 4.198109 4.557216 3.405177 8 H 2.127287 1.080010 3.677084 4.514724 4.090087 9 H 3.170970 2.989051 1.082718 2.124386 4.063529 10 H 4.586982 4.458252 2.126074 1.081632 3.503726 11 H 2.799114 2.809959 3.513406 3.062448 1.081211 12 H 2.162647 3.405177 4.557818 4.198361 2.112065 13 H 3.480635 4.090086 4.514889 3.677246 1.080010 14 H 3.707857 4.063343 2.124386 1.082718 2.989229 15 H 4.163737 3.504008 1.081631 2.126073 4.458079 16 H 2.134124 1.081209 3.062836 3.513927 2.809958 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 3.480635 2.479511 0.000000 9 H 3.708337 3.564508 3.261146 0.000000 10 H 4.163563 5.436897 5.212051 3.100502 0.000000 11 H 2.134125 3.858649 3.847796 3.969847 3.136928 12 H 1.094409 2.369727 4.289214 4.321373 4.856118 13 H 2.127287 4.289215 5.169112 4.862870 3.757475 14 H 3.170970 4.320432 4.862437 2.516584 1.806061 15 H 4.587211 4.856174 3.757679 1.806061 2.523761 16 H 2.799114 3.097478 1.804412 3.184116 3.934906 11 12 13 14 15 11 H 0.000000 12 H 3.097480 0.000000 13 H 1.804414 2.479512 0.000000 14 H 3.184017 3.564752 3.261705 0.000000 15 H 3.934217 5.437436 5.211957 3.100502 0.000000 16 H 2.234353 3.858651 3.847795 3.970233 3.137401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178596 2.2184783 1.6396365 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139995078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.720015671654E-01 A.U. after 11 cycles NFock= 10 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-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 0.000312281 0.000019752 0.000079130 2 6 0.000133594 -0.000023145 -0.000093595 3 6 -0.000424252 0.000218875 0.000019916 4 6 -0.000423825 -0.000219699 0.000019790 5 6 0.000133207 0.000023650 -0.000093996 6 6 0.000312822 -0.000019441 0.000079774 7 1 0.000032317 -0.000003967 0.000031841 8 1 0.000011377 -0.000001607 -0.000005205 9 1 -0.000161617 -0.000146786 0.000311392 10 1 0.000089598 0.000148714 -0.000310145 11 1 0.000006407 -0.000003605 -0.000033851 12 1 0.000032323 0.000004141 0.000032266 13 1 0.000011397 0.000001659 -0.000005142 14 1 -0.000161915 0.000146289 0.000311441 15 1 0.000089897 -0.000148355 -0.000310197 16 1 0.000006388 0.000003526 -0.000033419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424252 RMS 0.000162557 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 = 0.333092565 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88231 # 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 1.434803 0.735439 -0.238735 2 6 0 0.805824 1.506059 0.652388 3 6 0 -2.141853 0.661750 -0.429056 4 6 0 -2.140478 -0.665723 -0.429381 5 6 0 0.808552 -1.504538 0.652421 6 6 0 1.436329 -0.732799 -0.238582 7 1 0 2.010532 1.186695 -1.052779 8 1 0 0.830357 2.585327 0.620322 9 1 0 -1.555481 1.256929 -1.118024 10 1 0 -2.719407 -1.264659 0.260784 11 1 0 0.221285 -1.116928 1.473386 12 1 0 2.013343 -1.183027 -1.052285 13 1 0 0.835332 -2.583760 0.620584 14 1 0 -1.552874 -1.259350 -1.118639 15 1 0 -2.722021 1.259147 0.261402 16 1 0 0.219734 1.117402 1.473698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582474 3.251334 0.000000 4 C 3.844767 3.816746 1.327473 0.000000 5 C 2.490753 3.010598 3.816711 3.251259 0.000000 6 C 1.468240 2.490753 3.845053 3.582520 1.335504 7 H 1.094423 2.112086 4.231654 4.588132 3.405172 8 H 2.127303 1.080023 3.692611 4.527368 4.090049 9 H 3.160205 2.961787 1.082935 2.124392 4.043369 10 H 4.637604 4.500831 2.126146 1.081763 3.557726 11 H 2.799152 2.809944 3.516731 3.066273 1.081253 12 H 2.162657 3.405172 4.588819 4.232001 2.112088 13 H 3.480643 4.090049 4.527549 3.692795 1.080023 14 H 3.698598 4.043201 2.124392 1.082935 2.961943 15 H 4.219430 3.558022 1.081763 2.126146 4.500644 16 H 2.134178 1.081251 3.066788 3.517363 2.809942 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480643 2.479566 0.000000 9 H 3.699103 3.567301 3.237083 0.000000 10 H 4.219287 5.486976 5.249046 3.100684 0.000000 11 H 2.134179 3.858703 3.847776 3.937956 3.184320 12 H 1.094424 2.369723 4.289238 4.323680 4.912203 13 H 2.127303 4.289238 5.169089 4.846611 3.808629 14 H 3.160236 4.322653 4.846165 2.516280 1.806554 15 H 4.637856 4.912166 3.808801 1.806554 2.523807 16 H 2.799152 3.097554 1.804415 3.144500 3.972899 11 12 13 14 15 11 H 0.000000 12 H 3.097557 0.000000 13 H 1.804417 2.479567 0.000000 14 H 3.144283 3.567650 3.237667 0.000000 15 H 3.972114 5.487591 5.248972 3.100684 0.000000 16 H 2.234331 3.858704 3.847774 3.938439 3.184914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286760 2.1913942 1.6230618 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619498919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.719231140582E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-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 0.000291570 0.000022985 0.000079022 2 6 0.000114875 -0.000026656 -0.000104767 3 6 -0.000386169 0.000260871 0.000031764 4 6 -0.000385671 -0.000261623 0.000031616 5 6 0.000114426 0.000027217 -0.000105295 6 6 0.000292228 -0.000022823 0.000079858 7 1 0.000029189 -0.000004513 0.000034055 8 1 0.000009509 -0.000001787 -0.000005995 9 1 -0.000209665 -0.000174965 0.000356479 10 1 0.000144125 0.000177696 -0.000354319 11 1 0.000006235 -0.000004044 -0.000036929 12 1 0.000029170 0.000004724 0.000034624 13 1 0.000009535 0.000001844 -0.000005913 14 1 -0.000210019 0.000174338 0.000356533 15 1 0.000144480 -0.000177194 -0.000354379 16 1 0.000006182 0.000003932 -0.000036356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386169 RMS 0.000172990 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420116136 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 1.434437 0.735440 -0.238860 2 6 0 0.805773 1.506056 0.652440 3 6 0 -2.141462 0.661751 -0.428992 4 6 0 -2.140087 -0.665723 -0.429317 5 6 0 0.808502 -1.504536 0.652474 6 6 0 1.435962 -0.732801 -0.238707 7 1 0 2.009861 1.186696 -1.053070 8 1 0 0.830280 2.585325 0.620363 9 1 0 -1.554130 1.256909 -1.115962 10 1 0 -2.719979 -1.264650 0.258836 11 1 0 0.221569 -1.116926 1.473628 12 1 0 2.012668 -1.183030 -1.052578 13 1 0 0.835254 -2.583759 0.620625 14 1 0 -1.551524 -1.259328 -1.116577 15 1 0 -2.722593 1.259138 0.259454 16 1 0 0.220016 1.117400 1.473938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581709 3.250930 0.000000 4 C 3.844055 3.816402 1.327475 0.000000 5 C 2.490735 3.010594 3.816367 3.250855 0.000000 6 C 1.468241 2.490735 3.844340 3.581754 1.335472 7 H 1.094387 2.112009 4.230665 4.587221 3.405125 8 H 2.127286 1.080024 3.692226 4.527055 4.090046 9 H 3.157970 2.959471 1.082174 2.123992 4.041655 10 H 4.637590 4.501407 2.125749 1.080992 3.558466 11 H 2.799093 2.809925 3.516756 3.066301 1.081215 12 H 2.162641 3.405124 4.587905 4.231009 2.112009 13 H 3.480634 4.090045 4.527236 3.692410 1.080024 14 H 3.696681 4.041487 2.123992 1.082174 2.959627 15 H 4.219417 3.558761 1.080992 2.125749 4.501222 16 H 2.134102 1.081214 3.066813 3.517385 2.809924 6 7 8 9 10 6 C 0.000000 7 H 2.162641 0.000000 8 H 3.480634 2.479506 0.000000 9 H 3.697185 3.565237 3.234954 0.000000 10 H 4.219273 5.486491 5.249510 3.099602 0.000000 11 H 2.134102 3.858609 3.847759 3.936264 3.185945 12 H 1.094387 2.369728 4.289205 4.321964 4.911662 13 H 2.127286 4.289206 5.169086 4.845164 3.809281 14 H 3.157999 4.320940 4.844719 2.516238 1.804738 15 H 4.637841 4.911628 3.809453 1.804738 2.523789 16 H 2.799093 3.097437 1.804388 3.142394 3.974193 11 12 13 14 15 11 H 0.000000 12 H 3.097438 0.000000 13 H 1.804390 2.479506 0.000000 14 H 3.142180 3.565583 3.235536 0.000000 15 H 3.973410 5.487104 5.249435 3.099602 0.000000 16 H 2.234327 3.858610 3.847758 3.936745 3.186536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288821 2.1921708 1.6234572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732550591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216296116E-01 A.U. after 9 cycles NFock= 8 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 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 0.000306117 0.000000419 0.000059237 2 6 0.000104187 -0.000000428 -0.000083537 3 6 -0.000389092 -0.000000058 0.000027732 4 6 -0.000389118 -0.000000697 0.000027686 5 6 0.000103672 0.000000640 -0.000083903 6 6 0.000306895 0.000000165 0.000059854 7 1 0.000041614 0.000000020 0.000016273 8 1 0.000009872 -0.000000003 -0.000006058 9 1 0.000037605 -0.000000743 0.000063637 10 1 -0.000103251 0.000000268 -0.000059053 11 1 -0.000007448 -0.000000026 -0.000018554 12 1 0.000041873 0.000000060 0.000016478 13 1 0.000009927 0.000000023 -0.000006010 14 1 0.000037598 0.000000797 0.000063629 15 1 -0.000103246 -0.000000449 -0.000059045 16 1 -0.000007206 0.000000014 -0.000018366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389118 RMS 0.000109853 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 = 0.0007625795 Magnitude of analytic gradient = 0.0007610829 Magnitude of difference = 0.0000048447 Angle between gradients (degrees)= 0.3465 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692934377 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14351 # 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 1.446702 0.735454 -0.236415 2 6 0 0.809665 1.506048 0.648975 3 6 0 -2.156767 0.661728 -0.427828 4 6 0 -2.155394 -0.665730 -0.428155 5 6 0 0.812371 -1.504520 0.648992 6 6 0 1.448263 -0.732791 -0.236234 7 1 0 2.029976 1.186709 -1.045089 8 1 0 0.834711 2.585331 0.617342 9 1 0 -1.537928 1.256774 -1.088191 10 1 0 -2.766923 -1.264730 0.233365 11 1 0 0.217441 -1.116943 1.464493 12 1 0 2.032927 -1.183005 -1.044487 13 1 0 0.839716 -2.583755 0.617630 14 1 0 -1.535325 -1.259169 -1.088810 15 1 0 -2.769534 1.259135 0.233987 16 1 0 0.216020 1.117411 1.464905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335494 0.000000 3 C 3.609302 3.266818 0.000000 4 C 3.869777 3.829935 1.327459 0.000000 5 C 2.490743 3.010569 3.829876 3.266717 0.000000 6 C 1.468246 2.490743 3.870095 3.609386 1.335495 7 H 1.094438 2.112105 4.264439 4.618383 3.405171 8 H 2.127318 1.080037 3.706963 4.539074 4.090034 9 H 3.147271 2.931054 1.083107 2.124367 4.020753 10 H 4.687863 4.543339 2.126196 1.081840 3.611314 11 H 2.799204 2.809961 3.518723 3.068559 1.081296 12 H 2.162666 3.405170 4.619182 4.264911 2.112107 13 H 3.480657 4.090034 4.539279 3.707178 1.080037 14 H 3.687490 4.020610 2.124367 1.083107 2.931182 15 H 4.274595 3.611627 1.081840 2.126195 4.543133 16 H 2.134235 1.081293 3.069235 3.519499 2.809959 6 7 8 9 10 6 C 0.000000 7 H 2.162665 0.000000 8 H 3.480657 2.479613 0.000000 9 H 3.688026 3.568853 3.209880 0.000000 10 H 4.274491 5.536628 5.286036 3.100794 0.000000 11 H 2.134237 3.858769 3.847794 3.902825 3.231709 12 H 1.094439 2.369716 4.289260 4.324978 4.967710 13 H 2.127318 4.289261 5.169089 4.828321 3.859447 14 H 3.147341 4.323842 4.827858 2.515945 1.806934 15 H 4.688143 4.967553 3.859578 1.806934 2.523867 16 H 2.799204 3.097630 1.804420 3.100654 4.011139 11 12 13 14 15 11 H 0.000000 12 H 3.097633 0.000000 13 H 1.804423 2.479614 0.000000 14 H 3.100286 3.569340 3.210496 0.000000 15 H 4.010225 5.537343 5.285988 3.100794 0.000000 16 H 2.234355 3.858771 3.847792 3.903435 3.232457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403740 2.1661552 1.6073351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247543428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.718467960504E-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 0.000273878 0.000025057 0.000078316 2 6 0.000103794 -0.000028841 -0.000110285 3 6 -0.000358651 0.000284989 0.000038610 4 6 -0.000358137 -0.000285688 0.000038441 5 6 0.000103276 0.000029501 -0.000110966 6 6 0.000274676 -0.000025072 0.000079400 7 1 0.000026397 -0.000004819 0.000035073 8 1 0.000008340 -0.000001883 -0.000006430 9 1 -0.000246971 -0.000190869 0.000374762 10 1 0.000186263 0.000194462 -0.000372654 11 1 0.000006616 -0.000004276 -0.000038308 12 1 0.000026341 0.000005080 0.000035826 13 1 0.000008369 0.000001951 -0.000006323 14 1 -0.000247349 0.000190136 0.000374803 15 1 0.000186645 -0.000193848 -0.000372709 16 1 0.000006513 0.000004121 -0.000037554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374803 RMS 0.000179120 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462170891 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 1.446262 0.735454 -0.236573 2 6 0 0.809621 1.506045 0.649050 3 6 0 -2.156313 0.661729 -0.427756 4 6 0 -2.154940 -0.665731 -0.428083 5 6 0 0.812327 -1.504517 0.649068 6 6 0 1.447821 -0.732793 -0.236393 7 1 0 2.029158 1.186711 -1.045466 8 1 0 0.834637 2.585330 0.617404 9 1 0 -1.536536 1.256752 -1.085895 10 1 0 -2.767416 -1.264719 0.231190 11 1 0 0.217808 -1.116940 1.464815 12 1 0 2.032103 -1.183008 -1.044867 13 1 0 0.839640 -2.583754 0.617691 14 1 0 -1.533933 -1.259146 -1.086514 15 1 0 -2.770026 1.259124 0.231812 16 1 0 0.216381 1.117409 1.465225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608398 3.266366 0.000000 4 C 3.868934 3.829549 1.327460 0.000000 5 C 2.490724 3.010564 3.829491 3.266265 0.000000 6 C 1.468248 2.490724 3.869250 3.608480 1.335460 7 H 1.094399 2.112021 4.263255 4.617292 3.405119 8 H 2.127299 1.080038 3.706532 4.538723 4.090031 9 H 3.144866 2.928589 1.082277 2.123930 4.018938 10 H 4.687704 4.543889 2.125761 1.080997 3.612019 11 H 2.799141 2.809941 3.518798 3.068645 1.081255 12 H 2.162648 3.405118 4.618086 4.263722 2.112021 13 H 3.480647 4.090030 4.538927 3.706746 1.080038 14 H 3.685429 4.018794 2.123930 1.082277 2.928718 15 H 4.274424 3.612330 1.080997 2.125760 4.543685 16 H 2.134154 1.081254 3.069316 3.519569 2.809940 6 7 8 9 10 6 C 0.000000 7 H 2.162648 0.000000 8 H 3.480647 2.479547 0.000000 9 H 3.685964 3.566611 3.207617 0.000000 10 H 4.274319 5.535927 5.286475 3.099612 0.000000 11 H 2.134154 3.858668 3.847777 3.901058 3.233454 12 H 1.094399 2.369722 4.289224 4.323112 4.966928 13 H 2.127299 4.289225 5.169086 4.826790 3.860063 14 H 3.144934 4.321981 4.826329 2.515899 1.804953 15 H 4.687983 4.966776 3.860195 1.804954 2.523844 16 H 2.799141 3.097504 1.804392 3.098442 4.012533 11 12 13 14 15 11 H 0.000000 12 H 3.097505 0.000000 13 H 1.804394 2.479547 0.000000 14 H 3.098080 3.567092 3.208232 0.000000 15 H 4.011624 5.536639 5.286426 3.099612 0.000000 16 H 2.234350 3.858669 3.847775 3.901664 3.234196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405560 2.1670364 1.6077945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373426567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450469117E-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 0.000290256 0.000000447 0.000056700 2 6 0.000091714 -0.000000201 -0.000086661 3 6 -0.000361889 0.000000164 0.000033318 4 6 -0.000361937 -0.000000869 0.000033246 5 6 0.000091090 0.000000391 -0.000087118 6 6 0.000291226 0.000000107 0.000057482 7 1 0.000039883 0.000000009 0.000016026 8 1 0.000008698 0.000000018 -0.000006428 9 1 0.000037666 -0.000000900 0.000068705 10 1 -0.000098781 0.000000416 -0.000063324 11 1 -0.000008041 -0.000000081 -0.000018741 12 1 0.000040204 0.000000067 0.000016285 13 1 0.000008768 0.000000000 -0.000006367 14 1 0.000037655 0.000000952 0.000068693 15 1 -0.000098771 -0.000000586 -0.000063312 16 1 -0.000007743 0.000000067 -0.000018505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361937 RMS 0.000103698 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 = 0.0007206506 Magnitude of analytic gradient = 0.0007184417 Magnitude of difference = 0.0000063863 Angle between gradients (degrees)= 0.4771 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 = 0.765709860 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40473 # 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 1.458375 0.735469 -0.234123 2 6 0 0.813285 1.506046 0.645416 3 6 0 -2.171251 0.661707 -0.426425 4 6 0 -2.169881 -0.665737 -0.426756 5 6 0 0.815962 -1.504511 0.645412 6 6 0 1.459981 -0.732784 -0.233905 7 1 0 2.049138 1.186723 -1.037362 8 1 0 0.838796 2.585346 0.614174 9 1 0 -1.520428 1.256609 -1.055702 10 1 0 -2.813549 -1.264802 0.203576 11 1 0 0.213447 -1.116980 1.455402 12 1 0 2.052267 -1.182982 -1.036618 13 1 0 0.843839 -2.583761 0.614496 14 1 0 -1.517831 -1.258981 -1.056330 15 1 0 -2.816154 1.259126 0.204205 16 1 0 0.212192 1.117442 1.455944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 3.635466 3.281648 0.000000 4 C 3.894192 3.842587 1.327445 0.000000 5 C 2.490740 3.010558 3.842496 3.281515 0.000000 6 C 1.468254 2.490740 3.894550 3.635600 1.335485 7 H 1.094452 2.112118 4.296577 4.648072 3.405171 8 H 2.127330 1.080053 3.720701 4.550298 4.090040 9 H 3.133664 2.898662 1.083268 2.124330 3.997035 10 H 4.737299 4.585493 2.126237 1.081899 3.664155 11 H 2.799269 2.810009 3.520197 3.070243 1.081336 12 H 2.162675 3.405171 4.649013 4.297209 2.112121 13 H 3.480675 4.090038 4.550533 3.720958 1.080053 14 H 3.675821 3.996926 2.124330 1.083268 2.898759 15 H 4.328736 3.664487 1.081899 2.126236 4.585261 16 H 2.134292 1.081333 3.071125 3.521158 2.810007 6 7 8 9 10 6 C 0.000000 7 H 2.162674 0.000000 8 H 3.480675 2.479647 0.000000 9 H 3.676395 3.570298 3.181190 0.000000 10 H 4.328683 5.585305 5.322767 3.100880 0.000000 11 H 2.134295 3.858845 3.847849 3.865992 3.278967 12 H 1.094453 2.369708 4.289280 4.326214 5.022045 13 H 2.127330 4.289281 5.169109 4.809133 3.909603 14 H 3.133789 4.324939 4.808651 2.515591 1.807285 15 H 4.737614 5.021733 3.909679 1.807285 2.523929 16 H 2.799269 3.097701 1.804425 3.054457 4.049521 11 12 13 14 15 11 H 0.000000 12 H 3.097705 0.000000 13 H 1.804429 2.479648 0.000000 14 H 3.053897 3.570962 3.181853 0.000000 15 H 4.048439 5.586149 5.322750 3.100879 0.000000 16 H 2.234423 3.858846 3.847846 3.866767 3.279909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526210 2.1420950 1.5921611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968829376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.717728324362E-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 0.000258396 0.000025349 0.000076206 2 6 0.000099037 -0.000029005 -0.000109305 3 6 -0.000339703 0.000302850 0.000040417 4 6 -0.000339218 -0.000303512 0.000040215 5 6 0.000098439 0.000029788 -0.000110158 6 6 0.000259363 -0.000025549 0.000077582 7 1 0.000024130 -0.000004785 0.000034422 8 1 0.000007779 -0.000001841 -0.000006484 9 1 -0.000283639 -0.000202518 0.000380825 10 1 0.000226494 0.000207140 -0.000379747 11 1 0.000007177 -0.000004217 -0.000037505 12 1 0.000024039 0.000005101 0.000035381 13 1 0.000007816 0.000001920 -0.000006346 14 1 -0.000284019 0.000201666 0.000380831 15 1 0.000226883 -0.000206405 -0.000379781 16 1 0.000007026 0.000004017 -0.000036554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380831 RMS 0.000184071 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 = 0.511708764 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 1.457875 0.735469 -0.234309 2 6 0 0.813243 1.506044 0.645514 3 6 0 -2.170744 0.661708 -0.426350 4 6 0 -2.169373 -0.665738 -0.426681 5 6 0 0.815922 -1.504509 0.645511 6 6 0 1.459480 -0.732786 -0.234092 7 1 0 2.048204 1.186725 -1.037814 8 1 0 0.838722 2.585345 0.614255 9 1 0 -1.519015 1.256587 -1.053189 10 1 0 -2.813963 -1.264789 0.201179 11 1 0 0.213880 -1.116979 1.455800 12 1 0 2.051324 -1.182986 -1.037074 13 1 0 0.843763 -2.583760 0.614575 14 1 0 -1.516418 -1.258958 -1.053816 15 1 0 -2.816568 1.259113 0.201809 16 1 0 0.212616 1.117441 1.456337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634446 3.281155 0.000000 4 C 3.893240 3.842166 1.327446 0.000000 5 C 2.490721 3.010554 3.842076 3.281024 0.000000 6 C 1.468256 2.490720 3.893597 3.634578 1.335449 7 H 1.094413 2.112034 4.295236 4.646833 3.405120 8 H 2.127311 1.080054 3.720232 4.549914 4.090037 9 H 3.131134 2.896075 1.082386 2.123867 3.995142 10 H 4.737012 4.586019 2.125773 1.081002 3.664827 11 H 2.799206 2.809991 3.520318 3.070382 1.081296 12 H 2.162657 3.405118 4.647767 4.295860 2.112034 13 H 3.480664 4.090036 4.550148 3.720486 1.080054 14 H 3.673657 3.995032 2.123867 1.082386 2.896173 15 H 4.328426 3.665158 1.081002 2.125773 4.585789 16 H 2.134211 1.081295 3.071255 3.521272 2.809989 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 3.480664 2.479580 0.000000 9 H 3.674228 3.567935 3.178819 0.000000 10 H 4.328371 5.584414 5.323182 3.099623 0.000000 11 H 2.134211 3.858744 3.847834 3.864163 3.280816 12 H 1.094413 2.369713 4.289243 4.324245 5.021053 13 H 2.127310 4.289245 5.169108 4.807538 3.910184 14 H 3.131257 4.322979 4.807058 2.515546 1.805178 15 H 4.737326 5.020748 3.910262 1.805179 2.523904 16 H 2.799207 3.097575 1.804398 3.052151 4.051003 11 12 13 14 15 11 H 0.000000 12 H 3.097576 0.000000 13 H 1.804401 2.479580 0.000000 14 H 3.051600 3.568590 3.179479 0.000000 15 H 4.049929 5.585253 5.323165 3.099624 0.000000 16 H 2.234420 3.858745 3.847831 3.864932 3.281748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527749 2.1430558 1.5926708 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104424357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708764033E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275428 0.000000475 0.000054353 2 6 0.000086787 -0.000000007 -0.000084747 3 6 -0.000343159 0.000000413 0.000033731 4 6 -0.000343247 -0.000001086 0.000033602 5 6 0.000086035 0.000000193 -0.000085306 6 6 0.000276631 0.000000048 0.000055341 7 1 0.000037738 0.000000001 0.000015415 8 1 0.000008135 0.000000035 -0.000006402 9 1 0.000034338 -0.000001056 0.000071067 10 1 -0.000092356 0.000000600 -0.000065780 11 1 -0.000007515 -0.000000130 -0.000018135 12 1 0.000038134 0.000000071 0.000015742 13 1 0.000008223 -0.000000018 -0.000006325 14 1 0.000034319 0.000001099 0.000071045 15 1 -0.000092340 -0.000000756 -0.000065759 16 1 -0.000007149 0.000000119 -0.000017840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343247 RMS 0.000098757 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 = 0.0006871037 Magnitude of analytic gradient = 0.0006842066 Magnitude of difference = 0.0000079441 Angle between gradients (degrees)= 0.6181 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822054986 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66594 # 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 1.469932 0.735485 -0.231836 2 6 0 0.816999 1.506053 0.641888 3 6 0 -2.185719 0.661685 -0.425045 4 6 0 -2.184354 -0.665745 -0.425383 5 6 0 0.819639 -1.504509 0.641858 6 6 0 1.471597 -0.732778 -0.231570 7 1 0 2.067933 1.186736 -1.029721 8 1 0 0.842914 2.585369 0.610980 9 1 0 -1.504407 1.256445 -1.021530 10 1 0 -2.858695 -1.264870 0.171984 11 1 0 0.209803 -1.117038 1.446430 12 1 0 2.071292 -1.182960 -1.028789 13 1 0 0.848008 -2.583775 0.611347 14 1 0 -1.501822 -1.258797 -1.022174 15 1 0 -2.861290 1.259117 0.172628 16 1 0 0.208759 1.117495 1.447140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 3.661497 3.296607 0.000000 4 C 3.918509 3.855371 1.327431 0.000000 5 C 2.490742 3.010563 3.855238 3.296438 0.000000 6 C 1.468264 2.490741 3.918919 3.661698 1.335475 7 H 1.094465 2.112126 4.328379 4.677484 3.405174 8 H 2.127337 1.080070 3.734505 4.561594 4.090061 9 H 3.121172 2.866739 1.083383 2.124272 3.973779 10 H 4.785551 4.627045 2.126254 1.081912 3.715959 11 H 2.799347 2.810085 3.522045 3.072351 1.081374 12 H 2.162684 3.405174 4.678608 4.329219 2.112129 13 H 3.480695 4.090060 4.561866 3.734818 1.080070 14 H 3.665122 3.973717 2.124272 1.083383 2.866803 15 H 4.381469 3.716314 1.081912 2.126253 4.626775 16 H 2.134350 1.081370 3.073494 3.523248 2.810082 6 7 8 9 10 6 C 0.000000 7 H 2.162683 0.000000 8 H 3.480695 2.479667 0.000000 9 H 3.665740 3.573030 3.152943 0.000000 10 H 4.381484 5.632595 5.359008 3.100903 0.000000 11 H 2.134353 3.858930 3.847938 3.829200 3.325921 12 H 1.094467 2.369699 4.289297 4.328554 5.074775 13 H 2.127337 4.289298 5.169147 4.790349 3.958812 14 H 3.121373 4.327106 4.789843 2.515244 1.807526 15 H 4.785910 5.074261 3.958816 1.807527 2.523988 16 H 2.799346 3.097767 1.804430 3.008086 4.087904 11 12 13 14 15 11 H 0.000000 12 H 3.097773 0.000000 13 H 1.804435 2.479668 0.000000 14 H 3.007284 3.573925 3.153674 0.000000 15 H 4.086600 5.633606 5.359029 3.100902 0.000000 16 H 2.234534 3.858931 3.847933 3.830191 3.327107 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650472 2.1184200 1.5771678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717542096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.717018419289E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 0.000243537 0.000024312 0.000072754 2 6 0.000099430 -0.000027698 -0.000102289 3 6 -0.000326715 0.000305277 0.000037302 4 6 -0.000326345 -0.000305915 0.000037048 5 6 0.000098744 0.000028645 -0.000103337 6 6 0.000244709 -0.000024728 0.000074488 7 1 0.000022072 -0.000004495 0.000032394 8 1 0.000007702 -0.000001720 -0.000006166 9 1 -0.000306997 -0.000203697 0.000365925 10 1 0.000252685 0.000209299 -0.000366417 11 1 0.000007996 -0.000003948 -0.000034980 12 1 0.000021940 0.000004879 0.000033600 13 1 0.000007749 0.000001812 -0.000005991 14 1 -0.000307337 0.000202731 0.000365863 15 1 0.000253040 -0.000208451 -0.000366399 16 1 0.000007789 0.000003699 -0.000033796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366417 RMS 0.000182859 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 = 0.553005770 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 1.469395 0.735485 -0.232043 2 6 0 0.816955 1.506051 0.641999 3 6 0 -2.185175 0.661686 -0.424960 4 6 0 -2.183809 -0.665745 -0.425298 5 6 0 0.819597 -1.504508 0.641969 6 6 0 1.471057 -0.732779 -0.231779 7 1 0 2.066930 1.186738 -1.030226 8 1 0 0.842836 2.585369 0.611068 9 1 0 -1.502979 1.256426 -1.018839 10 1 0 -2.859055 -1.264856 0.169416 11 1 0 0.210271 -1.117038 1.446877 12 1 0 2.070277 -1.182964 -1.029301 13 1 0 0.847928 -2.583775 0.611433 14 1 0 -1.500394 -1.258777 -1.019482 15 1 0 -2.861651 1.259104 0.170060 16 1 0 0.209216 1.117496 1.447581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660402 3.296079 0.000000 4 C 3.917486 3.854920 1.327432 0.000000 5 C 2.490723 3.010560 3.854788 3.295912 0.000000 6 C 1.468265 2.490723 3.917893 3.660600 1.335440 7 H 1.094428 2.112045 4.326941 4.676153 3.405125 8 H 2.127319 1.080071 3.734001 4.561182 4.090060 9 H 3.118563 2.864051 1.082496 2.123808 3.971826 10 H 4.785187 4.627560 2.125785 1.081007 3.716615 11 H 2.799287 2.810070 3.522186 3.072512 1.081336 12 H 2.162666 3.405123 4.677268 4.327769 2.112045 13 H 3.480685 4.090058 4.561452 3.734312 1.080071 14 H 3.662894 3.971763 2.123808 1.082496 2.864117 15 H 4.381076 3.716968 1.081007 2.125785 4.627293 16 H 2.134273 1.081334 3.073642 3.523378 2.810068 6 7 8 9 10 6 C 0.000000 7 H 2.162667 0.000000 8 H 3.480684 2.479601 0.000000 9 H 3.663508 3.570608 3.150482 0.000000 10 H 4.381089 5.631588 5.359412 3.099637 0.000000 11 H 2.134273 3.858835 3.847926 3.827311 3.327841 12 H 1.094428 2.369704 4.289261 4.326534 5.073653 13 H 2.127319 4.289264 5.169147 4.788705 3.959375 14 H 3.118761 4.325096 4.788203 2.515204 1.805402 15 H 4.785544 5.073148 3.959381 1.805402 2.523961 16 H 2.799288 3.097648 1.804406 3.005684 4.089449 11 12 13 14 15 11 H 0.000000 12 H 3.097649 0.000000 13 H 1.804409 2.479601 0.000000 14 H 3.004895 3.571490 3.151210 0.000000 15 H 4.088156 5.632591 5.359432 3.099638 0.000000 16 H 2.234534 3.858835 3.847922 3.828294 3.329014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651777 2.1194284 1.5777090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857844822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998699371E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260310 0.000000488 0.000051790 2 6 0.000087925 0.000000137 -0.000077924 3 6 -0.000330202 0.000000673 0.000029455 4 6 -0.000330360 -0.000001328 0.000029221 5 6 0.000087022 0.000000061 -0.000078595 6 6 0.000261797 0.000000003 0.000053035 7 1 0.000035087 -0.000000004 0.000014386 8 1 0.000008059 0.000000048 -0.000005989 9 1 0.000028216 -0.000001185 0.000070090 10 1 -0.000084101 0.000000795 -0.000065676 11 1 -0.000006027 -0.000000166 -0.000016738 12 1 0.000035575 0.000000071 0.000014795 13 1 0.000008169 -0.000000029 -0.000005889 14 1 0.000028185 0.000001214 0.000070049 15 1 -0.000084073 -0.000000935 -0.000065638 16 1 -0.000005581 0.000000159 -0.000016372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330360 RMS 0.000094335 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 = 0.0006569024 Magnitude of analytic gradient = 0.0006535744 Magnitude of difference = 0.0000090733 Angle between gradients (degrees)= 0.7381 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 = 0.855999780 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92708 # 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 1.481459 0.735501 -0.229549 2 6 0 0.821098 1.506065 0.638561 3 6 0 -2.200544 0.661664 -0.423859 4 6 0 -2.199188 -0.665752 -0.424212 5 6 0 0.823693 -1.504512 0.638497 6 6 0 1.483201 -0.732773 -0.229219 7 1 0 2.086255 1.186750 -1.022313 8 1 0 0.847344 2.585399 0.607917 9 1 0 -1.490953 1.256293 -0.986686 10 1 0 -2.902019 -1.264930 0.139254 11 1 0 0.206974 -1.117112 1.437884 12 1 0 2.089915 -1.182941 -1.021134 13 1 0 0.852507 -2.583795 0.608346 14 1 0 -1.488388 -1.258632 -0.987358 15 1 0 -2.904596 1.259104 0.139926 16 1 0 0.206205 1.117567 1.438815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 3.687866 3.312412 0.000000 4 C 3.943168 3.868903 1.327417 0.000000 5 C 2.490746 3.010578 3.868711 3.312201 0.000000 6 C 1.468275 2.490746 3.943642 3.688157 1.335464 7 H 1.094477 2.112129 4.360104 4.706858 3.405179 8 H 2.127340 1.080088 3.748993 4.573471 4.090094 9 H 3.111224 2.837146 1.083456 2.124201 3.952322 10 H 4.832455 4.667904 2.126248 1.081887 3.766639 11 H 2.799432 2.810182 3.525093 3.075833 1.081406 12 H 2.162694 3.405178 4.708221 4.361217 2.112133 13 H 3.480714 4.090092 4.573791 3.749387 1.080088 14 H 3.656615 3.952327 2.124201 1.083455 2.837178 15 H 4.432624 3.767018 1.081887 2.126247 4.667578 16 H 2.134405 1.081402 3.077311 3.526615 2.810178 6 7 8 9 10 6 C 0.000000 7 H 2.162693 0.000000 8 H 3.480715 2.479671 0.000000 9 H 3.657284 3.578062 3.126806 0.000000 10 H 4.432733 5.678279 5.394665 3.100873 0.000000 11 H 2.134409 3.859022 3.848053 3.794015 3.372555 12 H 1.094479 2.369694 4.289310 4.332859 5.125684 13 H 2.127339 4.289311 5.169197 4.773070 4.006983 14 H 3.111534 4.331188 4.772538 2.514926 1.807663 15 H 4.832867 5.124903 4.006886 1.807664 2.524036 16 H 2.799431 3.097826 1.804434 2.963552 4.126283 11 12 13 14 15 11 H 0.000000 12 H 3.097834 0.000000 13 H 1.804440 2.479673 0.000000 14 H 2.962445 3.579264 3.127638 0.000000 15 H 4.124678 5.679506 5.394730 3.100872 0.000000 16 H 2.234680 3.859022 3.848047 3.795297 3.374052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772671 2.0944604 1.5620441 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431925517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.716348176865E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-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 0.000228312 0.000021966 0.000067629 2 6 0.000102962 -0.000024977 -0.000089992 3 6 -0.000316652 0.000294571 0.000030092 4 6 -0.000316510 -0.000295194 0.000029757 5 6 0.000102169 0.000026126 -0.000091264 6 6 0.000229743 -0.000022630 0.000069805 7 1 0.000020221 -0.000003965 0.000029042 8 1 0.000007947 -0.000001528 -0.000005523 9 1 -0.000316041 -0.000196091 0.000335257 10 1 0.000264238 0.000202397 -0.000337370 11 1 0.000008799 -0.000003494 -0.000030979 12 1 0.000020046 0.000004427 0.000030544 13 1 0.000008007 0.000001636 -0.000005299 14 1 -0.000316281 0.000194992 0.000335085 15 1 0.000264505 -0.000201424 -0.000337260 16 1 0.000008533 0.000003189 -0.000029522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337370 RMS 0.000175893 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 = 0.579985287 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 1.480919 0.735501 -0.229765 2 6 0 0.821046 1.506065 0.638669 3 6 0 -2.199989 0.661665 -0.423763 4 6 0 -2.198633 -0.665752 -0.424115 5 6 0 0.823644 -1.504512 0.638606 6 6 0 1.482657 -0.732774 -0.229437 7 1 0 2.085254 1.186752 -1.022835 8 1 0 0.847260 2.585400 0.607999 9 1 0 -1.489549 1.256277 -0.983882 10 1 0 -2.902339 -1.264916 0.136589 11 1 0 0.207435 -1.117114 1.438342 12 1 0 2.088899 -1.182944 -1.021666 13 1 0 0.852418 -2.583796 0.608426 14 1 0 -1.486984 -1.258616 -0.984555 15 1 0 -2.904916 1.259091 0.137261 16 1 0 0.206650 1.117570 1.439264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.686756 3.311861 0.000000 4 C 3.942130 3.868432 1.327418 0.000000 5 C 2.490730 3.010577 3.868243 3.311654 0.000000 6 C 1.468276 2.490730 3.942601 3.687043 1.335432 7 H 1.094444 2.112056 4.358659 4.705520 3.405135 8 H 2.127322 1.080090 3.748468 4.573042 4.090095 9 H 3.108630 2.834417 1.082600 2.123755 3.950352 10 H 4.832063 4.668406 2.125794 1.081013 3.767277 11 H 2.799380 2.810171 3.525220 3.075977 1.081373 12 H 2.162678 3.405133 4.706870 4.359757 2.112056 13 H 3.480705 4.090093 4.573359 3.748859 1.080090 14 H 3.654403 3.950357 2.123756 1.082600 2.834452 15 H 4.432201 3.767652 1.081013 2.125794 4.668084 16 H 2.134337 1.081370 3.077439 3.526728 2.810168 6 7 8 9 10 6 C 0.000000 7 H 2.162679 0.000000 8 H 3.480705 2.479611 0.000000 9 H 3.655067 3.575691 3.124312 0.000000 10 H 4.432306 5.677237 5.395058 3.099652 0.000000 11 H 2.134338 3.858937 3.848046 3.792085 3.374478 12 H 1.094444 2.369698 4.289277 4.330879 5.124522 13 H 2.127322 4.289280 5.169199 4.771416 4.007527 14 H 3.108935 4.329223 4.770889 2.514895 1.805612 15 H 4.832473 5.123754 4.007433 1.805612 2.524008 16 H 2.799380 3.097720 1.804414 2.961075 4.127834 11 12 13 14 15 11 H 0.000000 12 H 3.097721 0.000000 13 H 1.804417 2.479610 0.000000 14 H 2.959984 3.576876 3.125138 0.000000 15 H 4.126244 5.678453 5.395122 3.099653 0.000000 16 H 2.234684 3.858937 3.848041 3.793356 3.375957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773873 2.0954690 1.5625883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571148750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329971905E-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 0.000243872 0.000000473 0.000048628 2 6 0.000093024 0.000000222 -0.000067023 3 6 -0.000319975 0.000000853 0.000021639 4 6 -0.000320243 -0.000001502 0.000021234 5 6 0.000091937 0.000000003 -0.000067816 6 6 0.000245711 -0.000000018 0.000050193 7 1 0.000031937 -0.000000003 0.000012945 8 1 0.000008304 0.000000053 -0.000005244 9 1 0.000020485 -0.000001232 0.000065817 10 1 -0.000074665 0.000000932 -0.000062816 11 1 -0.000003866 -0.000000181 -0.000014672 12 1 0.000032538 0.000000063 0.000013455 13 1 0.000008443 -0.000000033 -0.000005115 14 1 0.000020435 0.000001243 0.000065747 15 1 -0.000074620 -0.000001054 -0.000062752 16 1 -0.000003319 0.000000180 -0.000014219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320243 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 = 0.0006264706 Magnitude of analytic gradient = 0.0006232005 Magnitude of difference = 0.0000093226 Angle between gradients (degrees)= 0.8006 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 = 0.872909260 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18815 # 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 1.493011 0.735518 -0.227268 2 6 0 0.825817 1.506080 0.635584 3 6 0 -2.216010 0.661641 -0.423013 4 6 0 -2.214672 -0.665762 -0.423391 5 6 0 0.828352 -1.504515 0.635477 6 6 0 1.494856 -0.732768 -0.226850 7 1 0 2.103993 1.186766 -1.015291 8 1 0 0.852311 2.585432 0.605124 9 1 0 -1.480844 1.256160 -0.952179 10 1 0 -2.943303 -1.264980 0.106126 11 1 0 0.205326 -1.117194 1.430032 12 1 0 2.108055 -1.182925 -1.013778 13 1 0 0.857566 -2.583814 0.605640 14 1 0 -1.478315 -1.258494 -0.952904 15 1 0 -2.945847 1.259085 0.106847 16 1 0 0.204921 1.117652 1.431257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 3.714918 3.329627 0.000000 4 C 3.968496 3.883671 1.327404 0.000000 5 C 2.490752 3.010596 3.883397 3.329369 0.000000 6 C 1.468287 2.490752 3.969053 3.715335 1.335451 7 H 1.094488 2.112127 4.391921 4.736356 3.405185 8 H 2.127335 1.080107 3.764656 4.586337 4.090130 9 H 3.104896 2.811430 1.083484 2.124124 3.933747 10 H 4.877912 4.708011 2.126220 1.081829 3.816145 11 H 2.799521 2.810289 3.530000 3.081454 1.081433 12 H 2.162707 3.405184 4.738034 4.393402 2.112132 13 H 3.480732 4.090127 4.586717 3.765166 1.080107 14 H 3.651220 3.933852 2.124123 1.083484 2.811439 15 H 4.482100 3.816546 1.081828 2.126218 4.707601 16 H 2.134457 1.081427 3.083371 3.531957 2.810283 6 7 8 9 10 6 C 0.000000 7 H 2.162705 0.000000 8 H 3.480732 2.479661 0.000000 9 H 3.651948 3.586064 3.104154 0.000000 10 H 4.482340 5.722222 5.429674 3.100797 0.000000 11 H 2.134463 3.859115 3.848182 3.761770 3.418835 12 H 1.094491 2.369695 4.289318 4.339715 5.174663 13 H 2.127335 4.289321 5.169249 4.758189 4.054064 14 H 3.105364 4.337755 4.757629 2.514655 1.807699 15 H 4.878388 5.173520 4.053823 1.807699 2.524066 16 H 2.799519 3.097878 1.804436 2.922629 4.164640 11 12 13 14 15 11 H 0.000000 12 H 3.097887 0.000000 13 H 1.804443 2.479663 0.000000 14 H 2.921130 3.587682 3.105136 0.000000 15 H 4.162621 5.723735 5.429790 3.100794 0.000000 16 H 2.234847 3.859115 3.848174 3.763453 3.420732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889174 2.0697407 1.5465735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062660202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.715726072848E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-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 0.000211892 0.000018656 0.000060873 2 6 0.000107189 -0.000021250 -0.000074253 3 6 -0.000306081 0.000272606 0.000020438 4 6 -0.000306300 -0.000273226 0.000019978 5 6 0.000106248 0.000022649 -0.000075793 6 6 0.000213669 -0.000019609 0.000063610 7 1 0.000018495 -0.000003271 0.000024734 8 1 0.000008298 -0.000001298 -0.000004660 9 1 -0.000309724 -0.000181118 0.000293987 10 1 0.000260443 0.000187615 -0.000297290 11 1 0.000009387 -0.000002935 -0.000026124 12 1 0.000018281 0.000003827 0.000026596 13 1 0.000008377 0.000001423 -0.000004376 14 1 -0.000309794 0.000179851 0.000293657 15 1 0.000260554 -0.000186484 -0.000297041 16 1 0.000009065 0.000002565 -0.000024337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309794 RMS 0.000163746 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 = 0.587866086 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 1.492499 0.735518 -0.227481 2 6 0 0.825755 1.506081 0.635678 3 6 0 -2.215470 0.661642 -0.422905 4 6 0 -2.214131 -0.665762 -0.423283 5 6 0 0.828293 -1.504516 0.635572 6 6 0 1.494338 -0.732769 -0.227067 7 1 0 2.103055 1.186766 -1.015796 8 1 0 0.852218 2.585434 0.605189 9 1 0 -1.479493 1.256149 -0.949330 10 1 0 -2.943600 -1.264966 0.103436 11 1 0 0.205745 -1.117198 1.430465 12 1 0 2.107097 -1.182928 -1.014295 13 1 0 0.857468 -2.583817 0.605703 14 1 0 -1.476964 -1.258484 -0.950055 15 1 0 -2.946145 1.259073 0.104157 16 1 0 0.205321 1.117657 1.431678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.713850 3.329073 0.000000 4 C 3.967497 3.883195 1.327404 0.000000 5 C 2.490739 3.010598 3.882925 3.328818 0.000000 6 C 1.468288 2.490738 3.968049 3.714261 1.335424 7 H 1.094460 2.112065 4.390550 4.735085 3.405148 8 H 2.127320 1.080108 3.764129 4.585905 4.090133 9 H 3.102396 2.808716 1.082693 2.123713 3.931801 10 H 4.877542 4.708505 2.125800 1.081019 3.816770 11 H 2.799478 2.810283 3.530090 3.081554 1.081404 12 H 2.162693 3.405145 4.736746 4.392012 2.112065 13 H 3.480724 4.090130 4.586282 3.764634 1.080108 14 H 3.649091 3.931905 2.123714 1.082693 2.808728 15 H 4.481702 3.817167 1.081019 2.125800 4.708100 16 H 2.134401 1.081401 3.083449 3.532027 2.810279 6 7 8 9 10 6 C 0.000000 7 H 2.162694 0.000000 8 H 3.480724 2.479608 0.000000 9 H 3.649813 3.583836 3.101678 0.000000 10 H 4.481938 5.721223 5.430062 3.099668 0.000000 11 H 2.134401 3.859045 3.848181 3.759818 3.420704 12 H 1.094461 2.369698 4.289289 4.337850 5.173547 13 H 2.127319 4.289294 5.169254 4.756558 4.054597 14 H 3.102858 4.335908 4.756005 2.514634 1.805799 15 H 4.878016 5.172421 4.054360 1.805799 2.524039 16 H 2.799478 3.097789 1.804420 2.920100 4.166152 11 12 13 14 15 11 H 0.000000 12 H 3.097791 0.000000 13 H 1.804424 2.479608 0.000000 14 H 2.918621 3.585432 3.102654 0.000000 15 H 4.164153 5.722723 5.430177 3.099669 0.000000 16 H 2.234855 3.859044 3.848173 3.761487 3.422580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890401 2.0707045 1.5470937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195476589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710568957E-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 0.000225481 0.000000432 0.000044607 2 6 0.000099374 0.000000239 -0.000053689 3 6 -0.000309190 0.000000936 0.000012143 4 6 -0.000309620 -0.000001591 0.000011486 5 6 0.000098044 0.000000029 -0.000054630 6 6 0.000227777 -0.000000017 0.000046590 7 1 0.000028398 0.000000002 0.000011183 8 1 0.000008656 0.000000052 -0.000004291 9 1 0.000012606 -0.000001204 0.000059190 10 1 -0.000064951 0.000000993 -0.000057813 11 1 -0.000001441 -0.000000172 -0.000012206 12 1 0.000029147 0.000000048 0.000011825 13 1 0.000008831 -0.000000028 -0.000004121 14 1 0.000012528 0.000001195 0.000059077 15 1 -0.000064880 -0.000001096 -0.000057708 16 1 -0.000000762 0.000000181 -0.000011644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309620 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 = 0.0005933770 Magnitude of analytic gradient = 0.0005905897 Magnitude of difference = 0.0000087755 Angle between gradients (degrees)= 0.8054 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868945753 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44915 # 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 1.504569 0.735535 -0.225023 2 6 0 0.831289 1.506094 0.633069 3 6 0 -2.232233 0.661617 -0.422592 4 6 0 -2.230924 -0.665774 -0.423015 5 6 0 0.833742 -1.504514 0.632906 6 6 0 1.506555 -0.732763 -0.224484 7 1 0 2.120984 1.186783 -1.008816 8 1 0 0.857936 2.585464 0.602707 9 1 0 -1.474323 1.256048 -0.918739 10 1 0 -2.982518 -1.265019 0.073180 11 1 0 0.205078 -1.117275 1.423075 12 1 0 2.125598 -1.182915 -1.006841 13 1 0 0.863318 -2.583830 0.603348 14 1 0 -1.471853 -1.258391 -0.919554 15 1 0 -2.985007 1.259059 0.073984 16 1 0 0.205172 1.117743 1.424703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 3.742752 3.348542 0.000000 4 C 3.994593 3.899932 1.327391 0.000000 5 C 2.490756 3.010609 3.899539 3.348228 0.000000 6 C 1.468299 2.490756 3.995258 3.743348 1.335438 7 H 1.094498 2.112123 4.423795 4.765946 3.405191 8 H 2.127325 1.080126 3.781742 4.600403 4.090161 9 H 3.102576 2.790427 1.083484 2.124050 3.918606 10 H 4.921899 4.747385 2.126180 1.081756 3.864516 11 H 2.799608 2.810394 3.537150 3.089662 1.081452 12 H 2.162722 3.405189 4.768054 4.425785 2.112128 13 H 3.480744 4.090157 4.600861 3.782420 1.080126 14 H 3.649274 3.918862 2.124048 1.083483 2.790426 15 H 4.529876 3.864934 1.081755 2.126177 4.746848 16 H 2.134505 1.081445 3.092167 3.539711 2.810387 6 7 8 9 10 6 C 0.000000 7 H 2.162720 0.000000 8 H 3.480745 2.479639 0.000000 9 H 3.650068 3.597103 3.085706 0.000000 10 H 4.530307 5.764354 5.464037 3.100699 0.000000 11 H 2.134512 3.859206 3.848312 3.733249 3.464797 12 H 1.094501 2.369704 4.289323 4.349222 5.221688 13 H 2.127324 4.289326 5.169297 4.746155 4.100097 14 H 3.103276 4.346875 4.745568 2.514441 1.807670 15 H 4.922456 5.220041 4.099647 1.807671 2.524079 16 H 2.799605 3.097922 1.804434 2.886443 4.203039 11 12 13 14 15 11 H 0.000000 12 H 3.097934 0.000000 13 H 1.804443 2.479641 0.000000 14 H 2.884428 3.599301 3.086915 0.000000 15 H 4.200435 5.766255 5.464213 3.100695 0.000000 16 H 2.235019 3.859206 3.848301 3.735501 3.467225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997130 2.0441026 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 133.4584803843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157126896E-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 0.000193989 0.000014768 0.000052751 2 6 0.000109815 -0.000016927 -0.000057316 3 6 -0.000292231 0.000245284 0.000010459 4 6 -0.000292970 -0.000245916 0.000009807 5 6 0.000108648 0.000018635 -0.000059202 6 6 0.000196245 -0.000016063 0.000056231 7 1 0.000016871 -0.000002493 0.000019910 8 1 0.000008551 -0.000001046 -0.000003723 9 1 -0.000293006 -0.000162844 0.000250326 10 1 0.000246480 0.000168993 -0.000254221 11 1 0.000009577 -0.000002350 -0.000021048 12 1 0.000016634 0.000003162 0.000022226 13 1 0.000008656 0.000001192 -0.000003361 14 1 -0.000292825 0.000161334 0.000249787 15 1 0.000246355 -0.000167634 -0.000253778 16 1 0.000009211 0.000001904 -0.000018847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293006 RMS 0.000148947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573497546 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 1.504107 0.735535 -0.225222 2 6 0 0.831219 1.506096 0.633143 3 6 0 -2.231732 0.661618 -0.422477 4 6 0 -2.230422 -0.665773 -0.422899 5 6 0 0.833676 -1.504516 0.632982 6 6 0 1.506087 -0.732764 -0.224687 7 1 0 2.120152 1.186783 -1.009278 8 1 0 0.857838 2.585468 0.602752 9 1 0 -1.473071 1.256041 -0.915923 10 1 0 -2.982793 -1.265005 0.070539 11 1 0 0.205438 -1.117281 1.423460 12 1 0 2.124740 -1.182917 -1.007317 13 1 0 0.863215 -2.583833 0.603390 14 1 0 -1.470600 -1.258385 -0.916738 15 1 0 -2.985283 1.259049 0.071343 16 1 0 0.205508 1.117750 1.425073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 3.741774 3.348007 0.000000 4 C 3.993677 3.899473 1.327392 0.000000 5 C 2.490747 3.010613 3.899084 3.347697 0.000000 6 C 1.468300 2.490746 3.994335 3.742363 1.335415 7 H 1.094477 2.112073 4.422559 4.764798 3.405162 8 H 2.127313 1.080127 3.781235 4.599987 4.090167 9 H 3.100255 2.787810 1.082772 2.123682 3.916741 10 H 4.921575 4.747864 2.125801 1.081027 3.865119 11 H 2.799575 2.810393 3.537197 3.089712 1.081429 12 H 2.162710 3.405158 4.766885 4.424525 2.112073 13 H 3.480739 4.090163 4.600440 3.781906 1.080127 14 H 3.647300 3.916997 2.123683 1.082773 2.787813 15 H 4.529530 3.865532 1.081027 2.125801 4.747333 16 H 2.134461 1.081425 3.092189 3.539733 2.810388 6 7 8 9 10 6 C 0.000000 7 H 2.162711 0.000000 8 H 3.480739 2.479596 0.000000 9 H 3.648086 3.595102 3.083325 0.000000 10 H 4.529954 5.763446 5.464416 3.099683 0.000000 11 H 2.134462 3.859152 3.848315 3.731322 3.466560 12 H 1.094477 2.369705 4.289299 4.347540 5.220671 13 H 2.127311 4.289305 5.169304 4.744594 4.100612 14 H 3.100948 4.345217 4.744016 2.514427 1.805959 15 H 4.922129 5.219045 4.100166 1.805959 2.524055 16 H 2.799574 3.097853 1.804423 2.883923 4.204467 11 12 13 14 15 11 H 0.000000 12 H 3.097855 0.000000 13 H 1.804428 2.479595 0.000000 14 H 2.881934 3.597272 3.084525 0.000000 15 H 4.201888 5.765330 5.464591 3.099684 0.000000 16 H 2.235031 3.859151 3.848306 3.733556 3.468962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998433 2.0449822 1.5311706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706989699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144572949E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205071 0.000000375 0.000039692 2 6 0.000104373 0.000000210 -0.000039920 3 6 -0.000295189 0.000000898 0.000002993 4 6 -0.000295846 -0.000001575 0.000001979 5 6 0.000102697 0.000000119 -0.000041060 6 6 0.000207987 -0.000000002 0.000042242 7 1 0.000024657 0.000000008 0.000009252 8 1 0.000008906 0.000000045 -0.000003285 9 1 0.000005873 -0.000001105 0.000051630 10 1 -0.000055820 0.000000964 -0.000051756 11 1 0.000000823 -0.000000145 -0.000009676 12 1 0.000025607 0.000000032 0.000010071 13 1 0.000009130 -0.000000017 -0.000003061 14 1 0.000005759 0.000001073 0.000051458 15 1 -0.000055712 -0.000001048 -0.000051594 16 1 0.000001683 0.000000167 -0.000008966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295846 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 = 0.0000000211 Magnitude of corrector gradient = 0.0005560149 Magnitude of analytic gradient = 0.0005539201 Magnitude of difference = 0.0000076818 Angle between gradients (degrees)= 0.7630 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 = 0.854598027 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71014 # 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 1.516059 0.735551 -0.222860 2 6 0 0.837537 1.506107 0.631077 3 6 0 -2.249169 0.661591 -0.422616 4 6 0 -2.247909 -0.665789 -0.423113 5 6 0 0.839874 -1.504505 0.630837 6 6 0 1.518246 -0.732758 -0.222145 7 1 0 2.137058 1.186802 -1.003038 8 1 0 0.864233 2.585494 0.600719 9 1 0 -1.471161 1.255954 -0.886675 10 1 0 -3.019796 -1.265047 0.040704 11 1 0 0.206266 -1.117346 1.417104 12 1 0 2.142453 -1.182912 -1.000401 13 1 0 0.869797 -2.583837 0.601544 14 1 0 -1.468787 -1.258322 -0.887637 15 1 0 -3.022193 1.259029 0.041649 16 1 0 0.207067 1.117837 1.419302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 3.771249 3.369159 0.000000 4 C 4.021356 3.917706 1.327381 0.000000 5 C 2.490758 3.010612 3.917132 3.368777 0.000000 6 C 1.468311 2.490757 4.022166 3.772107 1.335425 7 H 1.094507 2.112118 4.455528 4.795450 3.405197 8 H 2.127310 1.080144 3.800249 4.615680 4.090182 9 H 3.104022 2.774209 1.083473 2.123987 3.906898 10 H 4.964457 4.786110 2.126138 1.081686 3.911860 11 H 2.799690 2.810488 3.546597 3.100528 1.081465 12 H 2.162739 3.405194 4.798164 4.458246 2.112125 13 H 3.480752 4.090177 4.616238 3.801173 1.080144 14 H 3.650584 3.907389 2.123984 1.083471 2.774218 15 H 4.575995 3.912287 1.081684 2.126134 4.785376 16 H 2.134549 1.081456 3.103856 3.550031 2.810480 6 7 8 9 10 6 C 0.000000 7 H 2.162737 0.000000 8 H 3.480752 2.479609 0.000000 9 H 3.651456 3.610758 3.071495 0.000000 10 H 4.576707 5.804662 5.497814 3.100604 0.000000 11 H 2.134557 3.859292 3.848432 3.708599 3.510523 12 H 1.094511 2.369721 4.289326 4.361102 5.266826 13 H 2.127308 4.289330 5.169334 4.736968 4.145199 14 H 3.105071 4.358219 4.736360 2.514277 1.807620 15 H 4.965118 5.264453 4.144439 1.807621 2.524077 16 H 2.799686 3.097960 1.804429 2.855355 4.241616 11 12 13 14 15 11 H 0.000000 12 H 3.097975 0.000000 13 H 1.804441 2.479611 0.000000 14 H 2.852632 3.613787 3.073048 0.000000 15 H 4.238158 5.807109 5.498062 3.100597 0.000000 16 H 2.235184 3.859291 3.848419 3.711682 3.513685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094948 2.0176656 1.5144880 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998364520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.714642569603E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000174658 0.000010817 0.000043842 2 6 0.000109522 -0.000012545 -0.000041264 3 6 -0.000273774 0.000218603 0.000001958 4 6 -0.000275243 -0.000219270 0.000001019 5 6 0.000107989 0.000014661 -0.000043638 6 6 0.000177622 -0.000012538 0.000048352 7 1 0.000015258 -0.000001727 0.000015082 8 1 0.000008567 -0.000000796 -0.000002847 9 1 -0.000272701 -0.000145288 0.000210832 10 1 0.000229311 0.000150747 -0.000214842 11 1 0.000009376 -0.000001823 -0.000016372 12 1 0.000015024 0.000002538 0.000018001 13 1 0.000008713 0.000000966 -0.000002377 14 1 -0.000272163 0.000143403 0.000210014 15 1 0.000228847 -0.000149032 -0.000214139 16 1 0.000008992 0.000001285 -0.000013621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275243 RMS 0.000134101 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 = 0.543193300 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 1.515653 0.735551 -0.223040 2 6 0 0.837464 1.506110 0.631132 3 6 0 -2.248717 0.661592 -0.422499 4 6 0 -2.247455 -0.665789 -0.422996 5 6 0 0.839806 -1.504508 0.630896 6 6 0 1.517832 -0.732759 -0.222331 7 1 0 2.136340 1.186801 -1.003447 8 1 0 0.864136 2.585498 0.600747 9 1 0 -1.470036 1.255948 -0.883947 10 1 0 -3.020037 -1.265033 0.038157 11 1 0 0.206569 -1.117353 1.417439 12 1 0 2.141702 -1.182913 -1.000830 13 1 0 0.869692 -2.583841 0.601568 14 1 0 -1.467661 -1.258321 -0.884910 15 1 0 -3.022436 1.259022 0.039102 16 1 0 0.207339 1.117845 1.419618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335408 0.000000 3 C 3.770376 3.368659 0.000000 4 C 4.020538 3.917277 1.327381 0.000000 5 C 2.490751 3.010619 3.916708 3.368281 0.000000 6 C 1.468312 2.490750 4.021339 3.771225 1.335407 7 H 1.094492 2.112081 4.454443 4.794442 3.405176 8 H 2.127300 1.080145 3.799777 4.615292 4.090190 9 H 3.101927 2.771750 1.082837 2.123659 3.905155 10 H 4.964177 4.786561 2.125800 1.081036 3.912426 11 H 2.799666 2.810492 3.546611 3.100540 1.081447 12 H 2.162729 3.405170 4.797128 4.457130 2.112081 13 H 3.480748 4.090185 4.615845 3.800692 1.080145 14 H 3.648803 3.905645 2.123661 1.082838 2.771765 15 H 4.575696 3.912848 1.081036 2.125800 4.785836 16 H 2.134517 1.081442 3.103832 3.550013 2.810486 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 3.480748 2.479576 0.000000 9 H 3.649664 3.609017 3.069264 0.000000 10 H 4.576399 5.803848 5.498173 3.099698 0.000000 11 H 2.134519 3.859253 3.848440 3.706742 3.512153 12 H 1.094492 2.369722 4.289306 4.359628 5.265908 13 H 2.127299 4.289314 5.169342 4.735510 4.145682 14 H 3.102966 4.356776 4.734913 2.514270 1.806093 15 H 4.964833 5.263562 4.144928 1.806094 2.524056 16 H 2.799665 3.097910 1.804422 2.852906 4.242936 11 12 13 14 15 11 H 0.000000 12 H 3.097913 0.000000 13 H 1.804429 2.479574 0.000000 14 H 2.850216 3.612011 3.070805 0.000000 15 H 4.239510 5.806274 5.498420 3.099699 0.000000 16 H 2.235200 3.859251 3.848428 3.709804 3.515281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096284 2.0184470 1.5149077 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108476735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632516110E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000183082 0.000000320 0.000034051 2 6 0.000106389 0.000000178 -0.000027321 3 6 -0.000276738 0.000000781 -0.000004340 4 6 -0.000277716 -0.000001505 -0.000005852 5 6 0.000104192 0.000000234 -0.000028758 6 6 0.000186879 0.000000013 0.000037409 7 1 0.000020896 0.000000011 0.000007298 8 1 0.000008915 0.000000039 -0.000002366 9 1 0.000000917 -0.000000984 0.000044440 10 1 -0.000047717 0.000000885 -0.000045741 11 1 0.000002624 -0.000000111 -0.000007365 12 1 0.000022135 0.000000016 0.000008369 13 1 0.000009204 -0.000000003 -0.000002066 14 1 0.000000751 0.000000923 0.000044184 15 1 -0.000047558 -0.000000948 -0.000045498 16 1 0.000003745 0.000000148 -0.000006443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277716 RMS 0.000073950 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 = 0.0005138026 Magnitude of analytic gradient = 0.0005123376 Magnitude of difference = 0.0000065008 Angle between gradients (degrees)= 0.7073 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 = 0.847888802 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97117 # 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 1.527373 0.735568 -0.220834 2 6 0 0.844514 1.506119 0.629621 3 6 0 -2.266669 0.661562 -0.423047 4 6 0 -2.265488 -0.665810 -0.423666 5 6 0 0.846677 -1.504486 0.629271 6 6 0 1.529856 -0.732753 -0.219859 7 1 0 2.152035 1.186820 -0.998095 8 1 0 0.871133 2.585523 0.599156 9 1 0 -1.470815 1.255865 -0.855850 10 1 0 -3.055383 -1.265066 0.008639 11 1 0 0.208773 -1.117402 1.412103 12 1 0 2.158585 -1.182916 -0.994475 13 1 0 0.876962 -2.583833 0.600259 14 1 0 -1.468598 -1.258288 -0.857055 15 1 0 -3.057630 1.259000 0.009816 16 1 0 0.210621 1.117933 1.415145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335410 0.000000 3 C 3.800148 3.391289 0.000000 4 C 4.048554 3.936851 1.327372 0.000000 5 C 2.490756 3.010605 3.935995 3.390815 0.000000 6 C 1.468323 2.490755 4.049568 3.801401 1.335412 7 H 1.094516 2.112113 4.486816 4.824595 3.405203 8 H 2.127291 1.080162 3.819990 4.632031 4.090192 9 H 3.108550 2.762245 1.083466 2.123940 3.898190 10 H 5.005682 4.824342 2.126104 1.081633 3.958356 11 H 2.799765 2.810570 3.558131 3.113831 1.081472 12 H 2.162760 3.405199 4.828199 4.490617 2.112122 13 H 3.480754 4.090186 4.632726 3.821285 1.080161 14 H 3.654597 3.899056 2.123935 1.083461 2.762296 15 H 4.620545 3.958781 1.081629 2.126097 4.823297 16 H 2.134588 1.081460 3.118364 3.562875 2.810560 6 7 8 9 10 6 C 0.000000 7 H 2.162757 0.000000 8 H 3.480755 2.479574 0.000000 9 H 3.655559 3.626298 3.061004 0.000000 10 H 4.621687 5.843155 5.531118 3.100531 0.000000 11 H 2.134599 3.859373 3.848539 3.687413 3.556154 12 H 1.094522 2.369748 4.289327 4.374862 5.310222 13 H 2.127289 4.289332 5.169359 4.730284 4.189570 14 H 3.110134 4.371204 4.729669 2.514154 1.807584 15 H 5.006482 5.306760 4.188336 1.807586 2.524067 16 H 2.799761 3.097993 1.804420 2.829076 4.280623 11 12 13 14 15 11 H 0.000000 12 H 3.098012 0.000000 13 H 1.804435 2.479577 0.000000 14 H 2.825332 3.630568 3.063085 0.000000 15 H 4.275872 5.846405 5.531455 3.100519 0.000000 16 H 2.235338 3.859371 3.848522 3.691761 3.560381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182222 1.9907161 1.4980950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321193841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.714181364964E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-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 0.000154250 0.000007165 0.000034669 2 6 0.000106145 -0.000008479 -0.000027273 3 6 -0.000250928 0.000197139 -0.000004171 4 6 -0.000253469 -0.000197883 -0.000005533 5 6 0.000104013 0.000011153 -0.000030374 6 6 0.000158298 -0.000009436 0.000040686 7 1 0.000013574 -0.000001036 0.000010577 8 1 0.000008306 -0.000000566 -0.000002115 9 1 -0.000255238 -0.000131481 0.000179088 10 1 0.000215433 0.000136175 -0.000182958 11 1 0.000008882 -0.000001407 -0.000012473 12 1 0.000013400 0.000002033 0.000014336 13 1 0.000008514 0.000000770 -0.000001492 14 1 -0.000254162 0.000128970 0.000177880 15 1 0.000214455 -0.000133869 -0.000181889 16 1 0.000008529 0.000000751 -0.000008957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255238 RMS 0.000121201 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 = 0.579904426 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 1.527014 0.735567 -0.220999 2 6 0 0.844438 1.506123 0.629664 3 6 0 -2.266257 0.661562 -0.422932 4 6 0 -2.265075 -0.665810 -0.423551 5 6 0 0.846609 -1.504490 0.629318 6 6 0 1.529486 -0.732754 -0.220030 7 1 0 2.151410 1.186819 -0.998460 8 1 0 0.871038 2.585527 0.599173 9 1 0 -1.469814 1.255860 -0.853214 10 1 0 -3.055579 -1.265052 0.006185 11 1 0 0.209033 -1.117411 1.412402 12 1 0 2.157916 -1.182916 -0.994868 13 1 0 0.876858 -2.583838 0.600270 14 1 0 -1.467597 -1.258290 -0.854420 15 1 0 -3.057827 1.258995 0.007361 16 1 0 0.210841 1.117943 1.415418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335400 0.000000 3 C 3.799363 3.390821 0.000000 4 C 4.047817 3.936448 1.327372 0.000000 5 C 2.490752 3.010614 3.935600 3.390353 0.000000 6 C 1.468324 2.490751 4.048821 3.800604 1.335399 7 H 1.094507 2.112089 4.485857 4.823701 3.405189 8 H 2.127284 1.080163 3.819550 4.631670 4.090202 9 H 3.106667 2.759949 1.082891 2.123644 3.896568 10 H 5.005422 4.824756 2.125797 1.081046 3.958875 11 H 2.799750 2.810578 3.558126 3.113820 1.081459 12 H 2.162751 3.405182 4.827269 4.489616 2.112088 13 H 3.480752 4.090195 4.632357 3.820835 1.080162 14 H 3.652997 3.897434 2.123646 1.082891 2.760008 15 H 4.620269 3.959293 1.081046 2.125797 4.823722 16 H 2.134568 1.081452 3.118305 3.562827 2.810571 6 7 8 9 10 6 C 0.000000 7 H 2.162753 0.000000 8 H 3.480752 2.479550 0.000000 9 H 3.653944 3.624794 3.058927 0.000000 10 H 4.621400 5.842407 5.531449 3.099712 0.000000 11 H 2.134570 3.859347 3.848551 3.685642 3.557659 12 H 1.094507 2.369747 4.289311 4.373571 5.309368 13 H 2.127282 4.289321 5.169369 4.728928 4.190011 14 H 3.108238 4.369956 4.728327 2.514151 1.806204 15 H 5.006217 5.305943 4.188784 1.806206 2.524049 16 H 2.799749 3.097960 1.804417 2.826714 4.281834 11 12 13 14 15 11 H 0.000000 12 H 3.097965 0.000000 13 H 1.804427 2.479548 0.000000 14 H 2.823016 3.629016 3.060992 0.000000 15 H 4.277128 5.845628 5.531785 3.099713 0.000000 16 H 2.235357 3.859344 3.848536 3.689959 3.561840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183519 1.9914142 1.4984700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420895528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173069989E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 0.000160159 0.000000269 0.000027908 2 6 0.000105112 0.000000185 -0.000016627 3 6 -0.000254120 0.000000646 -0.000009306 4 6 -0.000255566 -0.000001462 -0.000011527 5 6 0.000102101 0.000000352 -0.000018534 6 6 0.000165282 0.000000030 0.000032470 7 1 0.000017223 0.000000010 0.000005400 8 1 0.000008643 0.000000035 -0.000001612 9 1 -0.000002311 -0.000000891 0.000038319 10 1 -0.000040660 0.000000813 -0.000040413 11 1 0.000003838 -0.000000076 -0.000005428 12 1 0.000018896 0.000000004 0.000006849 13 1 0.000009028 0.000000010 -0.000001201 14 1 -0.000002555 0.000000790 0.000037943 15 1 -0.000040427 -0.000000852 -0.000040055 16 1 0.000005358 0.000000137 -0.000004187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255566 RMS 0.000067305 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 = 0.0004673336 Magnitude of analytic gradient = 0.0004663014 Magnitude of difference = 0.0000055951 Angle between gradients (degrees)= 0.6749 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 = 0.860182600 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23227 # 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 1.538383 0.735584 -0.219018 2 6 0 0.852152 1.506135 0.628700 3 6 0 -2.284547 0.661525 -0.423816 4 6 0 -2.283499 -0.665840 -0.424638 5 6 0 0.854042 -1.504456 0.628180 6 6 0 1.541326 -0.732748 -0.217635 7 1 0 2.165686 1.186834 -0.994163 8 1 0 0.878525 2.585554 0.597975 9 1 0 -1.472658 1.255766 -0.825841 10 1 0 -3.089557 -1.265074 -0.023327 11 1 0 0.212382 -1.117440 1.407974 12 1 0 2.174033 -1.182928 -0.989009 13 1 0 0.884761 -2.583816 0.599515 14 1 0 -1.470705 -1.258293 -0.827448 15 1 0 -3.091550 1.258976 -0.021767 16 1 0 0.215867 1.118040 1.412331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335398 0.000000 3 C 3.829128 3.414680 0.000000 4 C 4.075911 3.957184 1.327365 0.000000 5 C 2.490752 3.010591 3.955870 3.414069 0.000000 6 C 1.468335 2.490750 4.077230 3.831006 1.335400 7 H 1.094525 2.112110 4.517279 4.853040 3.405209 8 H 2.127270 1.080179 3.840699 4.649268 4.090194 9 H 3.115316 2.753747 1.083470 2.123910 3.891855 10 H 5.045667 4.862285 2.126080 1.081602 4.004215 11 H 2.799836 2.810643 3.571389 3.129190 1.081475 12 H 2.162782 3.405204 4.858023 4.522774 2.112122 13 H 3.480752 4.090185 4.650157 3.842576 1.080178 14 H 3.660648 3.893339 2.123901 1.083462 2.753888 15 H 4.663596 4.004621 1.081595 2.126069 4.860729 16 H 2.134625 1.081459 3.135588 3.578200 2.810631 6 7 8 9 10 6 C 0.000000 7 H 2.162779 0.000000 8 H 3.480754 2.479537 0.000000 9 H 3.661721 3.642888 3.053466 0.000000 10 H 4.665426 5.879792 5.564084 3.100487 0.000000 11 H 2.134639 3.859447 3.848637 3.668977 3.601836 12 H 1.094532 2.369782 4.289326 4.390013 5.352072 13 H 2.127267 4.289333 5.169374 4.725617 4.233464 14 H 3.117755 4.385177 4.725026 2.514060 1.807578 15 H 5.046669 5.346895 4.231476 1.807583 2.524052 16 H 2.799830 3.098022 1.804408 2.807045 4.320437 11 12 13 14 15 11 H 0.000000 12 H 3.098047 0.000000 13 H 1.804428 2.479540 0.000000 14 H 2.801737 3.649095 3.056379 0.000000 15 H 4.313639 5.884286 5.564539 3.100469 0.000000 16 H 2.235487 3.859444 3.848614 3.675336 3.607701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259161 1.9635741 1.4816794 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9577787296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.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) = 0.713771590107E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.000133148 0.000003938 0.000025459 2 6 0.000100306 -0.000004863 -0.000015540 3 6 -0.000224714 0.000182569 -0.000007893 4 6 -0.000228958 -0.000183458 -0.000009897 5 6 0.000097158 0.000008323 -0.000019782 6 6 0.000138976 -0.000006929 0.000033791 7 1 0.000011749 -0.000000454 0.000006489 8 1 0.000007788 -0.000000380 -0.000001556 9 1 -0.000244024 -0.000122578 0.000155349 10 1 0.000208204 0.000126602 -0.000158967 11 1 0.000008191 -0.000001122 -0.000009510 12 1 0.000011761 0.000001697 0.000011465 13 1 0.000008101 0.000000623 -0.000000706 14 1 -0.000242062 0.000118975 0.000153546 15 1 0.000206388 -0.000123266 -0.000157343 16 1 0.000007987 0.000000323 -0.000004906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244024 RMS 0.000111079 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 = 0.575194729 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 1.538052 0.735584 -0.219172 2 6 0 0.852072 1.506139 0.628735 3 6 0 -2.284156 0.661525 -0.423703 4 6 0 -2.283107 -0.665840 -0.424524 5 6 0 0.853973 -1.504461 0.628222 6 6 0 1.540978 -0.732748 -0.217800 7 1 0 2.165125 1.186832 -0.994498 8 1 0 0.878433 2.585559 0.597988 9 1 0 -1.471750 1.255759 -0.823242 10 1 0 -3.089701 -1.265059 -0.025744 11 1 0 0.212622 -1.117450 1.408258 12 1 0 2.173405 -1.182928 -0.989389 13 1 0 0.884654 -2.583822 0.599517 14 1 0 -1.469795 -1.258299 -0.824850 15 1 0 -3.091696 1.258976 -0.024183 16 1 0 0.216044 1.118052 1.412573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828393 3.414224 0.000000 4 C 4.075219 3.956791 1.327366 0.000000 5 C 2.490751 3.010601 3.955489 3.413624 0.000000 6 C 1.468335 2.490749 4.076523 3.830253 1.335391 7 H 1.094520 2.112096 4.516398 4.852218 3.405201 8 H 2.127265 1.080179 3.840277 4.648920 4.090205 9 H 3.113582 2.751559 1.082935 2.123633 3.890315 10 H 5.045402 4.862659 2.125794 1.081057 4.004690 11 H 2.799827 2.810654 3.571378 3.129170 1.081464 12 H 2.162775 3.405192 4.857145 4.521830 2.112096 13 H 3.480752 4.090196 4.649797 3.842138 1.080179 14 H 3.659175 3.891799 2.123636 1.082934 2.751710 15 H 4.663317 4.005084 1.081057 2.125795 4.861123 16 H 2.134614 1.081455 3.135495 3.578121 2.810646 6 7 8 9 10 6 C 0.000000 7 H 2.162778 0.000000 8 H 3.480753 2.479521 0.000000 9 H 3.660226 3.641557 3.051495 0.000000 10 H 4.665129 5.879068 5.564386 3.099724 0.000000 11 H 2.134617 3.859433 3.848652 3.667264 3.603261 12 H 1.094521 2.369780 4.289314 4.388845 5.351228 13 H 2.127262 4.289327 5.169385 4.724328 4.233862 14 H 3.116002 4.384072 4.723758 2.514060 1.806298 15 H 5.046396 5.346108 4.231884 1.806303 2.524036 16 H 2.799826 3.098005 1.804408 2.804725 4.321565 11 12 13 14 15 11 H 0.000000 12 H 3.098011 0.000000 13 H 1.804421 2.479517 0.000000 14 H 2.799489 3.647692 3.054384 0.000000 15 H 4.314835 5.883520 5.564841 3.099726 0.000000 16 H 2.235509 3.859428 3.848632 3.673576 3.609054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260368 1.9642224 1.4820293 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9670838152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\irc_pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764353409E-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 0.000136838 0.000000231 0.000021394 2 6 0.000101185 0.000000263 -0.000007806 3 6 -0.000228459 0.000000533 -0.000012036 4 6 -0.000230635 -0.000001524 -0.000015331 5 6 0.000096867 0.000000470 -0.000010475 6 6 0.000144035 0.000000044 0.000027838 7 1 0.000013652 0.000000003 0.000003553 8 1 0.000008120 0.000000038 -0.000001041 9 1 -0.000004220 -0.000000871 0.000033371 10 1 -0.000034447 0.000000794 -0.000035931 11 1 0.000004463 -0.000000044 -0.000003922 12 1 0.000016011 -0.000000006 0.000005598 13 1 0.000008654 0.000000024 -0.000000458 14 1 -0.000004582 0.000000704 0.000032817 15 1 -0.000034096 -0.000000798 -0.000035400 16 1 0.000006614 0.000000138 -0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230635 RMS 0.000060226 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 = 0.0004180476 Magnitude of analytic gradient = 0.0004172560 Magnitude of difference = 0.0000051449 Angle between gradients (degrees)= 0.6974 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 = 0.867465742 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49341 # 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 -11.49341 2 -0.04144 -11.23227 3 -0.04140 -10.97117 4 -0.04135 -10.71014 5 -0.04129 -10.44915 6 -0.04123 -10.18815 7 -0.04116 -9.92708 8 -0.04109 -9.66594 9 -0.04102 -9.40473 10 -0.04094 -9.14351 11 -0.04086 -8.88231 12 -0.04078 -8.62115 13 -0.04069 -8.36004 14 -0.04060 -8.09895 15 -0.04049 -7.83783 16 -0.04037 -7.57667 17 -0.04024 -7.31547 18 -0.04008 -7.05424 19 -0.03989 -6.79299 20 -0.03967 -6.53172 21 -0.03941 -6.27044 22 -0.03910 -6.00915 23 -0.03874 -5.74787 24 -0.03832 -5.48657 25 -0.03782 -5.22529 26 -0.03725 -4.96400 27 -0.03657 -4.70271 28 -0.03578 -4.44142 29 -0.03487 -4.18013 30 -0.03382 -3.91884 31 -0.03261 -3.65754 32 -0.03123 -3.39624 33 -0.02966 -3.13493 34 -0.02788 -2.87363 35 -0.02590 -2.61232 36 -0.02369 -2.35102 37 -0.02125 -2.08972 38 -0.01858 -1.82843 39 -0.01570 -1.56716 40 -0.01264 -1.30590 41 -0.00946 -1.04467 42 -0.00628 -0.78347 43 -0.00332 -0.52230 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00556 0.52254 48 -0.01248 0.78381 49 -0.02125 1.04507 50 -0.03113 1.30632 51 -0.04157 1.56758 52 -0.05221 1.82885 53 -0.06273 2.09012 54 -0.07289 2.35140 55 -0.08243 2.61268 56 -0.09108 2.87396 57 -0.09858 3.13523 58 -0.10460 3.39645 59 -0.10886 3.65738 60 -0.11120 3.91530 61 -0.11226 4.16565 62 -0.11300 4.42626 63 -0.11358 4.68753 64 -0.11401 4.94884 65 -0.11432 5.21016 66 -0.11452 5.47149 67 -0.11462 5.73283 -------------------------------------------------------------------------- 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 1.538052 0.735584 -0.219172 2 6 0 0.852072 1.506139 0.628735 3 6 0 -2.284156 0.661525 -0.423703 4 6 0 -2.283107 -0.665840 -0.424524 5 6 0 0.853973 -1.504461 0.628222 6 6 0 1.540978 -0.732748 -0.217800 7 1 0 2.165125 1.186832 -0.994498 8 1 0 0.878433 2.585559 0.597988 9 1 0 -1.471750 1.255759 -0.823242 10 1 0 -3.089701 -1.265059 -0.025744 11 1 0 0.212622 -1.117450 1.408258 12 1 0 2.173405 -1.182928 -0.989389 13 1 0 0.884654 -2.583822 0.599517 14 1 0 -1.469795 -1.258299 -0.824850 15 1 0 -3.091696 1.258976 -0.024183 16 1 0 0.216044 1.118052 1.412573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 3.828393 3.414224 0.000000 4 C 4.075219 3.956791 1.327366 0.000000 5 C 2.490751 3.010601 3.955489 3.413624 0.000000 6 C 1.468335 2.490749 4.076523 3.830253 1.335391 7 H 1.094520 2.112096 4.516398 4.852218 3.405201 8 H 2.127265 1.080179 3.840277 4.648920 4.090205 9 H 3.113582 2.751559 1.082935 2.123633 3.890315 10 H 5.045402 4.862659 2.125794 1.081057 4.004690 11 H 2.799827 2.810654 3.571378 3.129170 1.081464 12 H 2.162775 3.405192 4.857145 4.521830 2.112096 13 H 3.480752 4.090196 4.649797 3.842138 1.080179 14 H 3.659175 3.891799 2.123636 1.082934 2.751710 15 H 4.663317 4.005084 1.081057 2.125795 4.861123 16 H 2.134614 1.081455 3.135495 3.578121 2.810646 6 7 8 9 10 6 C 0.000000 7 H 2.162778 0.000000 8 H 3.480753 2.479521 0.000000 9 H 3.660226 3.641557 3.051495 0.000000 10 H 4.665129 5.879068 5.564386 3.099724 0.000000 11 H 2.134617 3.859433 3.848652 3.667264 3.603261 12 H 1.094521 2.369780 4.289314 4.388845 5.351228 13 H 2.127262 4.289327 5.169385 4.724328 4.233862 14 H 3.116002 4.384072 4.723758 2.514060 1.806298 15 H 5.046396 5.346108 4.231884 1.806303 2.524036 16 H 2.799826 3.098005 1.804408 2.804725 4.321565 11 12 13 14 15 11 H 0.000000 12 H 3.098011 0.000000 13 H 1.804421 2.479517 0.000000 14 H 2.799489 3.647692 3.054384 0.000000 15 H 4.314835 5.883520 5.564841 3.099726 0.000000 16 H 2.235509 3.859428 3.848632 3.673576 3.609054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260368 1.9642224 1.4820293 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114545 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288606 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324456 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114548 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 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 0.851816 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859950 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862932 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.852575 0.000000 0.000000 0.000000 14 H 0.000000 0.851812 0.000000 0.000000 15 H 0.000000 0.000000 0.859954 0.000000 16 H 0.000000 0.000000 0.000000 0.845167 Mulliken charges: 1 1 C -0.114545 2 C -0.324436 3 C -0.288554 4 C -0.288606 5 C -0.324456 6 C -0.114548 7 H 0.137067 8 H 0.147423 9 H 0.148184 10 H 0.140050 11 H 0.154862 12 H 0.137068 13 H 0.147425 14 H 0.148188 15 H 0.140046 16 H 0.154833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022180 3 C -0.000325 4 C -0.000368 5 C -0.022170 6 C 0.022520 APT charges: 1 1 C -0.114545 2 C -0.324436 3 C -0.288554 4 C -0.288606 5 C -0.324456 6 C -0.114548 7 H 0.137067 8 H 0.147423 9 H 0.148184 10 H 0.140050 11 H 0.154862 12 H 0.137068 13 H 0.147425 14 H 0.148188 15 H 0.140046 16 H 0.154833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022180 3 C -0.000325 4 C -0.000368 5 C -0.022170 6 C 0.022520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329670838152D+02 E-N=-2.239822597615D+02 KE=-2.079569296561D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.021 52.733 -15.583 0.000 24.006 This type of calculation cannot be archived. Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:20:26 2018.