Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\computaional year 3\exercise 1\cyclohaxene IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 -1.42415 1.16099 0. H -0.89763 0.6038 0.76469 H -1.58889 0.60928 -0.91764 C -3.26125 0.44402 0.76404 H -2.94461 0.81381 1.7343 H -3.14915 -0.62658 0.65541 C -4.14096 1.14992 -0.03068 C -1.42211 2.54276 0.00046 H -0.89382 3.0978 0.76551 H -1.58494 3.09556 -0.91689 C -3.25724 3.26453 0.76393 H -3.14208 4.33478 0.65506 H -2.94222 2.89412 1.7345 C -4.13886 2.56101 -0.03083 H -4.7242 3.07908 -0.79001 H -4.72801 0.6334 -0.7896 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 = 100 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 -1.424149 1.160991 0.000000 2 1 0 -0.897630 0.603805 0.764689 3 1 0 -1.588893 0.609281 -0.917641 4 6 0 -3.261250 0.444016 0.764036 5 1 0 -2.944612 0.813808 1.734297 6 1 0 -3.149151 -0.626579 0.655409 7 6 0 -4.140956 1.149917 -0.030681 8 6 0 -1.422110 2.542765 0.000455 9 1 0 -0.893825 3.097798 0.765505 10 1 0 -1.584942 3.095563 -0.916885 11 6 0 -3.257240 3.264528 0.763931 12 1 0 -3.142076 4.334781 0.655056 13 1 0 -2.942221 2.894119 1.734498 14 6 0 -4.138864 2.561012 -0.030829 15 1 0 -4.724204 3.079083 -0.790010 16 1 0 -4.728014 0.633405 -0.789600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 H 1.083323 1.818821 0.000000 4 C 2.114886 2.369015 2.377420 0.000000 5 H 2.332409 2.274726 2.985395 1.085547 0.000000 6 H 2.569163 2.568099 2.536975 1.081915 1.811229 7 C 2.717003 3.383787 2.755360 1.379766 2.158554 8 C 1.381776 2.149116 2.146876 2.893137 2.883316 9 H 2.149061 2.493996 3.083637 3.556299 3.218835 10 H 2.146882 3.083658 2.486285 3.558961 3.752849 11 C 2.892867 3.556291 3.558286 2.820515 2.654313 12 H 3.667876 4.355426 4.331871 3.894115 3.687954 13 H 2.883879 3.219693 3.753108 2.654540 2.080312 14 C 3.054617 3.868993 3.331372 2.425632 2.755836 15 H 3.897891 4.815263 3.993293 3.390999 3.830215 16 H 3.437636 4.133828 3.141824 2.145006 3.095662 6 7 8 9 10 6 H 0.000000 7 C 2.147169 0.000000 8 C 3.668293 3.055015 0.000000 9 H 4.355410 3.869368 1.082796 0.000000 10 H 4.332805 3.332282 1.083334 1.818814 0.000000 11 C 3.894120 2.425684 2.114602 2.369289 2.377030 12 H 4.961365 3.407544 2.568678 2.568454 2.536006 13 H 3.688166 2.755914 2.332615 2.275161 2.985401 14 C 3.407520 1.411097 2.716995 3.384164 2.755605 15 H 4.278079 2.153704 3.437484 4.134221 3.141868 16 H 2.483630 1.089670 3.898569 4.815869 3.994662 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085560 1.811255 0.000000 14 C 1.379797 2.147156 2.158540 0.000000 15 H 2.145019 2.483570 3.095612 1.089668 0.000000 16 H 3.391083 4.278132 3.830268 2.153718 2.445681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992140 3.8661055 2.4555992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470950433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860210417 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280322 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268512 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850782 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865331 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153841 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.280357 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856133 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268407 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850798 0.000000 0.000000 0.000000 14 C 0.000000 4.153953 0.000000 0.000000 15 H 0.000000 0.000000 0.862493 0.000000 16 H 0.000000 0.000000 0.000000 0.862499 Mulliken charges: 1 1 C -0.280322 2 H 0.137456 3 H 0.143862 4 C -0.268512 5 H 0.149218 6 H 0.134669 7 C -0.153841 8 C -0.280357 9 H 0.137450 10 H 0.143867 11 C -0.268407 12 H 0.134659 13 H 0.149202 14 C -0.153953 15 H 0.137507 16 H 0.137501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000996 4 C 0.015375 7 C -0.016340 8 C 0.000960 11 C 0.015454 14 C -0.016446 APT charges: 1 1 C -0.280322 2 H 0.137456 3 H 0.143862 4 C -0.268512 5 H 0.149218 6 H 0.134669 7 C -0.153841 8 C -0.280357 9 H 0.137450 10 H 0.143867 11 C -0.268407 12 H 0.134659 13 H 0.149202 14 C -0.153953 15 H 0.137507 16 H 0.137501 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000996 4 C 0.015375 7 C -0.016340 8 C 0.000960 11 C 0.015454 14 C -0.016446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0006 Z= 0.1477 Tot= 0.5518 N-N= 1.440470950433D+02 E-N=-2.461441001957D+02 KE=-2.102705035350D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 0.012 60.151 7.646 -0.011 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 0.000006132 0.000040564 -0.000006846 2 1 0.000016160 0.000003190 -0.000007757 3 1 0.000007179 -0.000002971 0.000000375 4 6 -0.000025599 0.000012735 -0.000008632 5 1 -0.000020616 -0.000004322 0.000016046 6 1 -0.000000648 0.000002263 -0.000005804 7 6 0.000026428 -0.000033933 0.000013427 8 6 0.000004179 -0.000049826 -0.000012872 9 1 0.000001301 0.000001197 -0.000003069 10 1 0.000009310 -0.000000389 -0.000000832 11 6 -0.000037780 -0.000013063 -0.000012144 12 1 -0.000001424 -0.000001279 -0.000000856 13 1 -0.000006554 0.000001127 0.000003536 14 6 0.000028131 0.000044024 0.000018413 15 1 -0.000004140 0.000002360 0.000004435 16 1 -0.000002057 -0.000001676 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049826 RMS 0.000016759 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 1.498282 -0.685556 -0.256502 2 1 0 1.998365 -1.252678 0.519033 3 1 0 1.307328 -1.247188 -1.163402 4 6 0 -0.372285 -1.414649 0.518554 5 1 0 -0.025036 -1.036147 1.475276 6 1 0 -0.248113 -2.483590 0.408854 7 6 0 -1.233084 -0.709755 -0.278443 8 6 0 1.500309 0.681616 -0.256048 9 1 0 2.002197 1.246654 0.519850 10 1 0 1.311273 1.244415 -1.162637 11 6 0 -0.368270 1.415588 0.518447 12 1 0 -0.241015 2.484148 0.408493 13 1 0 -0.022655 1.036376 1.475492 14 6 0 -1.230975 0.713026 -0.278592 15 1 0 -1.812717 1.222595 -1.046706 16 1 0 -1.816534 -1.217780 -1.046285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083128 0.000000 3 H 1.083679 1.818833 0.000000 4 C 2.152047 2.376177 2.382880 0.000000 5 H 2.332909 2.248429 2.963504 1.085893 0.000000 6 H 2.593361 2.563971 2.533787 1.081706 1.811659 7 C 2.731561 3.372388 2.743297 1.368596 2.154401 8 C 1.367173 2.142499 2.140284 2.915637 2.876607 9 H 2.142450 2.499335 3.087949 3.566610 3.199015 10 H 2.140291 3.087974 2.491606 3.568108 3.734337 11 C 2.915368 3.566596 3.567439 2.830240 2.654117 12 H 3.676193 4.357856 4.334869 3.902559 3.684719 13 H 2.877169 3.199859 3.734605 2.654335 2.072525 14 C 3.066816 3.863785 3.326906 2.428949 2.754986 15 H 3.902329 4.806543 3.980970 3.388206 3.828592 16 H 3.448916 4.123699 3.126195 2.138535 3.098504 6 7 8 9 10 6 H 0.000000 7 C 2.142203 0.000000 8 C 3.676629 3.067222 0.000000 9 H 4.357859 3.864176 1.083134 0.000000 10 H 4.335815 3.327813 1.083689 1.818831 0.000000 11 C 3.902568 2.428996 2.151777 2.376480 2.382480 12 H 4.967743 3.414250 2.592865 2.564332 2.532782 13 H 3.684930 2.755068 2.333131 2.248887 2.963506 14 C 3.414228 1.422783 2.731557 3.372784 2.743526 15 H 4.278136 2.158745 3.448759 4.124106 3.126216 16 H 2.485890 1.089993 3.903028 4.807174 3.982352 11 12 13 14 15 11 C 0.000000 12 H 1.081713 0.000000 13 H 1.085903 1.811688 0.000000 14 C 1.368622 2.142190 2.154391 0.000000 15 H 2.138545 2.485832 3.098464 1.089992 0.000000 16 H 3.388286 4.278190 3.828652 2.158760 2.440378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834248 3.8274442 2.4373552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258639153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 5.491749 -3.503225 -0.472105 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876408136 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.86D-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=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.50D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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 0.010448337 0.002432446 -0.004166168 2 1 -0.000438697 -0.000016913 0.000050725 3 1 -0.000354334 -0.000023924 0.000290308 4 6 -0.010106115 -0.003778682 0.003813572 5 1 0.000476111 0.000058155 -0.000604659 6 1 -0.000423799 -0.000209641 0.000274753 7 6 0.000167079 -0.002595182 0.000634968 8 6 0.010446091 -0.002469842 -0.004171582 9 1 -0.000452393 0.000022660 0.000055599 10 1 -0.000352773 0.000021892 0.000289832 11 6 -0.010113652 0.003806960 0.003809465 12 1 -0.000423273 0.000211468 0.000279208 13 1 0.000490062 -0.000063240 -0.000616534 14 6 0.000177118 0.002604090 0.000638909 15 1 0.000229302 -0.000161391 -0.000288549 16 1 0.000230934 0.000161144 -0.000289847 ------------------------------------------------------------------- Cartesian Forces: Max 0.010448337 RMS 0.003368564 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 = 0.000023888 at pt 19 Maximum DWI gradient std dev = 0.034049139 at pt 21 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 1.515605 -0.680542 -0.263379 2 1 0 1.991994 -1.254696 0.521543 3 1 0 1.300725 -1.249280 -1.160222 4 6 0 -0.389454 -1.420691 0.524295 5 1 0 -0.015132 -1.034287 1.467186 6 1 0 -0.257467 -2.488314 0.414459 7 6 0 -1.232503 -0.714403 -0.277065 8 6 0 1.517617 0.676532 -0.262942 9 1 0 1.995648 1.248740 0.522414 10 1 0 1.304677 1.246479 -1.159487 11 6 0 -0.385445 1.421687 0.524181 12 1 0 -0.250401 2.488916 0.414187 13 1 0 -0.012529 1.034394 1.467275 14 6 0 -1.230392 0.717688 -0.277207 15 1 0 -1.808989 1.220027 -1.052660 16 1 0 -1.812736 -1.215205 -1.052290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082914 0.000000 3 H 1.083497 1.818301 0.000000 4 C 2.190320 2.387228 2.392422 0.000000 5 H 2.337337 2.229658 2.946349 1.085572 0.000000 6 H 2.621315 2.567754 2.538265 1.081343 1.811395 7 C 2.748351 3.365572 2.735563 1.360791 2.150983 8 C 1.357076 2.137777 2.135629 2.941940 2.875685 9 H 2.137765 2.503439 3.091001 3.579746 3.185600 10 H 2.135629 3.090978 2.495763 3.580363 3.720645 11 C 2.941701 3.579839 3.579727 2.842381 2.656727 12 H 3.690980 4.365145 4.342680 3.913628 3.684714 13 H 2.875997 3.186291 3.720691 2.656827 2.068683 14 C 3.081515 3.861615 3.324941 2.433567 2.754847 15 H 3.909994 4.801025 3.972325 3.387515 3.827463 16 H 3.462095 4.117582 3.115518 2.133911 3.100301 6 7 8 9 10 6 H 0.000000 7 C 2.139080 0.000000 8 C 3.691348 3.081892 0.000000 9 H 4.365061 3.861872 1.082922 0.000000 10 H 4.343533 3.325809 1.083501 1.818306 0.000000 11 C 3.913633 2.433594 2.190083 2.387366 2.392059 12 H 4.977235 3.421053 2.620902 2.567973 2.537393 13 H 3.684819 2.754878 2.337319 2.229682 2.946165 14 C 3.421028 1.432092 2.748354 3.365820 2.735802 15 H 4.279188 2.162383 3.461986 4.117881 3.115610 16 H 2.488176 1.090159 3.910626 4.801511 3.973618 11 12 13 14 15 11 C 0.000000 12 H 1.081348 0.000000 13 H 1.085582 1.811411 0.000000 14 C 1.360799 2.139079 2.150980 0.000000 15 H 2.133910 2.488155 3.100290 1.090158 0.000000 16 H 3.387568 4.279247 3.827486 2.162395 2.435235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606861 3.7812401 2.4149592 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312579933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000352 -0.000001 -0.000118 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) = 0.109541866128 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.76D-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 0.016028760 0.003352184 -0.006365817 2 1 -0.000432589 -0.000088502 0.000081079 3 1 -0.000378080 -0.000084974 0.000284892 4 6 -0.015329756 -0.005868234 0.005794368 5 1 0.000630818 0.000049295 -0.000716462 6 1 -0.000833319 -0.000401639 0.000504408 7 6 0.000034679 -0.003468233 0.000850632 8 6 0.016023359 -0.003401828 -0.006369582 9 1 -0.000433509 0.000088732 0.000079250 10 1 -0.000379597 0.000085376 0.000284496 11 6 -0.015321372 0.005913933 0.005796590 12 1 -0.000833297 0.000404310 0.000505856 13 1 0.000632328 -0.000051709 -0.000720486 14 6 0.000036843 0.003471726 0.000852838 15 1 0.000276137 -0.000219168 -0.000430462 16 1 0.000278595 0.000218731 -0.000431602 ------------------------------------------------------------------- Cartesian Forces: Max 0.016028760 RMS 0.005113276 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 = 0.000017214 at pt 45 Maximum DWI gradient std dev = 0.020750604 at pt 25 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 1.533330 -0.676743 -0.270399 2 1 0 1.988170 -1.256499 0.522903 3 1 0 1.296729 -1.251064 -1.157971 4 6 0 -0.406420 -1.427152 0.530534 5 1 0 -0.007318 -1.033674 1.459945 6 1 0 -0.269753 -2.493924 0.421533 7 6 0 -1.232487 -0.718181 -0.276102 8 6 0 1.535336 0.672680 -0.269966 9 1 0 1.991833 1.250551 0.523763 10 1 0 1.300664 1.248268 -1.157236 11 6 0 -0.402402 1.428198 0.530420 12 1 0 -0.262680 2.494563 0.421271 13 1 0 -0.004695 1.033746 1.460021 14 6 0 -1.230372 0.721469 -0.276241 15 1 0 -1.805980 1.217449 -1.058256 16 1 0 -1.809703 -1.212634 -1.057899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082739 0.000000 3 H 1.083333 1.817541 0.000000 4 C 2.228730 2.400675 2.404740 0.000000 5 H 2.344160 2.215777 2.932794 1.085317 0.000000 6 H 2.651797 2.576764 2.548215 1.081000 1.810940 7 C 2.766133 3.361669 2.731042 1.354875 2.148123 8 C 1.349424 2.134345 2.132200 2.969934 2.878197 9 H 2.134334 2.507053 3.093457 3.594685 3.176590 10 H 2.132201 3.093443 2.499335 3.594520 3.710487 11 C 2.969705 3.594787 3.593906 2.855353 2.661001 12 H 3.709615 4.375743 4.353790 3.925870 3.686803 13 H 2.878480 3.177251 3.710518 2.661081 2.067423 14 C 3.097270 3.861347 3.324842 2.438515 2.755129 15 H 3.919143 4.797506 3.966146 3.387763 3.826759 16 H 3.476091 4.113964 3.108282 2.130338 3.101638 6 7 8 9 10 6 H 0.000000 7 C 2.137010 0.000000 8 C 3.709973 3.097640 0.000000 9 H 4.375651 3.861596 1.082742 0.000000 10 H 4.354621 3.325683 1.083338 1.817547 0.000000 11 C 3.925875 2.438537 2.228510 2.400826 2.404369 12 H 4.988493 3.427620 2.651402 2.576994 2.547348 13 H 3.686892 2.755148 2.344124 2.215785 2.932578 14 C 3.427599 1.439652 2.766145 3.361925 2.731265 15 H 4.280662 2.165023 3.475999 4.114276 3.108373 16 H 2.490355 1.090353 3.919762 4.797980 3.967403 11 12 13 14 15 11 C 0.000000 12 H 1.081004 0.000000 13 H 1.085320 1.810951 0.000000 14 C 1.354881 2.137010 2.148117 0.000000 15 H 2.130338 2.490340 3.101628 1.090352 0.000000 16 H 3.387808 4.280716 3.826774 2.165033 2.430086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353026 3.7315957 2.3907704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974938244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.106578194826 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=5.88D-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 0.018584191 0.002815747 -0.007355577 2 1 -0.000204259 -0.000098756 -0.000002339 3 1 -0.000177600 -0.000094536 0.000199371 4 6 -0.017292882 -0.006977885 0.006930620 5 1 0.000502192 -0.000058264 -0.000662389 6 1 -0.001226701 -0.000537239 0.000696997 7 6 -0.000420492 -0.003229356 0.000642780 8 6 0.018581286 -0.002872522 -0.007359558 9 1 -0.000203581 0.000099349 -0.000002964 10 1 -0.000179046 0.000094326 0.000199590 11 6 -0.017283648 0.007029427 0.006930857 12 1 -0.001225828 0.000540911 0.000697776 13 1 0.000504124 0.000055728 -0.000663500 14 6 -0.000418179 0.003233539 0.000645504 15 1 0.000229214 -0.000234719 -0.000448095 16 1 0.000231210 0.000234249 -0.000449073 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584191 RMS 0.005837964 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 = 0.000010743 at pt 45 Maximum DWI gradient std dev = 0.011150432 at pt 47 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 1.551325 -0.674035 -0.277503 2 1 0 1.987509 -1.258029 0.522866 3 1 0 1.295779 -1.252565 -1.156825 4 6 0 -0.423123 -1.433870 0.537136 5 1 0 -0.002207 -1.034577 1.454040 6 1 0 -0.285261 -2.500353 0.430014 7 6 0 -1.232953 -0.721173 -0.275487 8 6 0 1.553328 0.669917 -0.277073 9 1 0 1.991183 1.252081 0.523718 10 1 0 1.299698 1.249765 -1.156088 11 6 0 -0.419096 1.434966 0.537022 12 1 0 -0.278176 2.501038 0.429758 13 1 0 0.000435 1.034624 1.454108 14 6 0 -1.230836 0.724465 -0.275624 15 1 0 -1.803879 1.214957 -1.063262 16 1 0 -1.807581 -1.210146 -1.062915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082540 0.000000 3 H 1.083148 1.816558 0.000000 4 C 2.267031 2.417078 2.420124 0.000000 5 H 2.354080 2.208163 2.923851 1.085043 0.000000 6 H 2.684970 2.591809 2.564122 1.080679 1.810317 7 C 2.784678 3.361094 2.730132 1.350599 2.145746 8 C 1.343954 2.131992 2.129843 2.999203 2.884744 9 H 2.131984 2.510113 3.095329 3.611563 3.172997 10 H 2.129844 3.095318 2.502333 3.610681 3.704854 11 C 2.998983 3.611671 3.610088 2.868839 2.667089 12 H 3.732075 4.390054 4.368537 3.939040 3.691326 13 H 2.885005 3.173630 3.704878 2.667152 2.069203 14 C 3.113877 3.863368 3.327002 2.443643 2.755993 15 H 3.929772 4.796466 3.962991 3.388812 3.826648 16 H 3.490923 4.113356 3.105070 2.127661 3.102461 6 7 8 9 10 6 H 0.000000 7 C 2.135728 0.000000 8 C 3.732425 3.114241 0.000000 9 H 4.389959 3.863614 1.082542 0.000000 10 H 4.369347 3.327819 1.083152 1.816564 0.000000 11 C 3.939048 2.443659 2.266828 2.417244 2.419747 12 H 5.001396 3.433892 2.684589 2.592048 2.563256 13 H 3.691402 2.756006 2.354034 2.208165 2.923609 14 C 3.433874 1.445640 2.784699 3.361359 2.730341 15 H 4.282476 2.166828 3.490846 4.113682 3.105161 16 H 2.492174 1.090566 3.930381 4.796934 3.964219 11 12 13 14 15 11 C 0.000000 12 H 1.080682 0.000000 13 H 1.085046 1.810327 0.000000 14 C 1.350603 2.135729 2.145740 0.000000 15 H 2.127660 2.492164 3.102454 1.090566 0.000000 16 H 3.388850 4.282527 3.826658 2.166837 2.425106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079433 3.6790868 2.3651152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271562098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.103395624661 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019259017 0.002059039 -0.007594283 2 1 0.000077935 -0.000093636 -0.000105425 3 1 0.000078717 -0.000087665 0.000087788 4 6 -0.017523505 -0.007261423 0.007299153 5 1 0.000292020 -0.000182298 -0.000527367 6 1 -0.001539112 -0.000613471 0.000827741 7 6 -0.000807573 -0.002651708 0.000420734 8 6 0.019258525 -0.002116940 -0.007597158 9 1 0.000079068 0.000093314 -0.000106112 10 1 0.000077401 0.000086895 0.000088139 11 6 -0.017512891 0.007313388 0.007299872 12 1 -0.001537858 0.000617986 0.000828149 13 1 0.000293583 0.000180739 -0.000528110 14 6 -0.000806475 0.002656103 0.000423418 15 1 0.000154698 -0.000227909 -0.000407862 16 1 0.000156450 0.000227586 -0.000408677 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259017 RMS 0.005979913 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007654317 at pt 47 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 1.569435 -0.672117 -0.284622 2 1 0 1.989840 -1.259328 0.521543 3 1 0 1.297699 -1.253819 -1.156741 4 6 0 -0.439551 -1.440625 0.543901 5 1 0 0.000394 -1.036906 1.449532 6 1 0 -0.303772 -2.507375 0.439655 7 6 0 -1.233770 -0.723531 -0.275092 8 6 0 1.571437 0.667944 -0.284195 9 1 0 1.993528 1.253372 0.522388 10 1 0 1.301606 1.251009 -1.156000 11 6 0 -0.435514 1.441769 0.543788 12 1 0 -0.296672 2.508113 0.439403 13 1 0 0.003052 1.036938 1.449594 14 6 0 -1.231652 0.726826 -0.275227 15 1 0 -1.802604 1.212562 -1.067640 16 1 0 -1.806288 -1.207754 -1.067302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082339 0.000000 3 H 1.082963 1.815413 0.000000 4 C 2.305011 2.436248 2.438261 0.000000 5 H 2.366907 2.206474 2.919368 1.084762 0.000000 6 H 2.720598 2.612467 2.585458 1.080397 1.809598 7 C 2.803692 3.363535 2.732553 1.347501 2.143757 8 C 1.340063 2.130411 2.128249 3.029171 2.894909 9 H 2.130405 2.512702 3.096717 3.630145 3.174516 10 H 2.128249 3.096709 2.504831 3.628523 3.703580 11 C 3.028959 3.630256 3.627950 2.882397 2.674737 12 H 3.757716 4.407777 4.386551 3.952704 3.698077 13 H 2.895155 3.175128 3.703600 2.674789 2.073846 14 C 3.131009 3.867513 3.331312 2.448722 2.757442 15 H 3.941545 4.797747 3.962683 3.390337 3.827149 16 H 3.506423 4.115541 3.105617 2.125600 3.102860 6 7 8 9 10 6 H 0.000000 7 C 2.134914 0.000000 8 C 3.758061 3.131369 0.000000 9 H 4.407681 3.867760 1.082341 0.000000 10 H 4.387345 3.332106 1.082967 1.815419 0.000000 11 C 3.952713 2.448735 2.304824 2.436431 2.437879 12 H 5.015493 3.439793 2.720229 2.612715 2.584592 13 H 3.698144 2.757448 2.366856 2.206479 2.919107 14 C 3.439778 1.450358 2.803722 3.363812 2.732750 15 H 4.284433 2.167985 3.506359 4.115881 3.105706 16 H 2.493489 1.090800 3.942148 4.798214 3.963885 11 12 13 14 15 11 C 0.000000 12 H 1.080399 0.000000 13 H 1.084764 1.809607 0.000000 14 C 1.347503 2.134916 2.143752 0.000000 15 H 2.125599 2.493484 3.102855 1.090800 0.000000 16 H 3.390370 4.284480 3.827155 2.167992 2.420319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797867 3.6247946 2.3385853 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301746683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.100215526731 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-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=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018867991 0.001419045 -0.007404294 2 1 0.000331035 -0.000082409 -0.000196720 3 1 0.000310170 -0.000074936 -0.000014866 4 6 -0.016871292 -0.007017821 0.007168741 5 1 0.000086393 -0.000289844 -0.000377194 6 1 -0.001751408 -0.000636460 0.000895618 7 6 -0.001063166 -0.002055108 0.000274248 8 6 0.018868915 -0.001475231 -0.007406405 9 1 0.000332290 0.000081343 -0.000197320 10 1 0.000309076 0.000073640 -0.000014467 11 6 -0.016860418 0.007067660 0.007169594 12 1 -0.001750020 0.000641573 0.000895803 13 1 0.000087843 0.000289102 -0.000377674 14 6 -0.001063156 0.002059598 0.000276875 15 1 0.000082104 -0.000211597 -0.000345619 16 1 0.000083644 0.000211445 -0.000346319 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868915 RMS 0.005805114 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= -0.0001479699 Current lowest Hessian eigenvalue = 0.0000209254 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005489936 at pt 47 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30592 # 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 1.587566 -0.670746 -0.291711 2 1 0 1.994842 -1.260437 0.519108 3 1 0 1.302150 -1.254866 -1.157606 4 6 0 -0.455715 -1.447264 0.550692 5 1 0 0.000809 -1.040495 1.446350 6 1 0 -0.324923 -2.514756 0.450169 7 6 0 -1.234844 -0.725388 -0.274817 8 6 0 1.589569 0.666520 -0.291285 9 1 0 1.998546 1.254465 0.519946 10 1 0 1.306045 1.252040 -1.156861 11 6 0 -0.451668 1.448456 0.550580 12 1 0 -0.317807 2.515556 0.449918 13 1 0 0.003483 1.040521 1.446409 14 6 0 -1.232726 0.728688 -0.274948 15 1 0 -1.802045 1.210261 -1.071413 16 1 0 -1.805712 -1.205454 -1.071082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082144 0.000000 3 H 1.082789 1.814173 0.000000 4 C 2.342567 2.457872 2.458737 0.000000 5 H 2.382303 2.210050 2.918909 1.084472 0.000000 6 H 2.758328 2.638064 2.611442 1.080162 1.808846 7 C 2.822989 3.368600 2.737883 1.345218 2.142089 8 C 1.337268 2.129354 2.127168 3.059444 2.908168 9 H 2.129349 2.514904 3.097723 3.650162 3.180569 10 H 2.127168 3.097717 2.506909 3.647708 3.706220 11 C 3.059240 3.650274 3.647153 2.895722 2.683657 12 H 3.785893 4.428460 4.407321 3.966499 3.706736 13 H 2.908404 3.181163 3.706241 2.683700 2.081018 14 C 3.148451 3.873543 3.337539 2.453608 2.759436 15 H 3.954187 4.801090 3.964884 3.392089 3.828227 16 H 3.522453 4.120187 3.109459 2.123939 3.102934 6 7 8 9 10 6 H 0.000000 7 C 2.134338 0.000000 8 C 3.786232 3.148807 0.000000 9 H 4.428363 3.873793 1.082145 0.000000 10 H 4.408101 3.338314 1.082792 1.814178 0.000000 11 C 3.966509 2.453617 2.342394 2.458072 2.458351 12 H 5.030317 3.445274 2.757971 2.638323 2.610576 13 H 3.706796 2.759439 2.382252 2.210063 2.918633 14 C 3.445262 1.454077 2.823027 3.368889 2.738070 15 H 4.286357 2.168645 3.522400 4.120542 3.109546 16 H 2.494236 1.091052 3.954783 4.801557 3.966065 11 12 13 14 15 11 C 0.000000 12 H 1.080164 0.000000 13 H 1.084474 1.808853 0.000000 14 C 1.345219 2.134340 2.142084 0.000000 15 H 2.123939 2.494235 3.102930 1.091051 0.000000 16 H 3.392117 4.286399 3.828231 2.168651 2.415718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516994 3.5695428 2.3116181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151124882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.971553389099E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017906702 0.000958463 -0.006984156 2 1 0.000524262 -0.000070113 -0.000262813 3 1 0.000484728 -0.000061446 -0.000095301 4 6 -0.015794283 -0.006481983 0.006752032 5 1 -0.000078934 -0.000367220 -0.000242092 6 1 -0.001864446 -0.000618339 0.000909487 7 6 -0.001208793 -0.001547608 0.000203697 8 6 0.017908236 -0.001011417 -0.006985697 9 1 0.000525479 0.000068489 -0.000263311 10 1 0.000483854 0.000059763 -0.000094904 11 6 -0.015783795 0.006528465 0.006752870 12 1 -0.001863085 0.000623779 0.000909540 13 1 -0.000077538 0.000367115 -0.000242407 14 6 -0.001209562 0.001552053 0.000206227 15 1 0.000022911 -0.000192187 -0.000281280 16 1 0.000024266 0.000192184 -0.000281892 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908236 RMS 0.005466379 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004117388 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 = 1.56717 # 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 1.605679 -0.669750 -0.298744 2 1 0 2.002140 -1.261390 0.515760 3 1 0 1.308725 -1.255742 -1.159280 4 6 0 -0.471643 -1.453690 0.557426 5 1 0 -0.000599 -1.045139 1.444352 6 1 0 -0.348271 -2.522280 0.461271 7 6 0 -1.236120 -0.726854 -0.274589 8 6 0 1.607683 0.665471 -0.298320 9 1 0 2.005858 1.255396 0.516592 10 1 0 1.312611 1.252895 -1.158531 11 6 0 -0.467585 1.454929 0.557314 12 1 0 -0.341138 2.523148 0.461020 13 1 0 0.002092 1.045164 1.444408 14 6 0 -1.234003 0.730159 -0.274718 15 1 0 -1.802082 1.208041 -1.074646 16 1 0 -1.805733 -1.203233 -1.074322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081959 0.000000 3 H 1.082632 1.812902 0.000000 4 C 2.379675 2.481596 2.481123 0.000000 5 H 2.399881 2.218111 2.921915 1.084175 0.000000 6 H 2.797751 2.667817 2.641201 1.079977 1.808113 7 C 2.842474 3.375901 2.745658 1.343490 2.140695 8 C 1.335222 2.128642 2.126426 3.089780 2.923981 9 H 2.128638 2.516789 3.098444 3.671352 3.190466 10 H 2.126426 3.098440 2.508640 3.667925 3.712207 11 C 3.089582 3.671466 3.667385 2.908622 2.693557 12 H 3.816011 4.451594 4.430286 3.980147 3.716932 13 H 2.924209 3.191046 3.712231 2.693592 2.090305 14 C 3.166088 3.881204 3.345402 2.458222 2.761914 15 H 3.967487 4.806203 3.969195 3.393898 3.829819 16 H 3.538906 4.126941 3.116060 2.122529 3.102777 6 7 8 9 10 6 H 0.000000 7 C 2.133851 0.000000 8 C 3.816345 3.166440 0.000000 9 H 4.451497 3.881456 1.081959 0.000000 10 H 4.431054 3.346160 1.082634 1.812907 0.000000 11 C 3.980157 2.458228 2.379515 2.481813 2.480734 12 H 5.045434 3.450308 2.797404 2.668085 2.640336 13 H 3.716985 2.761914 2.399832 2.218135 2.921627 14 C 3.450299 1.457014 2.842520 3.376203 2.745837 15 H 4.288112 2.168922 3.538864 4.127310 3.116145 16 H 2.494420 1.091316 3.968078 4.806672 3.970356 11 12 13 14 15 11 C 0.000000 12 H 1.079979 0.000000 13 H 1.084176 1.808120 0.000000 14 C 1.343491 2.133853 2.140691 0.000000 15 H 2.122529 2.494420 3.102774 1.091315 0.000000 16 H 3.393921 4.288150 3.829821 2.168927 2.411277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242591 3.5139048 2.2845086 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886224323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942770837663E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 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 0.016665795 0.000644968 -0.006451746 2 1 0.000654697 -0.000058424 -0.000302632 3 1 0.000598533 -0.000049060 -0.000151326 4 6 -0.014533274 -0.005813135 0.006195571 5 1 -0.000197702 -0.000412847 -0.000133016 6 1 -0.001890554 -0.000571999 0.000882298 7 6 -0.001284150 -0.001146583 0.000184303 8 6 0.016667440 -0.000693977 -0.006452847 9 1 0.000655804 0.000056431 -0.000303030 10 1 0.000597844 0.000047142 -0.000150955 11 6 -0.014523541 0.005855743 0.006196316 12 1 -0.001889315 0.000577531 0.000882274 13 1 -0.000196351 0.000413195 -0.000133223 14 6 -0.001285391 0.001150906 0.000186692 15 1 -0.000020513 -0.000172529 -0.000224069 16 1 -0.000019323 0.000172639 -0.000224609 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667440 RMS 0.005050837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251447 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82845 # 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 1.623765 -0.669011 -0.305709 2 1 0 2.011383 -1.262213 0.511683 3 1 0 1.317036 -1.256477 -1.161624 4 6 0 -0.487362 -1.459851 0.564059 5 1 0 -0.003504 -1.050624 1.443376 6 1 0 -0.373352 -2.529763 0.472707 7 6 0 -1.237574 -0.728015 -0.274363 8 6 0 1.625771 0.664678 -0.305287 9 1 0 2.015115 1.256190 0.512510 10 1 0 1.320913 1.253604 -1.160870 11 6 0 -0.483294 1.461135 0.563948 12 1 0 -0.366203 2.530704 0.472455 13 1 0 -0.000796 1.050655 1.443430 14 6 0 -1.235459 0.731324 -0.274490 15 1 0 -1.802601 1.205890 -1.077422 16 1 0 -1.806238 -1.201079 -1.077105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081789 0.000000 3 H 1.082492 1.811658 0.000000 4 C 2.416357 2.507096 2.505034 0.000000 5 H 2.419284 2.229931 2.927836 1.083874 0.000000 6 H 2.838451 2.700955 2.673893 1.079840 1.807440 7 C 2.862120 3.385108 2.755456 1.342146 2.139540 8 C 1.333691 2.128156 2.125904 3.120051 2.941873 9 H 2.128153 2.518407 3.098957 3.693498 3.203549 10 H 2.125904 3.098954 2.510084 3.688912 3.720973 11 C 3.119860 3.693612 3.688387 2.920989 2.704168 12 H 3.847556 4.476681 4.454912 3.993444 3.728289 13 H 2.942097 3.204118 3.721000 2.704197 2.101280 14 C 3.183878 3.890275 3.354637 2.462531 2.764799 15 H 3.981304 4.812823 3.975233 3.395657 3.831843 16 H 3.555710 4.135482 3.124908 2.121277 3.102469 6 7 8 9 10 6 H 0.000000 7 C 2.133375 0.000000 8 C 3.847885 3.184226 0.000000 9 H 4.476583 3.890530 1.081788 0.000000 10 H 4.455667 3.355379 1.082494 1.811663 0.000000 11 C 3.993454 2.462536 2.416209 2.507328 2.504642 12 H 5.060471 3.454891 2.838114 2.701234 2.673031 13 H 3.728337 2.764797 2.419237 2.229967 2.927538 14 C 3.454883 1.459340 2.862172 3.385422 2.755628 15 H 4.289610 2.168904 3.555677 4.135864 3.124994 16 H 2.494089 1.091587 3.981889 4.813293 3.976376 11 12 13 14 15 11 C 0.000000 12 H 1.079841 0.000000 13 H 1.083875 1.807445 0.000000 14 C 1.342146 2.133377 2.139536 0.000000 15 H 2.121278 2.494091 3.102466 1.091587 0.000000 16 H 3.395677 4.289644 3.831844 2.168908 2.406972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978177 3.4582421 2.2574364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554506629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916119483453E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-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 0.015311862 0.000434652 -0.005875455 2 1 0.000731264 -0.000047756 -0.000320485 3 1 0.000660173 -0.000038342 -0.000185745 4 6 -0.013216299 -0.005106699 0.005588010 5 1 -0.000276276 -0.000430564 -0.000050454 6 1 -0.001846627 -0.000508792 0.000826924 7 6 -0.001320764 -0.000840805 0.000193492 8 6 0.015313369 -0.000479471 -0.005876211 9 1 0.000732232 0.000045554 -0.000320789 10 1 0.000659628 0.000036319 -0.000185411 11 6 -0.013207513 0.005145325 0.005588621 12 1 -0.001845565 0.000514182 0.000826867 13 1 -0.000274978 0.000431220 -0.000050597 14 6 -0.001322220 0.000844991 0.000195706 15 1 -0.000049664 -0.000153683 -0.000176998 16 1 -0.000048622 0.000153869 -0.000177474 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313369 RMS 0.004607750 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726787 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08975 # 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 1.641842 -0.668452 -0.312605 2 1 0 2.022276 -1.262922 0.507033 3 1 0 1.326749 -1.257093 -1.164510 4 6 0 -0.502904 -1.465716 0.570572 5 1 0 -0.007654 -1.056747 1.443271 6 1 0 -0.399712 -2.537049 0.484263 7 6 0 -1.239209 -0.728935 -0.274108 8 6 0 1.643849 0.664066 -0.312183 9 1 0 2.026022 1.256866 0.507856 10 1 0 1.330619 1.254191 -1.163751 11 6 0 -0.498825 1.467046 0.570462 12 1 0 -0.392548 2.538067 0.484011 13 1 0 -0.004927 1.056789 1.443323 14 6 0 -1.237095 0.732250 -0.274232 15 1 0 -1.803505 1.203798 -1.079830 16 1 0 -1.807128 -1.198984 -1.079520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081634 0.000000 3 H 1.082370 1.810483 0.000000 4 C 2.452665 2.534106 2.530150 0.000000 5 H 2.440227 2.244920 2.936203 1.083574 0.000000 6 H 2.880034 2.736777 2.708765 1.079746 1.806848 7 C 2.881943 3.395969 2.766930 1.341072 2.138592 8 C 1.332520 2.127817 2.125528 3.150203 2.961466 9 H 2.127815 2.519790 3.099319 3.716429 3.219261 10 H 2.125527 3.099317 2.511287 3.710469 3.732020 11 C 3.150018 3.716544 3.709957 2.932765 2.715249 12 H 3.880090 4.503268 4.480719 4.006239 3.740456 13 H 2.961686 3.219821 3.732051 2.715273 2.113537 14 C 3.201830 3.900588 3.365022 2.466533 2.768005 15 H 3.995544 4.820731 3.982668 3.397307 3.834212 16 H 3.572816 4.145549 3.135567 2.120130 3.102066 6 7 8 9 10 6 H 0.000000 7 C 2.132876 0.000000 8 C 3.880414 3.202175 0.000000 9 H 4.503169 3.900847 1.081633 0.000000 10 H 4.481462 3.365750 1.082372 1.810487 0.000000 11 C 4.006249 2.466536 2.452528 2.534353 2.529757 12 H 5.075121 3.459029 2.879707 2.737065 2.707907 13 H 3.740498 2.768001 2.440184 2.244969 2.935897 14 C 3.459023 1.461187 2.882001 3.396294 2.767097 15 H 4.290800 2.168658 3.572792 4.145943 3.135653 16 H 2.493322 1.091864 3.996124 4.821203 3.983795 11 12 13 14 15 11 C 0.000000 12 H 1.079747 0.000000 13 H 1.083575 1.806852 0.000000 14 C 1.341073 2.132878 2.138588 0.000000 15 H 2.120130 2.493326 3.102064 1.091864 0.000000 16 H 3.397325 4.290829 3.834211 2.168661 2.402785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725786 3.4027626 2.2305012 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6188245570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891731301191E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.40D-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 0.013939050 0.000293148 -0.005294358 2 1 0.000766047 -0.000038218 -0.000321954 3 1 0.000681723 -0.000029386 -0.000202980 4 6 -0.011911722 -0.004414798 0.004978769 5 1 -0.000324457 -0.000425925 0.000009585 6 1 -0.001750072 -0.000437695 0.000754225 7 6 -0.001338712 -0.000612504 0.000215961 8 6 0.013940319 -0.000333781 -0.005294833 9 1 0.000766867 0.000035926 -0.000322184 10 1 0.000681289 0.000027354 -0.000202681 11 6 -0.011903963 0.004449513 0.004979253 12 1 -0.001749207 0.000442804 0.000754157 13 1 -0.000323229 0.000426774 0.000009482 14 6 -0.001340220 0.000616562 0.000217958 15 1 -0.000067310 -0.000135925 -0.000139991 16 1 -0.000066404 0.000136153 -0.000140409 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940319 RMS 0.004164577 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442249 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35105 # 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 1.659937 -0.668021 -0.319431 2 1 0 2.034594 -1.263526 0.501931 3 1 0 1.337597 -1.257610 -1.167830 4 6 0 -0.518294 -1.471270 0.576957 5 1 0 -0.012878 -1.063318 1.443918 6 1 0 -0.426920 -2.544018 0.495765 7 6 0 -1.241041 -0.729667 -0.273802 8 6 0 1.661945 0.663583 -0.319010 9 1 0 2.038352 1.257433 0.502750 10 1 0 1.341462 1.254676 -1.167067 11 6 0 -0.514206 1.472645 0.576847 12 1 0 -0.419742 2.545115 0.495511 13 1 0 -0.010132 1.063374 1.443969 14 6 0 -1.238929 0.732987 -0.273924 15 1 0 -1.804713 1.201761 -1.081953 16 1 0 -1.808322 -1.196944 -1.081649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081495 0.000000 3 H 1.082265 1.809403 0.000000 4 C 2.488656 2.562425 2.556220 0.000000 5 H 2.462513 2.262646 2.946652 1.083278 0.000000 6 H 2.922136 2.774662 2.745161 1.079689 1.806349 7 C 2.901991 3.408307 2.779817 1.340198 2.137819 8 C 1.331606 2.127572 2.125248 3.180220 2.982472 9 H 2.127571 2.520963 3.099571 3.740022 3.237164 10 H 2.125248 3.099570 2.512290 3.732438 3.744940 11 C 3.180041 3.740137 3.731938 2.943918 2.726582 12 H 3.913238 4.530955 4.507289 4.018419 3.753105 13 H 2.982691 3.237717 3.744975 2.726602 2.126694 14 C 3.219987 3.912029 3.376393 2.470235 2.771442 15 H 4.010153 4.829763 3.991240 3.398816 3.836832 16 H 3.590203 4.156942 3.147684 2.119057 3.101607 6 7 8 9 10 6 H 0.000000 7 C 2.132345 0.000000 8 C 3.913556 3.220329 0.000000 9 H 4.530855 3.912290 1.081494 0.000000 10 H 4.508022 3.377108 1.082267 1.809407 0.000000 11 C 4.018429 2.470237 2.488528 2.562685 2.555826 12 H 5.089137 3.462740 2.921819 2.774959 2.744309 13 H 3.753142 2.771438 2.462473 2.262707 2.946339 14 C 3.462736 1.462655 2.902055 3.408642 2.779979 15 H 4.291663 2.168236 3.590186 4.157347 3.147771 16 H 2.492211 1.092141 4.010727 4.830237 3.992352 11 12 13 14 15 11 C 0.000000 12 H 1.079690 0.000000 13 H 1.083279 1.806352 0.000000 14 C 1.340198 2.132347 2.137815 0.000000 15 H 2.119058 2.492215 3.101605 1.092141 0.000000 16 H 3.398831 4.291689 3.836831 2.168239 2.398708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486585 3.3475708 2.2037518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2808710763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869628039139E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012599807 0.000197073 -0.004730347 2 1 0.000770282 -0.000029877 -0.000312183 3 1 0.000674630 -0.000022101 -0.000207366 4 6 -0.010655684 -0.003763088 0.004393851 5 1 -0.000351295 -0.000404538 0.000052151 6 1 -0.001616783 -0.000365388 0.000672556 7 6 -0.001349279 -0.000444452 0.000242285 8 6 0.012600821 -0.000233672 -0.004730593 9 1 0.000770959 0.000027584 -0.000312349 10 1 0.000674282 0.000020127 -0.000207104 11 6 -0.010648991 0.003794045 0.004394193 12 1 -0.001616116 0.000370114 0.000672488 13 1 -0.000350147 0.000405495 0.000052085 14 6 -0.001350715 0.000448430 0.000244063 15 1 -0.000076275 -0.000119223 -0.000111682 16 1 -0.000075495 0.000119471 -0.000112048 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600821 RMS 0.003736329 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326929 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61235 # 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 1.678084 -0.667686 -0.326193 2 1 0 2.048171 -1.264035 0.496467 3 1 0 1.349376 -1.258044 -1.171492 4 6 0 -0.533553 -1.476498 0.583213 5 1 0 -0.019078 -1.070160 1.445232 6 1 0 -0.454568 -2.550571 0.507067 7 6 0 -1.243101 -0.730248 -0.273431 8 6 0 1.680093 0.663195 -0.325772 9 1 0 2.051939 1.257902 0.497283 10 1 0 1.353235 1.255076 -1.170725 11 6 0 -0.529455 1.477917 0.583104 12 1 0 -0.447378 2.551749 0.506812 13 1 0 -0.016312 1.070233 1.445282 14 6 0 -1.240991 0.733574 -0.273550 15 1 0 -1.806158 1.199782 -1.083865 16 1 0 -1.809754 -1.194960 -1.083568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081372 0.000000 3 H 1.082175 1.808435 0.000000 4 C 2.524388 2.591903 2.583047 0.000000 5 H 2.486019 2.282818 2.958920 1.082992 0.000000 6 H 2.964420 2.814070 2.782517 1.079662 1.805941 7 C 2.922331 3.422008 2.793925 1.339473 2.137189 8 C 1.330882 2.127387 2.125036 3.210104 3.004689 9 H 2.127385 2.521940 3.099740 3.764186 3.256930 10 H 2.125035 3.099740 2.513124 3.754699 3.759414 11 C 3.209932 3.764302 3.754211 2.954418 2.737964 12 H 3.946675 4.559394 4.534264 4.029893 3.765939 13 H 3.004907 3.257476 3.759453 2.737981 2.140395 14 C 3.238410 3.924533 3.388635 2.473648 2.775022 15 H 4.025102 4.839803 4.000748 3.400169 3.839613 16 H 3.607859 4.169516 3.160983 2.118045 3.101117 6 7 8 9 10 6 H 0.000000 7 C 2.131792 0.000000 8 C 3.946986 3.238748 0.000000 9 H 4.559292 3.924797 1.081372 0.000000 10 H 4.534985 3.389337 1.082176 1.808437 0.000000 11 C 4.029902 2.473649 2.524269 2.592175 2.582653 12 H 5.102325 3.466044 2.964113 2.814377 2.781671 13 H 3.765972 2.775017 2.485982 2.282890 2.958601 14 C 3.466041 1.463824 2.922399 3.422352 2.794082 15 H 4.292203 2.167684 3.607850 4.169931 3.161070 16 H 2.490850 1.092416 4.025671 4.840279 4.001846 11 12 13 14 15 11 C 0.000000 12 H 1.079663 0.000000 13 H 1.082993 1.805944 0.000000 14 C 1.339473 2.131794 2.137186 0.000000 15 H 2.118046 2.490854 3.101116 1.092416 0.000000 16 H 3.400181 4.292226 3.839611 2.167686 2.394744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261299 3.2927065 2.1772072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9429719125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849761598424E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011322767 0.000131239 -0.004195297 2 1 0.000753015 -0.000022776 -0.000295221 3 1 0.000648170 -0.000016326 -0.000202614 4 6 -0.009466907 -0.003162447 0.003846108 5 1 -0.000363611 -0.000371303 0.000081819 6 1 -0.001460413 -0.000296513 0.000587991 7 6 -0.001357705 -0.000322018 0.000266917 8 6 0.011323547 -0.000164024 -0.004195365 9 1 0.000753561 0.000020542 -0.000295335 10 1 0.000647890 0.000014454 -0.000202382 11 6 -0.009461228 0.003189914 0.003846376 12 1 -0.001459924 0.000300770 0.000587939 13 1 -0.000362576 0.000372324 0.000081750 14 6 -0.001359029 0.000325917 0.000268440 15 1 -0.000079112 -0.000103457 -0.000090407 16 1 -0.000078444 0.000103703 -0.000090720 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323547 RMS 0.003331004 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320895 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87366 # 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 1.696320 -0.667422 -0.332892 2 1 0 2.062886 -1.264456 0.490707 3 1 0 1.361929 -1.258409 -1.175419 4 6 0 -0.548693 -1.481384 0.589342 5 1 0 -0.026209 -1.077103 1.447158 6 1 0 -0.482275 -2.556636 0.518048 7 6 0 -1.245430 -0.730711 -0.272984 8 6 0 1.698331 0.662878 -0.332471 9 1 0 2.066665 1.258278 0.491521 10 1 0 1.365783 1.255405 -1.174648 11 6 0 -0.544586 1.482847 0.589234 12 1 0 -0.475074 2.557894 0.517792 13 1 0 -0.023425 1.077196 1.447208 14 6 0 -1.243323 0.734044 -0.273101 15 1 0 -1.807789 1.197867 -1.085632 16 1 0 -1.811373 -1.193040 -1.085341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081266 0.000000 3 H 1.082098 1.807583 0.000000 4 C 2.559909 2.622429 2.610474 0.000000 5 H 2.510682 2.305259 2.972829 1.082719 0.000000 6 H 3.006577 2.854527 2.820339 1.079658 1.805619 7 C 2.943041 3.437014 2.809124 1.338865 2.136674 8 C 1.330301 2.127237 2.124870 3.239863 3.027978 9 H 2.127236 2.522737 3.099848 3.788854 3.278318 10 H 2.124870 3.099848 2.513818 3.777154 3.775196 11 C 3.239696 3.788970 3.776676 2.964233 2.749198 12 H 3.980110 4.588282 4.561328 4.040582 3.778677 13 H 3.028195 3.278859 3.775238 2.749212 2.154300 14 C 3.257174 3.938073 3.401674 2.476780 2.778652 15 H 4.040384 4.850774 4.011044 3.401360 3.842466 16 H 3.625792 4.183170 3.175254 2.117089 3.100613 6 7 8 9 10 6 H 0.000000 7 C 2.131229 0.000000 8 C 3.980414 3.257508 0.000000 9 H 4.588177 3.938340 1.081265 0.000000 10 H 4.562038 3.402365 1.082099 1.807585 0.000000 11 C 4.040590 2.476780 2.559798 2.622711 2.610080 12 H 5.114535 3.468962 3.006280 2.854843 2.819500 13 H 3.778705 2.778648 2.510648 2.305342 2.972504 14 C 3.468960 1.464757 2.943113 3.437366 2.809277 15 H 4.292444 2.167039 3.625789 4.183594 3.175342 16 H 2.489327 1.092686 4.040949 4.851251 4.012130 11 12 13 14 15 11 C 0.000000 12 H 1.079659 0.000000 13 H 1.082720 1.805621 0.000000 14 C 1.338865 2.131231 2.136672 0.000000 15 H 2.117090 2.489332 3.100612 1.092686 0.000000 16 H 3.401370 4.292463 3.842464 2.167041 2.390910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050481 3.2381716 2.1508716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6060362165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832038722436E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 0.010122869 0.000085835 -0.003695332 2 1 0.000721054 -0.000016912 -0.000274021 3 1 0.000609335 -0.000011851 -0.000191639 4 6 -0.008354704 -0.002616371 0.003341430 5 1 -0.000365957 -0.000330309 0.000102008 6 1 -0.001292272 -0.000234023 0.000504871 7 6 -0.001365538 -0.000233388 0.000286511 8 6 0.010123452 -0.000115066 -0.003695260 9 1 0.000721484 0.000014779 -0.000274093 10 1 0.000609109 0.000010108 -0.000191435 11 6 -0.008350018 0.002640573 0.003341620 12 1 -0.001291941 0.000237783 0.000504836 13 1 -0.000365041 0.000331353 0.000101943 14 6 -0.001366711 0.000237253 0.000287799 15 1 -0.000077844 -0.000088529 -0.000074487 16 1 -0.000077278 0.000088764 -0.000074752 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123452 RMS 0.002952691 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372785 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13497 # 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 1.714682 -0.667212 -0.339530 2 1 0 2.078656 -1.264796 0.484701 3 1 0 1.375138 -1.258717 -1.179545 4 6 0 -0.563717 -1.485904 0.595343 5 1 0 -0.034266 -1.083977 1.449664 6 1 0 -0.509681 -2.562155 0.528607 7 6 0 -1.248078 -0.731079 -0.272454 8 6 0 1.716693 0.662616 -0.339109 9 1 0 2.082443 1.258572 0.485513 10 1 0 1.378987 1.255676 -1.178770 11 6 0 -0.559603 1.487411 0.595235 12 1 0 -0.502472 2.563493 0.528350 13 1 0 -0.031462 1.084094 1.449712 14 6 0 -1.245973 0.734419 -0.272568 15 1 0 -1.809571 1.196033 -1.087308 16 1 0 -1.813143 -1.191201 -1.087022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 H 1.082033 1.806845 0.000000 4 C 2.595255 2.653915 2.638371 0.000000 5 H 2.536479 2.329868 2.988259 1.082463 0.000000 6 H 3.048321 2.895610 2.858194 1.079671 1.805374 7 C 2.964207 3.453302 2.825328 1.338351 2.136250 8 C 1.329830 2.127109 2.124739 3.269497 3.052237 9 H 2.127108 2.523370 3.099911 3.813971 3.301148 10 H 2.124739 3.099911 2.514397 3.799716 3.792087 11 C 3.269336 3.814088 3.799248 2.973318 2.760084 12 H 4.013283 4.617350 4.588204 4.050415 3.791052 13 H 3.052454 3.301685 3.792134 2.760096 2.168073 14 C 3.276359 3.952654 3.415468 2.479633 2.782244 15 H 4.056009 4.862633 4.022024 3.402390 3.845307 16 H 3.644016 4.197836 3.190337 2.116192 3.100109 6 7 8 9 10 6 H 0.000000 7 C 2.130673 0.000000 8 C 4.013580 3.276690 0.000000 9 H 4.617241 3.952922 1.081174 0.000000 10 H 4.588904 3.416149 1.082034 1.806847 0.000000 11 C 4.050422 2.479633 2.595151 2.654207 2.637977 12 H 5.125653 3.471516 3.048034 2.895935 2.857364 13 H 3.791076 2.782240 2.536448 2.329960 2.987929 14 C 3.471514 1.465500 2.964283 3.453661 2.825477 15 H 4.292421 2.166339 3.644019 4.198267 3.190426 16 H 2.487727 1.092947 4.056569 4.863110 4.023098 11 12 13 14 15 11 C 0.000000 12 H 1.079671 0.000000 13 H 1.082464 1.805375 0.000000 14 C 1.338350 2.130675 2.136248 0.000000 15 H 2.116193 2.487731 3.100108 1.092946 0.000000 16 H 3.402398 4.292437 3.845305 2.166341 2.387237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854673 3.1839505 2.1247438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2707063309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.816336782415E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009007103 0.000054467 -0.003233254 2 1 0.000679386 -0.000012218 -0.000250641 3 1 0.000563211 -0.000008445 -0.000176673 4 6 -0.007323478 -0.002125092 0.002882005 5 1 -0.000361057 -0.000284902 0.000115034 6 1 -0.001121540 -0.000179601 0.000426276 7 6 -0.001371878 -0.000169374 0.000299084 8 6 0.009007527 -0.000080417 -0.003233078 9 1 0.000679718 0.000010212 -0.000250679 10 1 0.000563031 0.000006847 -0.000176496 11 6 -0.007319729 0.002146282 0.002882136 12 1 -0.001121339 0.000182857 0.000426258 13 1 -0.000360270 0.000285943 0.000114972 14 6 -0.001372896 0.000173225 0.000300151 15 1 -0.000074132 -0.000074402 -0.000062436 16 1 -0.000073657 0.000074619 -0.000062658 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007527 RMS 0.002603290 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441235 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39628 # 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 1.733203 -0.667046 -0.346106 2 1 0 2.095415 -1.265063 0.478486 3 1 0 1.388908 -1.258980 -1.183811 4 6 0 -0.578621 -1.490031 0.601216 5 1 0 -0.043255 -1.090617 1.452725 6 1 0 -0.536455 -2.567088 0.538664 7 6 0 -1.251100 -0.731371 -0.271836 8 6 0 1.735215 0.662396 -0.345684 9 1 0 2.099210 1.258789 0.479297 10 1 0 1.392752 1.255899 -1.183031 11 6 0 -0.574500 1.491581 0.601108 12 1 0 -0.529239 2.568504 0.538407 13 1 0 -0.040433 1.090759 1.452772 14 6 0 -1.248996 0.734720 -0.271948 15 1 0 -1.811481 1.194301 -1.088936 16 1 0 -1.815042 -1.189464 -1.088655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081977 1.806217 0.000000 4 C 2.630447 2.686288 2.666622 0.000000 5 H 2.563398 2.356583 3.005122 1.082228 0.000000 6 H 3.089389 2.936942 2.895702 1.079695 1.805193 7 C 2.985919 3.470874 2.842482 1.337913 2.135898 8 C 1.329444 2.126993 2.124634 3.299000 3.077383 9 H 2.126992 2.523856 3.099939 3.839487 3.325271 10 H 2.124634 3.099940 2.514882 3.822301 3.809917 11 C 3.298845 3.839605 3.821843 2.981615 2.770419 12 H 4.045960 4.646357 4.614645 4.059321 3.802805 13 H 3.077600 3.325805 3.809968 2.770429 2.181378 14 C 3.296052 3.968296 3.429995 2.482204 2.785708 15 H 4.072001 4.875359 4.033618 3.403263 3.848054 16 H 3.662560 4.213469 3.206116 2.115359 3.099616 6 7 8 9 10 6 H 0.000000 7 C 2.130137 0.000000 8 C 4.046248 3.296379 0.000000 9 H 4.646245 3.968566 1.081097 0.000000 10 H 4.615334 3.430667 1.081978 1.806219 0.000000 11 C 4.059328 2.482204 2.630350 2.686587 2.666229 12 H 5.135597 3.473723 3.089112 2.937276 2.894880 13 H 3.802825 2.785704 2.563369 2.356683 3.004787 14 C 3.473722 1.466093 2.985998 3.471239 2.842628 15 H 4.292182 2.165617 3.662567 4.213908 3.206207 16 H 2.486122 1.093194 4.072557 4.875837 4.034681 11 12 13 14 15 11 C 0.000000 12 H 1.079696 0.000000 13 H 1.082228 1.805194 0.000000 14 C 1.337913 2.130138 2.135896 0.000000 15 H 2.115360 2.486126 3.099615 1.093194 0.000000 16 H 3.403270 4.292195 3.848053 2.165618 2.383768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674485 3.1300254 2.0988237 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9375023677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.802514315534E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007977821 0.000032880 -0.002809965 2 1 0.000631677 -0.000008574 -0.000226496 3 1 0.000513451 -0.000005887 -0.000159403 4 6 -0.006375092 -0.001687900 0.002468021 5 1 -0.000350419 -0.000237858 0.000122300 6 1 -0.000955542 -0.000133885 0.000354398 7 6 -0.001374354 -0.000123087 0.000303582 8 6 0.007978124 -0.000055820 -0.002809714 9 1 0.000631927 0.000006710 -0.000226509 10 1 0.000513308 0.000004438 -0.000159249 11 6 -0.006372210 0.001706331 0.002468108 12 1 -0.000955442 0.000136652 0.000354393 13 1 -0.000349765 0.000238875 0.000122242 14 6 -0.001375227 0.000126927 0.000304451 15 1 -0.000069324 -0.000061121 -0.000052988 16 1 -0.000068932 0.000061318 -0.000053172 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978124 RMS 0.002283460 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496636 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65759 # 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 1.751911 -0.666914 -0.352615 2 1 0 2.113114 -1.265267 0.472094 3 1 0 1.403162 -1.259204 -1.188162 4 6 0 -0.593389 -1.493730 0.606956 5 1 0 -0.053179 -1.096854 1.456319 6 1 0 -0.562297 -2.571406 0.548163 7 6 0 -1.254552 -0.731602 -0.271131 8 6 0 1.753923 0.662211 -0.352192 9 1 0 2.116915 1.258941 0.472905 10 1 0 1.407003 1.256084 -1.187377 11 6 0 -0.589261 1.495323 0.606848 12 1 0 -0.555077 2.572897 0.547906 13 1 0 -0.050340 1.097024 1.456364 14 6 0 -1.252451 0.734960 -0.271242 15 1 0 -1.813521 1.192698 -1.090543 16 1 0 -1.817072 -1.187854 -1.090268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081930 1.805690 0.000000 4 C 2.665489 2.719474 2.695119 0.000000 5 H 2.591417 2.385348 3.023337 1.082014 0.000000 6 H 3.129545 2.978189 2.932530 1.079726 1.805063 7 C 3.008263 3.489750 2.860552 1.337540 2.135601 8 C 1.329127 2.126884 2.124551 3.328351 3.103327 9 H 2.126883 2.524211 3.099942 3.865348 3.350549 10 H 2.124550 3.099943 2.515292 3.844825 3.828522 11 C 3.328202 3.865468 3.844377 2.989056 2.779993 12 H 4.077929 4.675093 4.640434 4.067236 3.813684 13 H 3.103545 3.351080 3.828577 2.780001 2.193880 14 C 3.316333 3.985032 3.445246 2.484483 2.788954 15 H 4.088398 4.888955 4.045788 3.403986 3.850630 16 H 3.681460 4.230050 3.222512 2.114599 3.099145 6 7 8 9 10 6 H 0.000000 7 C 2.129633 0.000000 8 C 4.078210 3.316657 0.000000 9 H 4.674976 3.985303 1.081034 0.000000 10 H 4.641113 3.445908 1.081930 1.805691 0.000000 11 C 4.067242 2.484483 2.665399 2.719781 2.694727 12 H 5.144308 3.475601 3.129278 2.978531 2.931716 13 H 3.813701 2.788950 2.591390 2.385456 3.022998 14 C 3.475600 1.466564 3.008344 3.490120 2.860694 15 H 4.291782 2.164905 3.681472 4.230494 3.222603 16 H 2.484578 1.093425 4.088949 4.889434 4.046841 11 12 13 14 15 11 C 0.000000 12 H 1.079726 0.000000 13 H 1.082014 1.805064 0.000000 14 C 1.337540 2.129634 2.135599 0.000000 15 H 2.114599 2.484582 3.099145 1.093425 0.000000 16 H 3.403991 4.291793 3.850629 2.164906 2.380554 16 16 H 0.000000 Symmetry turned off 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 3.0763882 2.0731167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6069201669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.790418488653E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007034702 0.000018172 -0.002425289 2 1 0.000580677 -0.000005823 -0.000202567 3 1 0.000462661 -0.000003976 -0.000141092 4 6 -0.005510112 -0.001304122 0.002098513 5 1 -0.000334866 -0.000191526 0.000124616 6 1 -0.000799941 -0.000096744 0.000290694 7 6 -0.001369885 -0.000089461 0.000299740 8 6 0.007034912 -0.000038369 -0.002424990 9 1 0.000580861 0.000004111 -0.000202562 10 1 0.000462550 0.000002677 -0.000140958 11 6 -0.005508012 0.001320045 0.002098570 12 1 -0.000799916 0.000099053 0.000290699 13 1 -0.000334345 0.000192503 0.000124562 14 6 -0.001370628 0.000093281 0.000300436 15 1 -0.000064489 -0.000048812 -0.000045112 16 1 -0.000064169 0.000048990 -0.000045261 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034912 RMS 0.001993125 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521033 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91889 # 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 1.770828 -0.666810 -0.359047 2 1 0 2.131707 -1.265416 0.465553 3 1 0 1.417834 -1.259399 -1.192545 4 6 0 -0.607997 -1.496965 0.612558 5 1 0 -0.064019 -1.102523 1.460407 6 1 0 -0.586955 -2.575093 0.557078 7 6 0 -1.258492 -0.731784 -0.270343 8 6 0 1.772840 0.662052 -0.358623 9 1 0 2.135514 1.259035 0.466365 10 1 0 1.421672 1.256238 -1.191756 11 6 0 -0.603865 1.498599 0.612450 12 1 0 -0.579732 2.576655 0.556821 13 1 0 -0.061164 1.102725 1.460450 14 6 0 -1.256393 0.735153 -0.270452 15 1 0 -1.815712 1.191252 -1.092140 16 1 0 -1.819254 -1.186403 -1.091869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080985 0.000000 3 H 1.081890 1.805253 0.000000 4 C 2.700366 2.753398 2.723752 0.000000 5 H 2.620480 2.416087 3.042803 1.081825 0.000000 6 H 3.168591 3.019065 2.968402 1.079760 1.804973 7 C 3.031315 3.509951 2.879506 1.337221 2.135347 8 C 1.328864 2.126778 2.124484 3.357519 3.129959 9 H 2.126777 2.524454 3.099929 3.891498 3.376835 10 H 2.124483 3.099930 2.515641 3.867199 3.847726 11 C 3.357375 3.891620 3.866759 2.995567 2.788602 12 H 4.109016 4.703375 4.665390 4.074099 3.823451 13 H 3.130178 3.377365 3.847785 2.788608 2.205250 14 C 3.337277 4.002899 3.461212 2.486458 2.791895 15 H 4.105251 4.903442 4.058521 3.404567 3.852963 16 H 3.700769 4.247575 3.239475 2.113921 3.098708 6 7 8 9 10 6 H 0.000000 7 C 2.129173 0.000000 8 C 4.109289 3.337596 0.000000 9 H 4.703254 4.003171 1.080984 0.000000 10 H 4.666058 3.461865 1.081890 1.805255 0.000000 11 C 4.074104 2.486457 2.700282 2.753711 2.723361 12 H 5.151753 3.477166 3.168334 3.019414 2.967598 13 H 3.823465 2.791892 2.620456 2.416201 3.042460 14 C 3.477165 1.466938 3.031398 3.510325 2.879646 15 H 4.291284 2.164234 3.700785 4.248025 3.239568 16 H 2.483153 1.093634 4.105798 4.903921 4.059565 11 12 13 14 15 11 C 0.000000 12 H 1.079760 0.000000 13 H 1.081825 1.804973 0.000000 14 C 1.337221 2.129174 2.135346 0.000000 15 H 2.113921 2.483155 3.098708 1.093634 0.000000 16 H 3.404572 4.291293 3.852962 2.164235 2.377657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363743 3.0230495 2.0476344 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794859253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.779890846529E-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 0.006175909 0.000008313 -0.002078443 2 1 0.000528512 -0.000003798 -0.000179542 3 1 0.000412679 -0.000002548 -0.000122670 4 6 -0.004728316 -0.000973363 0.001771717 5 1 -0.000314959 -0.000147914 0.000122496 6 1 -0.000658853 -0.000067482 0.000235931 7 6 -0.001355369 -0.000064854 0.000288102 8 6 0.006176052 -0.000026021 -0.002078115 9 1 0.000528645 0.000002240 -0.000179524 10 1 0.000412593 0.000001394 -0.000122553 11 6 -0.004726905 0.000987024 0.001771756 12 1 -0.000658878 0.000069380 0.000235940 13 1 -0.000314564 0.000148835 0.000122450 14 6 -0.001355997 0.000068631 0.000288646 15 1 -0.000060401 -0.000037654 -0.000038037 16 1 -0.000060148 0.000037817 -0.000038155 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176052 RMS 0.001731714 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508351 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18018 # 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 1.789964 -0.666728 -0.365388 2 1 0 2.151153 -1.265519 0.458892 3 1 0 1.432859 -1.259570 -1.196908 4 6 0 -0.622414 -1.499701 0.618011 5 1 0 -0.075713 -1.107475 1.464926 6 1 0 -0.610233 -2.578144 0.565414 7 6 0 -1.262970 -0.731925 -0.269479 8 6 0 1.791977 0.661915 -0.364963 9 1 0 2.154964 1.259081 0.459704 10 1 0 1.436693 1.256368 -1.196115 11 6 0 -0.618278 1.501377 0.617904 12 1 0 -0.603010 2.579773 0.565157 13 1 0 -0.072845 1.107711 1.464968 14 6 0 -1.260873 0.735306 -0.269586 15 1 0 -1.818107 1.189994 -1.093714 16 1 0 -1.821640 -1.185138 -1.093448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080946 0.000000 3 H 1.081856 1.804897 0.000000 4 C 2.735048 2.787980 2.752407 0.000000 5 H 2.650483 2.448677 3.063378 1.081660 0.000000 6 H 3.206376 3.059344 3.003105 1.079793 1.804910 7 C 3.055136 3.531498 2.899315 1.336948 2.135129 8 C 1.328645 2.126675 2.124431 3.386460 3.157135 9 H 2.126674 2.524602 3.099904 3.917878 3.403965 10 H 2.124431 3.099905 2.515941 3.889330 3.867333 11 C 3.386321 3.918003 3.888899 3.001081 2.796057 12 H 4.139083 4.731065 4.689370 4.079863 3.831896 13 H 3.157356 3.404494 3.867396 2.796062 2.215188 14 C 3.358941 4.021928 3.477880 2.488115 2.794455 15 H 4.122627 4.918857 4.071829 3.405017 3.854989 16 H 3.720551 4.266064 3.256993 2.113335 3.098317 6 7 8 9 10 6 H 0.000000 7 C 2.128764 0.000000 8 C 4.139348 3.359257 0.000000 9 H 4.730939 4.022199 1.080945 0.000000 10 H 4.690029 3.478526 1.081856 1.804898 0.000000 11 C 4.079867 2.488114 2.734969 2.788298 2.752018 12 H 5.157922 3.478435 3.206129 3.059701 3.002311 13 H 3.831907 2.794452 2.650461 2.448796 3.063033 14 C 3.478435 1.467233 3.055221 3.531876 2.899453 15 H 4.290749 2.163634 3.720571 4.266518 3.257087 16 H 2.481892 1.093818 4.123169 4.919336 4.072864 11 12 13 14 15 11 C 0.000000 12 H 1.079793 0.000000 13 H 1.081660 1.804910 0.000000 14 C 1.336948 2.128764 2.135128 0.000000 15 H 2.113335 2.481895 3.098316 1.093818 0.000000 16 H 3.405021 4.290756 3.854988 2.163634 2.375134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234562 2.9700449 2.0223946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9557679826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.770772149775E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.005398741 0.000001846 -0.001768242 2 1 0.000476856 -0.000002334 -0.000157919 3 1 0.000364760 -0.000001470 -0.000104802 4 6 -0.004028765 -0.000695261 0.001485194 5 1 -0.000291284 -0.000108680 0.000116435 6 1 -0.000534888 -0.000045072 0.000190192 7 6 -0.001328324 -0.000046698 0.000270024 8 6 0.005398840 -0.000017309 -0.001767904 9 1 0.000476949 0.000000929 -0.000157891 10 1 0.000364693 0.000000453 -0.000104701 11 6 -0.004027931 0.000706903 0.001485218 12 1 -0.000534946 0.000046609 0.000190205 13 1 -0.000291004 0.000109535 0.000116398 14 6 -0.001328851 0.000050398 0.000270446 15 1 -0.000057522 -0.000027842 -0.000031280 16 1 -0.000057324 0.000027994 -0.000031372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398840 RMS 0.001498259 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463788 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44148 # 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 1.809322 -0.666664 -0.371619 2 1 0 2.171412 -1.265584 0.452133 3 1 0 1.448170 -1.259722 -1.201199 4 6 0 -0.636606 -1.501915 0.623304 5 1 0 -0.088156 -1.111589 1.469787 6 1 0 -0.632013 -2.580567 0.573203 7 6 0 -1.268026 -0.732033 -0.268547 8 6 0 1.811335 0.661796 -0.371193 9 1 0 2.175227 1.259086 0.452947 10 1 0 1.452001 1.256476 -1.200402 11 6 0 -0.632467 1.503633 0.623196 12 1 0 -0.624790 2.582260 0.572946 13 1 0 -0.085277 1.111862 1.469827 14 6 0 -1.265931 0.735429 -0.268653 15 1 0 -1.820784 1.188947 -1.095235 16 1 0 -1.824309 -1.184085 -1.094972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804612 0.000000 4 C 2.769490 2.823139 2.780963 0.000000 5 H 2.681260 2.482938 3.084867 1.081520 0.000000 6 H 3.242812 3.098876 3.036494 1.079825 1.804865 7 C 3.079767 3.554404 2.919933 1.336715 2.134938 8 C 1.328462 2.126574 2.124389 3.415126 3.184677 9 H 2.126573 2.524674 3.099872 3.944433 3.431759 10 H 2.124389 3.099873 2.516201 3.911126 3.887123 11 C 3.414993 3.944561 3.910702 3.005551 2.802209 12 H 4.168046 4.758072 4.712279 4.084503 3.838857 13 H 3.184900 3.432288 3.887191 2.802213 2.223454 14 C 3.381367 4.042142 3.495226 2.489447 2.796570 15 H 4.140601 4.935251 4.085739 3.405348 3.856657 16 H 3.740887 4.285553 3.275075 2.112848 3.097979 6 7 8 9 10 6 H 0.000000 7 C 2.128411 0.000000 8 C 4.168303 3.381680 0.000000 9 H 4.757940 4.042413 1.080917 0.000000 10 H 4.712928 3.495865 1.081828 1.804613 0.000000 11 C 4.084506 2.489446 2.769416 2.823462 2.780576 12 H 5.162832 3.479426 3.242573 3.099239 3.035709 13 H 3.838866 2.796568 2.681241 2.483063 3.084520 14 C 3.479426 1.467464 3.079854 3.554784 2.920068 15 H 4.290233 2.163127 3.740910 4.286011 3.275170 16 H 2.480835 1.093974 4.141139 4.935730 4.086766 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 H 1.081520 1.804865 0.000000 14 C 1.336715 2.128412 2.134937 0.000000 15 H 2.112849 2.480837 3.097978 1.093974 0.000000 16 H 3.405350 4.290239 3.856657 2.163128 2.373034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123502 2.9174363 1.9974172 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6363459210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.762906661905E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004699930 -0.000002291 -0.001493204 2 1 0.000427033 -0.000001284 -0.000138050 3 1 0.000319694 -0.000000635 -0.000087918 4 6 -0.003409609 -0.000468990 0.001235902 5 1 -0.000264623 -0.000075085 0.000107078 6 1 -0.000429169 -0.000028359 0.000152892 7 6 -0.001287395 -0.000033195 0.000247585 8 6 0.004699991 -0.000011159 -0.001492869 9 1 0.000427096 0.000000026 -0.000138016 10 1 0.000319644 -0.000000253 -0.000087831 11 6 -0.003409247 0.000478844 0.001235923 12 1 -0.000429247 0.000029591 0.000152904 13 1 -0.000264442 0.000075863 0.000107050 14 6 -0.001287833 0.000036781 0.000247903 15 1 -0.000055987 -0.000019540 -0.000024640 16 1 -0.000055836 0.000019686 -0.000024710 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699991 RMS 0.001291426 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400737 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70277 # 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 1.828893 -0.666615 -0.377718 2 1 0 2.192451 -1.265620 0.445300 3 1 0 1.463692 -1.259856 -1.205362 4 6 0 -0.650536 -1.503601 0.628416 5 1 0 -0.101188 -1.114793 1.474868 6 1 0 -0.652254 -2.582389 0.580497 7 6 0 -1.273686 -0.732115 -0.267559 8 6 0 1.830906 0.661691 -0.377291 9 1 0 2.196269 1.259061 0.446116 10 1 0 1.467521 1.256568 -1.204561 11 6 0 -0.646397 1.505359 0.628308 12 1 0 -0.645033 2.584140 0.580241 13 1 0 -0.098302 1.115104 1.474907 14 6 0 -1.271593 0.735527 -0.267663 15 1 0 -1.823847 1.188127 -1.096651 16 1 0 -1.827366 -1.183257 -1.096391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081804 1.804386 0.000000 4 C 2.803644 2.858801 2.809290 0.000000 5 H 2.712591 2.518639 3.107012 1.081404 0.000000 6 H 3.277874 3.137596 3.068487 1.079852 1.804830 7 C 3.105225 3.578673 2.941296 1.336517 2.134770 8 C 1.328309 2.126476 2.124357 3.443471 3.212379 9 H 2.126475 2.524684 3.099837 3.971125 3.460032 10 H 2.124357 3.099838 2.516428 3.932493 3.906858 11 C 3.443345 3.971256 3.932078 3.008963 2.806975 12 H 4.195880 4.784369 4.734069 4.088029 3.844246 13 H 3.212605 3.460562 3.906930 2.806978 2.229899 14 C 3.404575 4.063558 3.513206 2.490455 2.798203 15 H 4.159260 4.952691 4.100287 3.405572 3.857940 16 H 3.761866 4.306103 3.293752 2.112465 3.097700 6 7 8 9 10 6 H 0.000000 7 C 2.128118 0.000000 8 C 4.196129 3.404883 0.000000 9 H 4.784232 4.063828 1.080897 0.000000 10 H 4.734709 3.513837 1.081805 1.804387 0.000000 11 C 4.088031 2.490454 2.803575 2.859127 2.808906 12 H 5.166534 3.480161 3.277645 3.137965 3.067711 13 H 3.844253 2.798202 2.712576 2.518768 3.106664 14 C 3.480161 1.467644 3.105313 3.579055 2.941429 15 H 4.289784 2.162731 3.761892 4.306564 3.293848 16 H 2.480002 1.094099 4.159795 4.953169 4.101308 11 12 13 14 15 11 C 0.000000 12 H 1.079852 0.000000 13 H 1.081404 1.804829 0.000000 14 C 1.336517 2.128119 2.134769 0.000000 15 H 2.112465 2.480004 3.097700 1.094099 0.000000 16 H 3.405574 4.289789 3.857940 2.162731 2.371387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030630 2.8653089 1.9727189 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3217433699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.756145890229E-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=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004075694 -0.000004875 -0.001251530 2 1 0.000380055 -0.000000519 -0.000120173 3 1 0.000277918 0.000000041 -0.000072250 4 6 -0.002867796 -0.000292664 0.001020315 5 1 -0.000235985 -0.000047889 0.000095283 6 1 -0.000341467 -0.000016256 0.000122920 7 6 -0.001232689 -0.000023110 0.000223277 8 6 0.004075732 -0.000006778 -0.001251206 9 1 0.000380097 -0.000000600 -0.000120139 10 1 0.000277881 -0.000000812 -0.000072175 11 6 -0.002867791 0.000300956 0.001020335 12 1 -0.000341553 0.000017236 0.000122930 13 1 -0.000235883 0.000048584 0.000095264 14 6 -0.001233050 0.000026543 0.000223510 15 1 -0.000055637 -0.000012841 -0.000018156 16 1 -0.000055527 0.000012985 -0.000018206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075732 RMS 0.001109529 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334878 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96406 # 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 1.848664 -0.666579 -0.383662 2 1 0 2.214251 -1.265634 0.438407 3 1 0 1.479338 -1.259977 -1.209336 4 6 0 -0.664172 -1.504778 0.633324 5 1 0 -0.114613 -1.117074 1.480026 6 1 0 -0.670998 -2.583653 0.587350 7 6 0 -1.279963 -0.732176 -0.266517 8 6 0 1.850677 0.661598 -0.383233 9 1 0 2.218071 1.259010 0.439225 10 1 0 1.483165 1.256646 -1.208530 11 6 0 -0.660033 1.506575 0.633217 12 1 0 -0.663781 2.585459 0.587094 13 1 0 -0.111723 1.117425 1.480065 14 6 0 -1.277871 0.735605 -0.266621 15 1 0 -1.827420 1.187535 -1.097894 16 1 0 -1.830933 -1.182656 -1.097637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804212 0.000000 4 C 2.837461 2.894909 2.837245 0.000000 5 H 2.744219 2.555513 3.129500 1.081311 0.000000 6 H 3.311606 3.175534 3.099056 1.079875 1.804796 7 C 3.131506 3.604306 2.963313 1.336349 2.134620 8 C 1.328179 2.126382 2.124333 3.471461 3.240027 9 H 2.126381 2.524648 3.099802 3.997940 3.488618 10 H 2.124333 3.099803 2.516626 3.953346 3.926293 11 C 3.471340 3.998075 3.952939 3.011356 2.810357 12 H 4.222618 4.809999 4.754734 4.090498 3.848073 13 H 3.240256 3.489151 3.926371 2.810359 2.234501 14 C 3.428563 4.086189 3.531751 2.491153 2.799351 15 H 4.178691 4.971253 4.115506 3.405703 3.858835 16 H 3.783587 4.327797 3.313058 2.112184 3.097484 6 7 8 9 10 6 H 0.000000 7 C 2.127885 0.000000 8 C 4.222859 3.428868 0.000000 9 H 4.809857 4.086457 1.080886 0.000000 10 H 4.755365 3.532376 1.081786 1.804213 0.000000 11 C 4.090500 2.491153 2.837397 2.895238 2.836864 12 H 5.169117 3.480666 3.311386 3.175910 3.098288 13 H 3.848078 2.799350 2.744206 2.555647 3.129152 14 C 3.480666 1.467783 3.131596 3.604689 2.963444 15 H 4.289431 2.162450 3.783616 4.328260 3.313155 16 H 2.479400 1.094194 4.179223 4.971731 4.116520 11 12 13 14 15 11 C 0.000000 12 H 1.079876 0.000000 13 H 1.081311 1.804796 0.000000 14 C 1.336348 2.127885 2.134619 0.000000 15 H 2.112185 2.479401 3.097484 1.094194 0.000000 16 H 3.405705 4.289435 3.858834 2.162450 2.370193 16 16 H 0.000000 Symmetry turned 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 2.8137643 1.9483066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0123437987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750351570278E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003521729 -0.000006485 -0.001041076 2 1 0.000336639 0.000000073 -0.000104443 3 1 0.000239604 0.000000629 -0.000057867 4 6 -0.002398889 -0.000162837 0.000834652 5 1 -0.000206522 -0.000027289 0.000082059 6 1 -0.000270431 -0.000007836 0.000098871 7 6 -0.001165780 -0.000015565 0.000199540 8 6 0.003521756 -0.000003578 -0.001040773 9 1 0.000336664 -0.000001063 -0.000104406 10 1 0.000239575 -0.000001293 -0.000057802 11 6 -0.002399134 0.000169777 0.000834673 12 1 -0.000270518 0.000008611 0.000098879 13 1 -0.000206483 0.000027898 0.000082049 14 6 -0.001166070 0.000018812 0.000199704 15 1 -0.000056107 -0.000007733 -0.000012013 16 1 -0.000056032 0.000007878 -0.000012047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521756 RMS 0.000950588 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279764 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22535 # 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 1.868617 -0.666552 -0.389423 2 1 0 2.236812 -1.265632 0.431457 3 1 0 1.495002 -1.260085 -1.213049 4 6 0 -0.677488 -1.505494 0.637998 5 1 0 -0.128207 -1.118493 1.485110 6 1 0 -0.688351 -2.584428 0.593796 7 6 0 -1.286855 -0.732220 -0.265421 8 6 0 1.870630 0.661515 -0.388992 9 1 0 2.240634 1.258942 0.432277 10 1 0 1.498827 1.256711 -1.212239 11 6 0 -0.673352 1.507329 0.637891 12 1 0 -0.681139 2.586284 0.593541 13 1 0 -0.125315 1.118884 1.485148 14 6 0 -1.284765 0.735668 -0.265524 15 1 0 -1.831634 1.187155 -1.098889 16 1 0 -1.835143 -1.182265 -1.098634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080883 0.000000 3 H 1.081772 1.804082 0.000000 4 C 2.870900 2.931440 2.864667 0.000000 5 H 2.775865 2.593289 3.151970 1.081239 0.000000 6 H 3.344107 3.212811 3.128195 1.079894 1.804762 7 C 3.158590 3.631308 2.985862 1.336206 2.134486 8 C 1.328068 2.126293 2.124315 3.499077 3.267420 9 H 2.126292 2.524578 3.099769 4.024906 3.517394 10 H 2.124314 3.099770 2.516799 3.973601 3.945190 11 C 3.498963 4.025045 3.973200 3.012826 2.812455 12 H 4.248343 4.835077 4.774297 4.092021 3.850454 13 H 3.267654 3.517930 3.945274 2.812457 2.237379 14 C 3.453316 4.110048 3.550767 2.491575 2.800046 15 H 4.198979 4.991030 4.131407 3.405758 3.859369 16 H 3.806150 4.350741 3.333018 2.111998 3.097326 6 7 8 9 10 6 H 0.000000 7 C 2.127706 0.000000 8 C 4.248576 3.453618 0.000000 9 H 4.834929 4.110315 1.080882 0.000000 10 H 4.774920 3.551385 1.081772 1.804083 0.000000 11 C 4.092022 2.491574 2.870842 2.931772 2.864289 12 H 5.170717 3.480974 3.343895 3.213192 3.127436 13 H 3.850459 2.800045 2.775857 2.593428 3.151623 14 C 3.480974 1.467890 3.158681 3.631692 2.985991 15 H 4.289186 2.162280 3.806180 4.351205 3.333115 16 H 2.479014 1.094259 4.199508 4.991507 4.132416 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.081239 1.804762 0.000000 14 C 1.336206 2.127706 2.134486 0.000000 15 H 2.111998 2.479016 3.097326 1.094259 0.000000 16 H 3.405759 4.289189 3.859368 2.162280 2.369423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897016 2.7629102 1.9241722 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7083215942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.745397640870E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003033198 -0.000007539 -0.000859377 2 1 0.000297217 0.000000593 -0.000090934 3 1 0.000204745 0.000001197 -0.000044701 4 6 -0.001997115 -0.000074240 0.000675207 5 1 -0.000177393 -0.000012918 0.000068425 6 1 -0.000213962 -0.000002342 0.000079329 7 6 -0.001089416 -0.000009936 0.000178255 8 6 0.003033221 -0.000001122 -0.000859098 9 1 0.000297231 -0.000001467 -0.000090899 10 1 0.000204724 -0.000001763 -0.000044645 11 6 -0.001997514 0.000080021 0.000675231 12 1 -0.000214044 0.000002957 0.000079333 13 1 -0.000177400 0.000013442 0.000068423 14 6 -0.001089643 0.000012969 0.000178358 15 1 -0.000056948 -0.000004102 -0.000006443 16 1 -0.000056901 0.000004249 -0.000006462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033221 RMS 0.000812431 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248039 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48665 # 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 1.888733 -0.666534 -0.394975 2 1 0 2.260171 -1.265621 0.424439 3 1 0 1.510552 -1.260182 -1.216420 4 6 0 -0.690464 -1.505824 0.642400 5 1 0 -0.141740 -1.119177 1.489964 6 1 0 -0.704461 -2.584801 0.599838 7 6 0 -1.294352 -0.732251 -0.264258 8 6 0 1.890746 0.661439 -0.394543 9 1 0 2.263995 1.258862 0.425262 10 1 0 1.514376 1.256765 -1.215605 11 6 0 -0.686331 1.507697 0.642293 12 1 0 -0.697255 2.586704 0.599583 13 1 0 -0.138850 1.119609 1.490002 14 6 0 -1.292264 0.735720 -0.264360 15 1 0 -1.836618 1.186956 -1.099559 16 1 0 -1.840124 -1.182053 -1.099305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803989 0.000000 4 C 2.903930 2.968409 2.891370 0.000000 5 H 2.807259 2.631723 3.174029 1.081184 0.000000 6 H 3.375509 3.249622 3.155898 1.079907 1.804725 7 C 3.186446 3.659703 3.008789 1.336085 2.134366 8 C 1.327974 2.126209 2.124301 3.526319 3.294383 9 H 2.126208 2.524486 3.099738 4.052094 3.546297 10 H 2.124301 3.099739 2.516949 3.993168 3.963322 11 C 3.526210 4.052237 3.992776 3.013524 2.813467 12 H 4.273176 4.859779 4.792787 4.092758 3.851614 13 H 3.294622 3.546836 3.963413 2.813468 2.238788 14 C 3.478810 4.135167 3.570128 2.491765 2.800357 15 H 4.220202 5.012124 4.147974 3.405753 3.859597 16 H 3.829650 4.375066 3.353632 2.111891 3.097221 6 7 8 9 10 6 H 0.000000 7 C 2.127575 0.000000 8 C 4.273402 3.479109 0.000000 9 H 4.859625 4.135433 1.080884 0.000000 10 H 4.793402 3.570742 1.081763 1.803990 0.000000 11 C 4.092759 2.491765 2.903878 2.968744 2.890996 12 H 5.171511 3.481122 3.375304 3.250008 3.155147 13 H 3.851618 2.800356 2.807256 2.631867 3.173685 14 C 3.481122 1.467972 3.186537 3.660087 3.008917 15 H 4.289043 2.162207 3.829681 4.375532 3.353729 16 H 2.478815 1.094300 4.220728 5.012601 4.148979 11 12 13 14 15 11 C 0.000000 12 H 1.079907 0.000000 13 H 1.081184 1.804724 0.000000 14 C 1.336085 2.127575 2.134366 0.000000 15 H 2.111891 2.478816 3.097221 1.094300 0.000000 16 H 3.405754 4.289045 3.859597 2.162207 2.369012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853603 2.7128525 1.9002925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4096236338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.741171077437E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002604861 -0.000008364 -0.000703716 2 1 0.000261940 0.000001139 -0.000079686 3 1 0.000173227 0.000001817 -0.000032578 4 6 -0.001655686 -0.000019902 0.000538671 5 1 -0.000149595 -0.000003926 0.000055238 6 1 -0.000169617 0.000000856 0.000063119 7 6 -0.001007028 -0.000005722 0.000160364 8 6 0.002604879 0.000000933 -0.000703461 9 1 0.000261946 -0.000001907 -0.000079653 10 1 0.000173210 -0.000002297 -0.000032530 11 6 -0.001656160 0.000024696 0.000538699 12 1 -0.000169691 -0.000000368 0.000063121 13 1 -0.000149631 0.000004369 0.000055243 14 6 -0.001007192 0.000008525 0.000160416 15 1 -0.000057744 -0.000001736 -0.000001620 16 1 -0.000057720 0.000001887 -0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604879 RMS 0.000692845 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261716 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74794 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908995 -0.666522 -0.400291 2 1 0 2.284403 -1.265604 0.417324 3 1 0 1.525823 -1.260267 -1.219344 4 6 0 -0.703084 -1.505865 0.646484 5 1 0 -0.154988 -1.119305 1.494442 6 1 0 -0.719492 -2.584877 0.605443 7 6 0 -1.302440 -0.732272 -0.263008 8 6 0 1.911008 0.661370 -0.399857 9 1 0 2.288228 1.258774 0.418151 10 1 0 1.529645 1.256808 -1.218525 11 6 0 -0.698955 1.507774 0.646378 12 1 0 -0.712292 2.586823 0.605188 13 1 0 -0.152103 1.119776 1.494482 14 6 0 -1.300353 0.735763 -0.263110 15 1 0 -1.842498 1.186897 -1.099829 16 1 0 -1.846003 -1.181978 -1.099576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080891 0.000000 3 H 1.081758 1.803928 0.000000 4 C 2.936527 3.005880 2.917132 0.000000 5 H 2.838143 2.670621 3.195252 1.081143 0.000000 6 H 3.405955 3.286222 3.182118 1.079917 1.804684 7 C 3.215040 3.689544 3.031901 1.335983 2.134262 8 C 1.327893 2.126131 2.124291 3.553197 3.320770 9 H 2.126130 2.524380 3.099712 4.079621 3.575328 10 H 2.124291 3.099713 2.517078 4.011944 3.980464 11 C 3.553095 4.079769 4.011559 3.013642 2.813656 12 H 4.297254 4.884328 4.810216 4.092906 3.851850 13 H 3.321016 3.575872 3.980564 2.813657 2.239082 14 C 3.505015 4.161602 3.589677 2.491783 2.800380 15 H 4.242430 5.034662 4.165150 3.405707 3.859598 16 H 3.854180 4.400935 3.374860 2.111845 3.097158 6 7 8 9 10 6 H 0.000000 7 C 2.127482 0.000000 8 C 4.297473 3.505311 0.000000 9 H 4.884169 4.161866 1.080890 0.000000 10 H 4.810823 3.590286 1.081758 1.803928 0.000000 11 C 4.092907 2.491783 2.936479 3.006218 2.916762 12 H 5.171705 3.481153 3.405758 3.286611 3.181375 13 H 3.851853 2.800379 2.838147 2.670772 3.194911 14 C 3.481153 1.468036 3.215131 3.689928 3.032028 15 H 4.288982 2.162207 3.854211 4.401400 3.374955 16 H 2.478757 1.094322 4.242955 5.035139 4.166153 11 12 13 14 15 11 C 0.000000 12 H 1.079917 0.000000 13 H 1.081143 1.804684 0.000000 14 C 1.335983 2.127483 2.134262 0.000000 15 H 2.111845 2.478758 3.097158 1.094322 0.000000 16 H 3.405707 4.288984 3.859598 2.162207 2.368878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823279 2.6636886 1.8766336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1160294912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.737571670757E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 0.002231197 -0.000009230 -0.000571238 2 1 0.000230745 0.000001823 -0.000070739 3 1 0.000144911 0.000002582 -0.000021231 4 6 -0.001367286 0.000008291 0.000422275 5 1 -0.000123870 0.000000865 0.000043095 6 1 -0.000134967 0.000002341 0.000049442 7 6 -0.000922181 -0.000002562 0.000145850 8 6 0.002231217 0.000002870 -0.000571009 9 1 0.000230744 -0.000002497 -0.000070709 10 1 0.000144896 -0.000002985 -0.000021189 11 6 -0.001367775 -0.000004331 0.000422307 12 1 -0.000135032 -0.000001951 0.000049441 13 1 -0.000123922 -0.000000497 0.000043106 14 6 -0.000922292 0.000005128 0.000145861 15 1 -0.000058195 -0.000000366 0.000002368 16 1 -0.000058189 0.000000518 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231217 RMS 0.000589697 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394319 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00923 # 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 1.929383 -0.666517 -0.405342 2 1 0 2.309631 -1.265585 0.410057 3 1 0 1.540606 -1.260341 -1.221693 4 6 0 -0.715331 -1.505718 0.650202 5 1 0 -0.167740 -1.119073 1.498410 6 1 0 -0.733599 -2.584760 0.610548 7 6 0 -1.311103 -0.732284 -0.261649 8 6 0 1.931395 0.661306 -0.404906 9 1 0 2.313457 1.258681 0.410887 10 1 0 1.544427 1.256842 -1.220869 11 6 0 -0.711206 1.507664 0.650096 12 1 0 -0.726405 2.586747 0.610293 13 1 0 -0.164861 1.119582 1.498451 14 6 0 -1.309017 0.735799 -0.261751 15 1 0 -1.849391 1.186929 -1.099629 16 1 0 -1.852896 -1.181993 -1.099374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080902 0.000000 3 H 1.081759 1.803895 0.000000 4 C 2.968660 3.043966 2.941675 0.000000 5 H 2.868275 2.709861 3.215176 1.081114 0.000000 6 H 3.435573 3.322901 3.206743 1.079925 1.804642 7 C 3.244337 3.720929 3.054958 1.335896 2.134172 8 C 1.327824 2.126061 2.124284 3.579722 3.346450 9 H 2.126060 2.524269 3.099692 4.107643 3.604547 10 H 2.124284 3.099693 2.517186 4.029783 3.996369 11 C 3.579626 4.107796 4.029405 3.013385 2.813314 12 H 4.320700 4.908979 4.826551 4.092675 3.851489 13 H 3.346705 3.605098 3.996477 2.813315 2.238657 14 C 3.531903 4.189448 3.609212 2.491690 2.800219 15 H 4.265727 5.058798 4.182835 3.405635 3.859456 16 H 3.879823 4.428544 3.396609 2.111841 3.097126 6 7 8 9 10 6 H 0.000000 7 C 2.127418 0.000000 8 C 4.320913 3.532196 0.000000 9 H 4.908814 4.189711 1.080901 0.000000 10 H 4.827152 3.609817 1.081759 1.803895 0.000000 11 C 4.092676 2.491690 2.968619 3.044306 2.941310 12 H 5.171513 3.481109 3.435383 3.323294 3.206007 13 H 3.851491 2.800219 2.868288 2.710018 3.214841 14 C 3.481109 1.468084 3.244428 3.721312 3.055084 15 H 4.288978 2.162254 3.879854 4.429008 3.396702 16 H 2.478793 1.094332 4.266251 5.059276 4.183836 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 H 1.081113 1.804642 0.000000 14 C 1.335896 2.127418 2.134172 0.000000 15 H 2.111841 2.478794 3.097127 1.094332 0.000000 16 H 3.405636 4.288980 3.859456 2.162254 2.368925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804049 2.6155074 1.8531616 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8272871139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.734511050649E-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=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001906702 -0.000010409 -0.000459100 2 1 0.000203366 0.000002790 -0.000064193 3 1 0.000119676 0.000003621 -0.000010282 4 6 -0.001124652 0.000018691 0.000323755 5 1 -0.000100674 0.000002750 0.000032297 6 1 -0.000107841 0.000002669 0.000037850 7 6 -0.000838117 -0.000000208 0.000133976 8 6 0.001906728 0.000004980 -0.000458896 9 1 0.000203360 -0.000003380 -0.000064166 10 1 0.000119662 -0.000003956 -0.000010246 11 6 -0.001125117 -0.000015433 0.000323791 12 1 -0.000107896 -0.000002357 0.000037847 13 1 -0.000100734 -0.000002450 0.000032314 14 6 -0.000838181 0.000002540 0.000133953 15 1 -0.000058137 0.000000300 0.000005545 16 1 -0.000058145 -0.000000147 0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906728 RMS 0.000501034 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002829700 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27052 # 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 1.949874 -0.666516 -0.410094 2 1 0 2.336034 -1.265568 0.402556 3 1 0 1.554635 -1.260403 -1.223299 4 6 0 -0.727182 -1.505479 0.653502 5 1 0 -0.179790 -1.118666 1.501735 6 1 0 -0.746908 -2.584546 0.615082 7 6 0 -1.320331 -0.732290 -0.260156 8 6 0 1.951887 0.661246 -0.409655 9 1 0 2.339860 1.258587 0.403389 10 1 0 1.558456 1.256866 -1.222470 11 6 0 -0.723063 1.507459 0.653397 12 1 0 -0.739720 2.586572 0.614827 13 1 0 -0.176920 1.119210 1.501779 14 6 0 -1.318246 0.735830 -0.260258 15 1 0 -1.857410 1.187010 -1.098892 16 1 0 -1.860917 -1.182053 -1.098635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803888 0.000000 4 C 3.000288 3.082827 2.964648 0.000000 5 H 2.897412 2.749390 3.233285 1.081093 0.000000 6 H 3.464456 3.359970 3.229566 1.079931 1.804600 7 C 3.274302 3.754008 3.077658 1.335821 2.134099 8 C 1.327764 2.125998 2.124279 3.605886 3.371282 9 H 2.125997 2.524158 3.099678 4.136347 3.634051 10 H 2.124279 3.099679 2.517273 4.046476 4.010729 11 C 3.605797 4.136505 4.046104 3.012941 2.812713 12 H 4.343611 4.933994 4.841693 4.092253 3.850833 13 H 3.371546 3.634611 4.010847 2.812714 2.237878 14 C 3.559443 4.218848 3.628477 2.491542 2.799974 15 H 4.290153 5.084727 4.200876 3.405554 3.859250 16 H 3.906660 4.458132 3.418724 2.111858 3.097116 6 7 8 9 10 6 H 0.000000 7 C 2.127372 0.000000 8 C 4.343817 3.559734 0.000000 9 H 4.933824 4.219109 1.080917 0.000000 10 H 4.842288 3.629078 1.081767 1.803889 0.000000 11 C 4.092254 2.491542 3.000252 3.083170 2.964287 12 H 5.171123 3.481027 3.464273 3.360366 3.228837 13 H 3.850835 2.799974 2.897435 2.749557 3.232957 14 C 3.481027 1.468121 3.274393 3.754389 3.077782 15 H 4.289004 2.162324 3.906688 4.458592 3.418814 16 H 2.478877 1.094334 4.290678 5.085207 4.201877 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.081093 1.804599 0.000000 14 C 1.335821 2.127372 2.134099 0.000000 15 H 2.111858 2.478878 3.097116 1.094334 0.000000 16 H 3.405554 4.289005 3.859250 2.162323 2.369065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794265 2.5683938 1.8298550 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5432963805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.731911354483E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-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=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001626097 -0.000012242 -0.000364587 2 1 0.000179376 0.000004251 -0.000060283 3 1 0.000097471 0.000005131 0.000000795 4 6 -0.000921025 0.000018846 0.000241135 5 1 -0.000080213 0.000002927 0.000022895 6 1 -0.000086447 0.000002344 0.000028133 7 6 -0.000757456 0.000001484 0.000123759 8 6 0.001626127 0.000007616 -0.000364404 9 1 0.000179364 -0.000004767 -0.000060258 10 1 0.000097454 -0.000005407 0.000000825 11 6 -0.000921450 -0.000016177 0.000241178 12 1 -0.000086489 -0.000002094 0.000028128 13 1 -0.000080282 -0.000002687 0.000022920 14 6 -0.000757471 0.000000623 0.000123704 15 1 -0.000057516 0.000000525 0.000008020 16 1 -0.000057541 -0.000000374 0.000008040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626127 RMS 0.000425117 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003980453 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53181 # 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 1.970435 -0.666519 -0.414505 2 1 0 2.363847 -1.265555 0.394698 3 1 0 1.567571 -1.260453 -1.223946 4 6 0 -0.738602 -1.505219 0.656329 5 1 0 -0.190940 -1.118223 1.504287 6 1 0 -0.759501 -2.584307 0.618979 7 6 0 -1.330120 -0.732290 -0.258513 8 6 0 1.972448 0.661191 -0.414064 9 1 0 2.367674 1.258493 0.395536 10 1 0 1.571390 1.256881 -1.223112 11 6 0 -0.734489 1.507231 0.656224 12 1 0 -0.752319 2.586370 0.618722 13 1 0 -0.188081 1.118801 1.504335 14 6 0 -1.328034 0.735858 -0.258617 15 1 0 -1.866663 1.187106 -1.097558 16 1 0 -1.870175 -1.182124 -1.097296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803909 0.000000 4 C 3.031334 3.122672 2.985595 0.000000 5 H 2.925293 2.789235 3.248975 1.081079 0.000000 6 H 3.492643 3.397751 3.250265 1.079937 1.804560 7 C 3.304894 3.788991 3.099617 1.335757 2.134043 8 C 1.327712 2.125945 2.124277 3.631648 3.395089 9 H 2.125944 2.524052 3.099674 4.165942 3.663961 10 H 2.124277 3.099674 2.517337 4.061719 4.023137 11 C 3.631565 4.166105 4.061354 3.012453 2.812057 12 H 4.366032 4.959637 4.855446 4.091784 3.850114 13 H 3.395365 3.664531 4.023267 2.812058 2.237026 14 C 3.587599 4.249996 3.647142 2.491381 2.799720 15 H 4.315763 5.112689 4.219061 3.405474 3.859039 16 H 3.934761 4.489984 3.440970 2.111883 3.097120 6 7 8 9 10 6 H 0.000000 7 C 2.127337 0.000000 8 C 4.366232 3.587888 0.000000 9 H 4.959462 4.250256 1.080937 0.000000 10 H 4.856036 3.647741 1.081782 1.803910 0.000000 11 C 4.091785 2.491381 3.031304 3.123018 2.985240 12 H 5.170682 3.480934 3.492465 3.398150 3.249541 13 H 3.850116 2.799719 2.925328 2.789414 3.248657 14 C 3.480934 1.468150 3.304984 3.789369 3.099739 15 H 4.289040 2.162396 3.934784 4.490438 3.441053 16 H 2.478975 1.094334 4.316291 5.113172 4.220065 11 12 13 14 15 11 C 0.000000 12 H 1.079937 0.000000 13 H 1.081079 1.804559 0.000000 14 C 1.335757 2.127338 2.134043 0.000000 15 H 2.111883 2.478975 3.097120 1.094334 0.000000 16 H 3.405474 4.289041 3.859040 2.162396 2.369233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792956 2.5224368 1.8067170 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2642924301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729703860564E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-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=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001384478 -0.000015220 -0.000285186 2 1 0.000158166 0.000006533 -0.000059477 3 1 0.000078385 0.000007422 0.000012756 4 6 -0.000750474 0.000014629 0.000172492 5 1 -0.000062531 0.000002321 0.000014756 6 1 -0.000069393 0.000001775 0.000020160 7 6 -0.000682033 0.000002542 0.000114407 8 6 0.001384519 0.000011286 -0.000285024 9 1 0.000158146 -0.000006982 -0.000059457 10 1 0.000078363 -0.000007651 0.000012781 11 6 -0.000750858 -0.000012454 0.000172546 12 1 -0.000069425 -0.000001573 0.000020152 13 1 -0.000062602 -0.000002132 0.000014787 14 6 -0.000681996 -0.000000646 0.000114318 15 1 -0.000056354 0.000000510 0.000009980 16 1 -0.000056390 -0.000000360 0.000010009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384519 RMS 0.000360415 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006566425 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79308 # 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 1.991017 -0.666526 -0.418525 2 1 0 2.393371 -1.265550 0.386314 3 1 0 1.578980 -1.260488 -1.223350 4 6 0 -0.749538 -1.504980 0.658628 5 1 0 -0.200984 -1.117829 1.505928 6 1 0 -0.771414 -2.584087 0.622187 7 6 0 -1.340467 -0.732287 -0.256714 8 6 0 1.993030 0.661140 -0.418082 9 1 0 2.397198 1.258402 0.387156 10 1 0 1.582800 1.256885 -1.222512 11 6 0 -0.745430 1.507025 0.658524 12 1 0 -0.764236 2.586184 0.621928 13 1 0 -0.198139 1.118438 1.505984 14 6 0 -1.338380 0.735884 -0.256819 15 1 0 -1.877258 1.187196 -1.095566 16 1 0 -1.880779 -1.182186 -1.095298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 3.061683 3.163757 3.003933 0.000000 5 H 2.951621 2.829494 3.261531 1.081071 0.000000 6 H 3.520106 3.436574 3.268375 1.079944 1.804523 7 C 3.336059 3.826146 3.120345 1.335702 2.134003 8 C 1.327667 2.125901 2.124276 3.656919 3.417637 9 H 2.125901 2.523955 3.099681 4.196656 3.694411 10 H 2.124276 3.099681 2.517377 4.075093 4.033056 11 C 3.656843 4.196825 4.074735 3.012007 2.811472 12 H 4.387948 4.986166 4.867505 4.091355 3.849471 13 H 3.417928 3.694994 4.033201 2.811472 2.236269 14 C 3.616322 4.283143 3.664788 2.491234 2.799500 15 H 4.342606 5.142976 4.237107 3.405402 3.858861 16 H 3.964181 4.524431 3.463014 2.111908 3.097132 6 7 8 9 10 6 H 0.000000 7 C 2.127310 0.000000 8 C 4.388144 3.616611 0.000000 9 H 4.985987 4.283404 1.080964 0.000000 10 H 4.868090 3.665387 1.081808 1.803962 0.000000 11 C 4.091355 2.491234 3.061660 3.164105 3.003585 12 H 5.170276 3.480848 3.519934 3.436973 3.267656 13 H 3.849472 2.799500 2.951672 2.829688 3.261226 14 C 3.480848 1.468172 3.336148 3.826522 3.120464 15 H 4.289072 2.162460 3.964196 4.524877 3.463087 16 H 2.479066 1.094335 4.343140 5.143464 4.238116 11 12 13 14 15 11 C 0.000000 12 H 1.079944 0.000000 13 H 1.081071 1.804522 0.000000 14 C 1.335702 2.127310 2.134003 0.000000 15 H 2.111908 2.479066 3.097132 1.094335 0.000000 16 H 3.405402 4.289073 3.858862 2.162460 2.369385 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799996 2.4777435 1.7837831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9909899847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.727827716048E-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=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177423 -0.000020101 -0.000218632 2 1 0.000138895 0.000010145 -0.000062616 3 1 0.000062742 0.000010988 0.000026709 4 6 -0.000608008 0.000009861 0.000115809 5 1 -0.000047559 0.000001505 0.000007625 6 1 -0.000055660 0.000001231 0.000013771 7 6 -0.000612938 0.000002916 0.000105573 8 6 0.001177480 0.000016760 -0.000218487 9 1 0.000138863 -0.000010530 -0.000062601 10 1 0.000062711 -0.000011181 0.000026729 11 6 -0.000608356 -0.000008095 0.000115876 12 1 -0.000055680 -0.000001066 0.000013760 13 1 -0.000047632 -0.000001363 0.000007668 14 6 -0.000612853 -0.000001217 0.000105451 15 1 -0.000054690 0.000000365 0.000011662 16 1 -0.000054739 -0.000000219 0.000011703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177480 RMS 0.000305607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011460962 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05433 # 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 2.011544 -0.666536 -0.422093 2 1 0 2.424961 -1.265553 0.377173 3 1 0 1.588328 -1.260507 -1.221146 4 6 0 -0.759915 -1.504781 0.660339 5 1 0 -0.209710 -1.117517 1.506514 6 1 0 -0.782634 -2.583904 0.624668 7 6 0 -1.351365 -0.732280 -0.254760 8 6 0 2.013556 0.661091 -0.421648 9 1 0 2.428788 1.258315 0.378019 10 1 0 1.592147 1.256878 -1.220303 11 6 0 -0.755814 1.506856 0.660236 12 1 0 -0.775460 2.586034 0.624407 13 1 0 -0.206882 1.118153 1.506579 14 6 0 -1.349276 0.735907 -0.254868 15 1 0 -1.889294 1.187273 -1.092857 16 1 0 -1.892827 -1.182230 -1.092579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 3.091164 3.206376 3.018924 0.000000 5 H 2.976050 2.870333 3.270094 1.081070 0.000000 6 H 3.546751 3.476776 3.283272 1.079951 1.804490 7 C 3.367711 3.865793 3.139223 1.335655 2.133980 8 C 1.327629 2.125871 2.124278 3.681554 3.438628 9 H 2.125870 2.523871 3.099704 4.228739 3.725553 10 H 2.124277 3.099705 2.517388 4.086046 4.039798 11 C 3.681486 4.228913 4.085694 3.011639 2.811005 12 H 4.409281 5.013835 4.877441 4.091002 3.848958 13 H 3.438939 3.726152 4.039961 2.811005 2.235672 14 C 3.645534 4.318586 3.680880 2.491110 2.799332 15 H 4.370705 5.175919 4.254637 3.405340 3.858729 16 H 3.994947 4.561842 3.484408 2.111930 3.097152 6 7 8 9 10 6 H 0.000000 7 C 2.127289 0.000000 8 C 4.409473 3.645824 0.000000 9 H 5.013653 4.318847 1.081000 0.000000 10 H 4.878023 3.681479 1.081849 1.804053 0.000000 11 C 4.091002 2.491110 3.091149 3.206729 3.018582 12 H 5.169943 3.480777 3.546582 3.477175 3.282555 13 H 3.848959 2.799332 2.976123 2.870549 3.269806 14 C 3.480777 1.468189 3.367796 3.866164 3.139338 15 H 4.289098 2.162512 3.994950 4.562275 3.484468 16 H 2.479144 1.094338 4.371248 5.176415 4.255656 11 12 13 14 15 11 C 0.000000 12 H 1.079951 0.000000 13 H 1.081069 1.804489 0.000000 14 C 1.335655 2.127289 2.133980 0.000000 15 H 2.111930 2.479144 3.097152 1.094338 0.000000 16 H 3.405340 4.289098 3.858729 2.162512 2.369506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816077 2.4344556 1.7611262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7246837408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726228731421E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001021 -0.000028045 -0.000162928 2 1 0.000120359 0.000015875 -0.000071073 3 1 0.000051255 0.000016595 0.000044270 4 6 -0.000489545 0.000006508 0.000068975 5 1 -0.000035184 0.000000732 0.000001187 6 1 -0.000044521 0.000000845 0.000008744 7 6 -0.000550654 0.000002479 0.000097394 8 6 0.001001104 0.000025207 -0.000162796 9 1 0.000120312 -0.000016193 -0.000071062 10 1 0.000051207 -0.000016767 0.000044283 11 6 -0.000489873 -0.000005079 0.000069062 12 1 -0.000044531 -0.000000713 0.000008730 13 1 -0.000035263 -0.000000628 0.000001246 14 6 -0.000550510 -0.000000961 0.000097234 15 1 -0.000052558 0.000000126 0.000013337 16 1 -0.000052618 0.000000018 0.000013396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001104 RMS 0.000259606 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020496174 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31557 # 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 2.031903 -0.666548 -0.425137 2 1 0 2.459008 -1.265568 0.366966 3 1 0 1.594972 -1.260505 -1.216869 4 6 0 -0.769638 -1.504622 0.661398 5 1 0 -0.216894 -1.117286 1.505890 6 1 0 -0.793109 -2.583759 0.626392 7 6 0 -1.362794 -0.732271 -0.252664 8 6 0 2.033915 0.661046 -0.424689 9 1 0 2.462835 1.258232 0.367817 10 1 0 1.598790 1.256858 -1.216021 11 6 0 -0.765544 1.506726 0.661298 12 1 0 -0.785935 2.585920 0.626127 13 1 0 -0.214091 1.117944 1.505969 14 6 0 -1.360701 0.735929 -0.252776 15 1 0 -1.902843 1.187334 -1.089379 16 1 0 -1.906396 -1.182256 -1.089085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081051 0.000000 3 H 1.081911 1.804194 0.000000 4 C 3.119544 3.250844 3.029663 0.000000 5 H 2.998186 2.911973 3.273650 1.081074 0.000000 6 H 3.572408 3.518692 3.294168 1.079960 1.804463 7 C 3.399711 3.908263 3.155488 1.335616 2.133971 8 C 1.327596 2.125855 2.124283 3.705349 3.457708 9 H 2.125855 2.523803 3.099750 4.262445 3.757558 10 H 2.124283 3.099751 2.517367 4.093889 4.042533 11 C 3.705289 4.262625 4.093545 3.011351 2.810656 12 H 4.429889 5.042894 4.884704 4.090727 3.848574 13 H 3.458044 3.758179 4.042719 2.810656 2.235232 14 C 3.675107 4.356632 3.694757 2.491012 2.799215 15 H 4.400036 5.211853 4.271168 3.405291 3.858642 16 H 4.027031 4.602583 3.504572 2.111949 3.097181 6 7 8 9 10 6 H 0.000000 7 C 2.127273 0.000000 8 C 4.430079 3.675399 0.000000 9 H 5.042711 4.356895 1.081050 0.000000 10 H 4.885285 3.695359 1.081911 1.804194 0.000000 11 C 4.090727 2.491012 3.119537 3.251201 3.029329 12 H 5.169684 3.480722 3.572242 3.519089 3.293452 13 H 3.848575 2.799215 2.998288 2.912216 3.273388 14 C 3.480723 1.468202 3.399791 3.908627 3.155598 15 H 4.289117 2.162551 4.027016 4.602998 3.504612 16 H 2.479210 1.094344 4.400595 5.212362 4.272203 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.081074 1.804462 0.000000 14 C 1.335616 2.127273 2.133972 0.000000 15 H 2.111949 2.479210 3.097181 1.094344 0.000000 16 H 3.405290 4.289117 3.858642 2.162551 2.369593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842523 2.3927708 1.7388598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4673199869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724858198579E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851882 -0.000040740 -0.000116347 2 1 0.000100830 0.000024863 -0.000086850 3 1 0.000045211 0.000025363 0.000067659 4 6 -0.000391798 0.000005283 0.000029921 5 1 -0.000025290 0.000000035 -0.000004900 6 1 -0.000035471 0.000000657 0.000004823 7 6 -0.000495242 0.000001080 0.000090305 8 6 0.000852002 0.000038327 -0.000116224 9 1 0.000100756 -0.000025107 -0.000086847 10 1 0.000045138 -0.000025536 0.000067665 11 6 -0.000392114 -0.000004125 0.000030032 12 1 -0.000035475 -0.000000549 0.000004805 13 1 -0.000025367 0.000000035 -0.000004816 14 6 -0.000495039 0.000000270 0.000090098 15 1 -0.000049979 -0.000000231 0.000015298 16 1 -0.000050045 0.000000373 0.000015381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852002 RMS 0.000221643 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036682935 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57677 # 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 2.051932 -0.666562 -0.427576 2 1 0 2.495871 -1.265595 0.355303 3 1 0 1.598205 -1.260480 -1.209959 4 6 0 -0.778590 -1.504498 0.661741 5 1 0 -0.222323 -1.117119 1.503913 6 1 0 -0.802753 -2.583648 0.627327 7 6 0 -1.374702 -0.732259 -0.250444 8 6 0 2.053945 0.661003 -0.427126 9 1 0 2.499698 1.258155 0.356158 10 1 0 1.602023 1.256824 -1.209106 11 6 0 -0.774504 1.506627 0.661644 12 1 0 -0.795579 2.585836 0.627057 13 1 0 -0.219551 1.117795 1.504012 14 6 0 -1.372603 0.735950 -0.250561 15 1 0 -1.917930 1.187384 -1.085087 16 1 0 -1.921511 -1.182265 -1.084772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081121 0.000000 3 H 1.082002 1.804404 0.000000 4 C 3.146523 3.297435 3.035122 0.000000 5 H 3.017597 2.954646 3.271082 1.081087 0.000000 6 H 3.596841 3.562609 3.300151 1.079969 1.804441 7 C 3.431838 3.953822 3.168259 1.335584 2.133978 8 C 1.327567 2.125859 2.124294 3.728040 3.474482 9 H 2.125858 2.523754 3.099828 4.298001 3.790603 10 H 2.124293 3.099829 2.517307 4.097840 4.040337 11 C 3.727989 4.298188 4.097503 3.011128 2.810403 12 H 4.449569 5.073560 4.888658 4.090517 3.848295 13 H 3.474852 3.791252 4.040552 2.810403 2.234916 14 C 3.704837 4.397538 3.705655 2.490935 2.799141 15 H 4.430490 5.251045 4.286122 3.405251 3.858593 16 H 4.060308 4.646937 3.522810 2.111968 3.097220 6 7 8 9 10 6 H 0.000000 7 C 2.127263 0.000000 8 C 4.449759 3.705134 0.000000 9 H 5.073379 4.397806 1.081120 0.000000 10 H 4.889240 3.706262 1.082002 1.804404 0.000000 11 C 4.090517 2.490935 3.146526 3.297797 3.034797 12 H 5.169489 3.480682 3.596674 3.563000 3.299434 13 H 3.848296 2.799141 3.017736 2.954925 3.270852 14 C 3.480682 1.468211 3.431912 3.954178 3.168362 15 H 4.289134 2.162581 4.060268 4.647326 3.522822 16 H 2.479270 1.094353 4.431070 5.251573 4.287179 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.081086 1.804440 0.000000 14 C 1.335584 2.127263 2.133978 0.000000 15 H 2.111968 2.479270 3.097220 1.094353 0.000000 16 H 3.405251 4.289134 3.858594 2.162581 2.369652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881009 2.3529579 1.7171425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2215291672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723671801821E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727098 -0.000060340 -0.000077449 2 1 0.000077917 0.000038573 -0.000112415 3 1 0.000046612 0.000038729 0.000099522 4 6 -0.000312115 0.000006270 -0.000003195 5 1 -0.000017754 -0.000000648 -0.000010947 6 1 -0.000028147 0.000000656 0.000001762 7 6 -0.000446540 -0.000001456 0.000084824 8 6 0.000727276 0.000058283 -0.000077329 9 1 0.000077802 -0.000038727 -0.000112422 10 1 0.000046498 -0.000038930 0.000099518 11 6 -0.000312438 -0.000005324 -0.000003049 12 1 -0.000028144 -0.000000567 0.000001738 13 1 -0.000017829 0.000000688 -0.000010827 14 6 -0.000446272 0.000002648 0.000084560 15 1 -0.000046947 -0.000000744 0.000017795 16 1 -0.000047018 0.000000888 0.000017914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727276 RMS 0.000191470 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064436405 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83793 # 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 2.071421 -0.666578 -0.429335 2 1 0 2.535768 -1.265637 0.341728 3 1 0 1.597366 -1.260427 -1.199802 4 6 0 -0.786652 -1.504401 0.661317 5 1 0 -0.225825 -1.117000 1.500475 6 1 0 -0.811469 -2.583562 0.627453 7 6 0 -1.386989 -0.732246 -0.248127 8 6 0 2.073433 0.660964 -0.428883 9 1 0 2.539595 1.258085 0.342588 10 1 0 1.601184 1.256772 -1.198945 11 6 0 -0.782576 1.506554 0.661224 12 1 0 -0.804291 2.585776 0.627175 13 1 0 -0.223093 1.117688 1.500602 14 6 0 -1.384881 0.735971 -0.248252 15 1 0 -1.934487 1.187426 -1.079970 16 1 0 -1.938107 -1.182262 -1.079625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804699 0.000000 4 C 3.171758 3.346284 3.034275 0.000000 5 H 3.033873 2.998530 3.261302 1.081107 0.000000 6 H 3.619763 3.608679 3.300308 1.079978 1.804426 7 C 3.463776 4.002557 3.176639 1.335559 2.133998 8 C 1.327543 2.125884 2.124312 3.749323 3.488576 9 H 2.125883 2.523725 3.099946 4.335532 3.824824 10 H 2.124311 3.099947 2.517203 4.097122 4.032322 11 C 3.749282 4.335726 4.096794 3.010957 2.810222 12 H 4.468080 5.105962 4.888668 4.090357 3.848094 13 H 3.488990 3.825511 4.032577 2.810222 2.234690 14 C 3.734428 4.441396 3.712795 2.490875 2.799100 15 H 4.461832 5.293573 4.298875 3.405222 3.858575 16 H 4.094523 4.694971 3.538378 2.111990 3.097270 6 7 8 9 10 6 H 0.000000 7 C 2.127260 0.000000 8 C 4.468272 3.734733 0.000000 9 H 5.105785 4.441669 1.081216 0.000000 10 H 4.889253 3.713411 1.082129 1.804700 0.000000 11 C 4.090357 2.490875 3.171773 3.346653 3.033962 12 H 5.169344 3.480655 3.619593 3.609062 3.299586 13 H 3.848094 2.799100 3.034063 2.998858 3.261116 14 C 3.480655 1.468218 3.463840 4.002900 3.176733 15 H 4.289150 2.162604 4.094447 4.695324 3.538351 16 H 2.479328 1.094364 4.462443 5.294129 4.299965 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.081107 1.804425 0.000000 14 C 1.335559 2.127260 2.133998 0.000000 15 H 2.111989 2.479328 3.097270 1.094364 0.000000 16 H 3.405222 4.289150 3.858576 2.162604 2.369690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933192 2.3153491 1.6961735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9905074444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722628868623E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.000624156 -0.000088917 -0.000045086 2 1 0.000048750 0.000058409 -0.000149820 3 1 0.000057986 0.000058078 0.000142055 4 6 -0.000248309 0.000009259 -0.000031765 5 1 -0.000012424 -0.000001381 -0.000017127 6 1 -0.000022272 0.000000812 -0.000000642 7 6 -0.000404291 -0.000005154 0.000081293 8 6 0.000624419 0.000087151 -0.000044962 9 1 0.000048578 -0.000058444 -0.000149840 10 1 0.000057814 -0.000058345 0.000142037 11 6 -0.000248652 -0.000008465 -0.000031568 12 1 -0.000022264 -0.000000736 -0.000000673 13 1 -0.000012490 0.000001392 -0.000016950 14 6 -0.000403946 0.000006190 0.000080951 15 1 -0.000043492 -0.000001439 0.000020961 16 1 -0.000043561 0.000001589 0.000021135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624419 RMS 0.000169644 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106128539 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09905 # 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 2.090130 -0.666594 -0.430366 2 1 0 2.578629 -1.265692 0.325773 3 1 0 1.592029 -1.260344 -1.185827 4 6 0 -0.793724 -1.504324 0.660106 5 1 0 -0.227327 -1.116917 1.495549 6 1 0 -0.819175 -2.583497 0.626770 7 6 0 -1.399504 -0.732231 -0.245747 8 6 0 2.092143 0.660927 -0.429911 9 1 0 2.582456 1.258022 0.326637 10 1 0 1.595847 1.256702 -1.184966 11 6 0 -0.789660 1.506498 0.660020 12 1 0 -0.811989 2.585734 0.626482 13 1 0 -0.224651 1.117611 1.495714 14 6 0 -1.397382 0.735991 -0.245883 15 1 0 -1.952317 1.187461 -1.074063 16 1 0 -1.955993 -1.182249 -1.073676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081340 0.000000 3 H 1.082296 1.805088 0.000000 4 C 3.194924 3.397277 3.026353 0.000000 5 H 3.046727 3.043666 3.243517 1.081135 0.000000 6 H 3.640894 3.656813 3.293956 1.079988 1.804417 7 C 3.495130 4.054227 3.179925 1.335539 2.134031 8 C 1.327522 2.125932 2.124336 3.768909 3.499723 9 H 2.125931 2.523717 3.100107 4.374969 3.860255 10 H 2.124336 3.100107 2.517049 4.091162 4.017858 11 C 3.768880 4.375171 4.090844 3.010825 2.810094 12 H 4.485182 5.140058 4.884269 4.090237 3.847951 13 H 3.500197 3.860993 4.018166 2.810094 2.234529 14 C 3.763511 4.488005 3.715566 2.490829 2.799085 15 H 4.493690 5.339193 4.308902 3.405201 3.858582 16 H 4.129268 4.746390 3.550653 2.112014 3.097332 6 7 8 9 10 6 H 0.000000 7 C 2.127264 0.000000 8 C 4.485380 3.763828 0.000000 9 H 5.139888 4.488288 1.081339 0.000000 10 H 4.884859 3.716196 1.082296 1.805088 0.000000 11 C 4.090237 2.490829 3.194953 3.397653 3.026055 12 H 5.169236 3.480639 3.640718 3.657182 3.293226 13 H 3.847951 2.799085 3.046986 3.044060 3.243393 14 C 3.480639 1.468224 3.495180 4.054553 3.180005 15 H 4.289169 2.162621 4.129144 4.746694 3.550572 16 H 2.479389 1.094378 4.494344 5.339786 4.310038 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.081135 1.804415 0.000000 14 C 1.335539 2.127264 2.134031 0.000000 15 H 2.112013 2.479389 3.097332 1.094377 0.000000 16 H 3.405201 4.289169 3.858583 2.162622 2.369713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000255 2.2802826 1.6761675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7775500155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721692337448E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540765 -0.000127144 -0.000018412 2 1 0.000010882 0.000084823 -0.000198866 3 1 0.000081474 0.000083857 0.000195157 4 6 -0.000198435 0.000013760 -0.000056540 5 1 -0.000009036 -0.000002170 -0.000023347 6 1 -0.000017641 0.000001079 -0.000002533 7 6 -0.000368198 -0.000009798 0.000079686 8 6 0.000541137 0.000125613 -0.000018276 9 1 0.000010632 -0.000084703 -0.000198904 10 1 0.000081224 -0.000084236 0.000195121 11 6 -0.000198818 -0.000013062 -0.000056268 12 1 -0.000017622 -0.000001011 -0.000002578 13 1 -0.000009089 0.000002151 -0.000023083 14 6 -0.000367757 0.000010675 0.000079232 15 1 -0.000039728 -0.000002281 0.000024676 16 1 -0.000039792 0.000002446 0.000024935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541137 RMS 0.000157499 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169620501 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36015 # 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 2.107858 -0.666610 -0.430672 2 1 0 2.623996 -1.265760 0.307046 3 1 0 1.582233 -1.260230 -1.167650 4 6 0 -0.799774 -1.504265 0.658146 5 1 0 -0.226923 -1.116861 1.489224 6 1 0 -0.825847 -2.583450 0.625329 7 6 0 -1.412061 -0.732216 -0.243338 8 6 0 2.109870 0.660893 -0.430215 9 1 0 2.627822 1.257967 0.307914 10 1 0 1.586049 1.256610 -1.166785 11 6 0 -0.795725 1.506456 0.658068 12 1 0 -0.818646 2.585706 0.625026 13 1 0 -0.224322 1.117556 1.489443 14 6 0 -1.409920 0.736011 -0.243489 15 1 0 -1.971099 1.187493 -1.067465 16 1 0 -1.974853 -1.182228 -1.067019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081484 0.000000 3 H 1.082498 1.805555 0.000000 4 C 3.215822 3.449979 3.011153 0.000000 5 H 3.056129 3.089895 3.217542 1.081171 0.000000 6 H 3.660059 3.706619 3.280934 1.079999 1.804413 7 C 3.525510 4.108204 3.177884 1.335525 2.134074 8 C 1.327504 2.125998 2.124364 3.786617 3.507885 9 H 2.125998 2.523730 3.100300 4.415994 3.896777 10 H 2.124364 3.100300 2.516843 4.079823 3.996826 11 C 3.786603 4.416207 4.079519 3.010724 2.810009 12 H 4.500720 5.175585 4.875359 4.090148 3.847853 13 H 3.508440 3.897585 3.997205 2.810008 2.234419 14 C 3.791720 4.536810 3.713762 2.490795 2.799091 15 H 4.525604 5.387265 4.315964 3.405186 3.858608 16 H 4.164051 4.800462 3.559363 2.112040 3.097404 6 7 8 9 10 6 H 0.000000 7 C 2.127274 0.000000 8 C 4.500929 3.792054 0.000000 9 H 5.175429 4.537109 1.081483 0.000000 10 H 4.875959 3.714411 1.082498 1.805555 0.000000 11 C 4.090148 2.490795 3.215870 3.450366 3.010874 12 H 5.169161 3.480633 3.659870 3.706966 3.280190 13 H 3.847853 2.799091 3.056482 3.090380 3.217503 14 C 3.480633 1.468229 3.525539 4.108508 3.177944 15 H 4.289191 2.162636 4.163857 4.800699 3.559206 16 H 2.479451 1.094393 4.526320 5.387913 4.317164 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 H 1.081170 1.804411 0.000000 14 C 1.335525 2.127274 2.134074 0.000000 15 H 2.112039 2.479451 3.097402 1.094392 0.000000 16 H 3.405186 4.289191 3.858609 2.162636 2.369724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082430 2.2479877 1.6572970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5851388841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000422 -0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720829731949E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474692 -0.000172685 0.000003117 2 1 -0.000036130 0.000116227 -0.000255150 3 1 0.000117190 0.000114495 0.000254473 4 6 -0.000160642 0.000018941 -0.000077509 5 1 -0.000007202 -0.000002953 -0.000029164 6 1 -0.000014059 0.000001391 -0.000004016 7 6 -0.000337902 -0.000014798 0.000079496 8 6 0.000475194 0.000171340 0.000003271 9 1 -0.000036474 -0.000115920 -0.000255208 10 1 0.000116847 -0.000115029 0.000254418 11 6 -0.000161079 -0.000018272 -0.000077134 12 1 -0.000014038 -0.000001323 -0.000004076 13 1 -0.000007221 0.000002897 -0.000028774 14 6 -0.000337342 0.000015498 0.000078879 15 1 -0.000035897 -0.000003164 0.000028498 16 1 -0.000035937 0.000003357 0.000028880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475194 RMS 0.000155806 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248339861 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62127 # 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 2.124512 -0.666625 -0.430325 2 1 0 2.671061 -1.265838 0.285325 3 1 0 1.568595 -1.260085 -1.145197 4 6 0 -0.804871 -1.504220 0.655537 5 1 0 -0.224896 -1.116830 1.481718 6 1 0 -0.831554 -2.583417 0.623232 7 6 0 -1.424488 -0.732202 -0.240933 8 6 0 2.126524 0.660861 -0.429867 9 1 0 2.674886 1.257920 0.286197 10 1 0 1.572410 1.256496 -1.144329 11 6 0 -0.800840 1.506426 0.655472 12 1 0 -0.824333 2.585690 0.622911 13 1 0 -0.222395 1.117521 1.482011 14 6 0 -1.422321 0.736031 -0.241104 15 1 0 -1.990438 1.187521 -1.060328 16 1 0 -1.994297 -1.182203 -1.059803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.082718 1.806061 0.000000 4 C 3.234493 3.503710 2.989245 0.000000 5 H 3.062403 3.136898 3.183994 1.081211 0.000000 6 H 3.677281 3.757460 3.261788 1.080010 1.804414 7 C 3.554655 4.163560 3.170946 1.335514 2.134125 8 C 1.327488 2.126074 2.124386 3.802467 3.513335 9 H 2.126073 2.523761 3.100502 4.458086 3.934138 10 H 2.124385 3.100502 2.516584 4.063562 3.969775 11 C 3.802472 4.458313 4.063276 3.010649 2.809959 12 H 4.514704 5.212102 4.862334 4.090087 3.847796 13 H 3.513998 3.935041 3.970249 2.809958 2.234353 14 C 3.818805 4.586979 3.707754 2.490770 2.799114 15 H 4.557145 5.436849 4.320265 3.405177 3.858649 16 H 4.198410 4.856122 3.564766 2.112065 3.097480 6 7 8 9 10 6 H 0.000000 7 C 2.127287 0.000000 8 C 4.514929 3.819163 0.000000 9 H 5.211965 4.587299 1.081631 0.000000 10 H 4.862946 3.708428 1.082718 1.806061 0.000000 11 C 4.090086 2.490770 3.234563 3.504110 2.988990 12 H 5.169112 3.480635 3.677073 3.757776 3.261023 13 H 3.847794 2.799114 3.062880 3.137502 3.184070 14 C 3.480635 1.468234 3.554656 4.163834 3.170980 15 H 4.289215 2.162647 4.198122 4.856267 3.564506 16 H 2.479512 1.094409 4.557945 5.437571 4.321550 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 H 1.081209 1.804412 0.000000 14 C 1.335514 2.127288 2.134124 0.000000 15 H 2.112064 2.479511 3.097478 1.094408 0.000000 16 H 3.405177 4.289214 3.858651 2.162647 2.369727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178697 2.2184556 1.6396224 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4138735423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000416 -0.000001 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720014997081E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423686 -0.000219932 0.000019772 2 1 -0.000089582 0.000148822 -0.000310182 3 1 0.000162032 0.000146209 0.000311504 4 6 -0.000133133 0.000023744 -0.000094059 5 1 -0.000006408 -0.000003614 -0.000033909 6 1 -0.000011398 0.000001668 -0.000005135 7 6 -0.000312878 -0.000019343 0.000079862 8 6 0.000424323 0.000218729 0.000019951 9 1 -0.000090020 -0.000148308 -0.000310259 10 1 0.000161594 -0.000146925 0.000311429 11 6 -0.000133636 -0.000023056 -0.000093551 12 1 -0.000011373 -0.000001598 -0.000005215 13 1 -0.000006387 0.000003518 -0.000033366 14 6 -0.000312187 0.000019855 0.000079047 15 1 -0.000032312 -0.000003939 0.000031788 16 1 -0.000032322 0.000004169 0.000032323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424323 RMS 0.000162567 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333179539 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88242 # 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 2.140169 -0.666640 -0.429460 2 1 0 2.718842 -1.265924 0.260618 3 1 0 1.552249 -1.259915 -1.118752 4 6 0 -0.809190 -1.504188 0.652431 5 1 0 -0.221681 -1.116823 1.473339 6 1 0 -0.836468 -2.583398 0.620627 7 6 0 -1.436678 -0.732187 -0.238548 8 6 0 2.142180 0.660832 -0.429000 9 1 0 2.722665 1.257880 0.261493 10 1 0 1.556062 1.256362 -1.117881 11 6 0 -0.805182 1.506407 0.652381 12 1 0 -0.829219 2.585686 0.620282 13 1 0 -0.219308 1.117507 1.473729 14 6 0 -1.434477 0.736050 -0.238747 15 1 0 -2.009964 1.187546 -1.052828 16 1 0 -2.013959 -1.182174 -1.052197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806554 0.000000 4 C 3.251260 3.557710 2.961951 0.000000 5 H 3.066210 3.184274 3.144240 1.081253 0.000000 6 H 3.692832 3.808618 3.237749 1.080023 1.804417 7 C 3.582538 4.219288 3.160213 1.335504 2.134179 8 C 1.327473 2.126147 2.124392 3.816724 3.516644 9 H 2.126146 2.523807 3.100684 4.500651 3.972023 10 H 2.124392 3.100684 2.516280 4.043397 3.937868 11 C 3.816753 4.500894 4.043134 3.010598 2.809944 12 H 4.527344 5.249095 4.846058 4.090049 3.847776 13 H 3.517448 3.973048 3.938465 2.809942 2.234331 14 C 3.844737 4.637599 3.698489 2.490753 2.799152 15 H 4.588049 5.486918 4.322473 3.405172 3.858703 16 H 4.232063 4.912220 3.567677 2.112088 3.097557 6 7 8 9 10 6 H 0.000000 7 C 2.127303 0.000000 8 C 4.527591 3.845127 0.000000 9 H 5.248983 4.637947 1.081763 0.000000 10 H 4.846686 3.699196 1.082935 1.806555 0.000000 11 C 4.090049 2.490753 3.251357 3.558127 2.961726 12 H 5.169089 3.480643 3.692596 3.808895 3.236955 13 H 3.847774 2.799152 3.066847 3.185032 3.144465 14 C 3.480643 1.468240 3.582503 4.219523 3.160209 15 H 4.289238 2.162657 4.231653 4.912247 3.567283 16 H 2.479567 1.094424 4.588958 5.487737 4.323867 11 12 13 14 15 11 C 0.000000 12 H 1.080023 0.000000 13 H 1.081251 1.804414 0.000000 14 C 1.335504 2.127303 2.134178 0.000000 15 H 2.112086 2.479566 3.097554 1.094423 0.000000 16 H 3.405172 4.289238 3.858705 2.162657 2.369723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286871 2.1913728 1.6230483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2618349425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000406 -0.000001 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719230473940E-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 0.000385523 -0.000261830 0.000031592 2 1 -0.000144091 0.000177828 -0.000354336 3 1 0.000210147 0.000174223 0.000356581 4 6 -0.000114349 0.000027316 -0.000105371 5 1 -0.000006244 -0.000004059 -0.000037009 6 1 -0.000009536 0.000001854 -0.000005902 7 6 -0.000292304 -0.000022750 0.000079973 8 6 0.000386266 0.000260733 0.000031798 9 1 -0.000144613 -0.000177109 -0.000354427 10 1 0.000209627 -0.000175125 0.000356497 11 6 -0.000114932 -0.000026561 -0.000104702 12 1 -0.000009505 -0.000001778 -0.000006007 13 1 -0.000006175 0.000003918 -0.000036280 14 6 -0.000291462 0.000023062 0.000078910 15 1 -0.000029189 -0.000004480 0.000033980 16 1 -0.000029164 0.000004758 0.000034703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386266 RMS 0.000173001 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420189035 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139778 -0.666640 -0.429396 2 1 0 2.719415 -1.265915 0.258670 3 1 0 1.550899 -1.259892 -1.116690 4 6 0 -0.809140 -1.504186 0.652483 5 1 0 -0.221966 -1.116821 1.473581 6 1 0 -0.836389 -2.583397 0.620668 7 6 0 -1.436312 -0.732189 -0.238674 8 6 0 2.141789 0.660833 -0.428936 9 1 0 2.723238 1.257871 0.259545 10 1 0 1.554711 1.256342 -1.115818 11 6 0 -0.805131 1.506405 0.652433 12 1 0 -0.829142 2.585684 0.620323 13 1 0 -0.219589 1.117505 1.473969 14 6 0 -1.434111 0.736051 -0.238871 15 1 0 -2.009293 1.187547 -1.053119 16 1 0 -2.013284 -1.182177 -1.052489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804738 0.000000 4 C 3.250856 3.558449 2.959635 0.000000 5 H 3.066239 3.185900 3.142137 1.081215 0.000000 6 H 3.692447 3.809271 3.235618 1.080024 1.804390 7 C 3.581772 4.219275 3.157976 1.335472 2.134102 8 C 1.327475 2.125749 2.123992 3.816380 3.516669 9 H 2.125749 2.523789 3.099602 4.501228 3.973320 10 H 2.123992 3.099602 2.516238 4.041683 3.936175 11 C 3.816409 4.501470 4.041420 3.010594 2.809925 12 H 4.527031 5.249558 4.844612 4.090046 3.847759 13 H 3.517469 3.974341 3.936770 2.809924 2.234327 14 C 3.844025 4.637585 3.696571 2.490735 2.799093 15 H 4.587138 5.486433 4.320760 3.405125 3.858608 16 H 4.231070 4.911679 3.565608 2.112009 3.097438 6 7 8 9 10 6 H 0.000000 7 C 2.127286 0.000000 8 C 4.527278 3.844414 0.000000 9 H 5.249447 4.637932 1.080992 0.000000 10 H 4.845239 3.697277 1.082174 1.804739 0.000000 11 C 4.090045 2.490735 3.250953 3.558865 2.959409 12 H 5.169086 3.480634 3.692212 3.809547 3.234825 13 H 3.847758 2.799093 3.066872 3.186653 3.142358 14 C 3.480634 1.468241 3.581738 4.219510 3.157974 15 H 4.289206 2.162641 4.230664 4.911709 3.565220 16 H 2.479506 1.094387 4.588043 5.487250 4.322150 11 12 13 14 15 11 C 0.000000 12 H 1.080024 0.000000 13 H 1.081214 1.804388 0.000000 14 C 1.335472 2.127286 2.134102 0.000000 15 H 2.112009 2.479506 3.097437 1.094387 0.000000 16 H 3.405124 4.289204 3.858610 2.162640 2.369728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288931 2.1921495 1.6234438 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2731422612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.719215625413E-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 0.000389094 -0.000000871 0.000027684 2 1 0.000103248 0.000000226 -0.000059058 3 1 -0.000037598 0.000000810 0.000063634 4 6 -0.000103590 0.000000688 -0.000083956 5 1 0.000007481 -0.000000029 -0.000018580 6 1 -0.000009933 0.000000027 -0.000006004 7 6 -0.000306985 0.000000300 0.000059937 8 6 0.000389067 -0.000000232 0.000027741 9 1 0.000103242 -0.000000492 -0.000059049 10 1 -0.000037605 -0.000000730 0.000063643 11 6 -0.000104247 -0.000000379 -0.000083491 12 1 -0.000009864 0.000000002 -0.000006064 13 1 0.000007173 0.000000012 -0.000018341 14 6 -0.000305999 0.000000553 0.000059154 15 1 -0.000041578 0.000000038 0.000016246 16 1 -0.000041906 0.000000078 0.000016506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389094 RMS 0.000109848 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 = 0.0007625435 Magnitude of analytic gradient = 0.0007610458 Magnitude of difference = 0.0000048473 Angle between gradients (degrees)= 0.3467 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693019419 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14363 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155085 -0.666654 -0.428234 2 1 0 2.766358 -1.266015 0.233195 3 1 0 1.534700 -1.259728 -1.088921 4 6 0 -0.813005 -1.504168 0.648998 5 1 0 -0.217820 -1.116840 1.464432 6 1 0 -0.840855 -2.583392 0.617676 7 6 0 -1.448617 -0.732174 -0.236197 8 6 0 2.157094 0.660803 -0.427771 9 1 0 2.770178 1.257849 0.234076 10 1 0 1.538509 1.256213 -1.088044 11 6 0 -0.809027 1.506398 0.648969 12 1 0 -0.833569 2.585692 0.617299 13 1 0 -0.215611 1.117514 1.464949 14 6 0 -1.446371 0.736070 -0.236430 15 1 0 -2.029390 1.187569 -1.045152 16 1 0 -2.033562 -1.182143 -1.044383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806934 0.000000 4 C 3.266714 3.611295 2.931184 0.000000 5 H 3.068473 3.231643 3.100219 1.081296 0.000000 6 H 3.707218 3.859442 3.210580 1.080037 1.804423 7 C 3.609409 4.274498 3.147322 1.335495 2.134237 8 C 1.327459 2.126196 2.124367 3.829885 3.518616 9 H 2.126195 2.523867 3.100794 4.543138 4.010119 10 H 2.124366 3.100794 2.515944 4.020776 3.902718 11 C 3.829945 4.543404 4.020545 3.010569 2.809961 12 H 4.539047 5.286082 4.827748 4.090035 3.847795 13 H 3.519602 4.011305 3.903476 2.809959 2.234355 14 C 3.869742 4.687855 3.687376 2.490743 2.799204 15 H 4.618285 5.536556 4.323647 3.405171 3.858769 16 H 4.264989 4.967743 3.569384 2.112107 3.097634 6 7 8 9 10 6 H 0.000000 7 C 2.127318 0.000000 8 C 4.539323 3.870173 0.000000 9 H 5.286004 4.688239 1.081840 0.000000 10 H 4.828397 3.688123 1.083107 1.806935 0.000000 11 C 4.090034 2.490743 3.266845 3.611734 2.930995 12 H 5.169089 3.480657 3.706944 3.859666 3.209745 13 H 3.847792 2.799204 3.069316 3.232597 3.100637 14 C 3.480657 1.468246 3.609326 4.274683 3.147269 15 H 4.289261 2.162665 4.264421 4.967617 3.568817 16 H 2.479614 1.094439 4.619335 5.537503 4.325180 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 H 1.081293 1.804419 0.000000 14 C 1.335494 2.127318 2.134235 0.000000 15 H 2.112105 2.479613 3.097629 1.094438 0.000000 16 H 3.405170 4.289260 3.858771 2.162666 2.369716 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403858 2.1661346 1.6073219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1246469052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718467300511E-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=1.88D-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 0.000357988 -0.000285874 0.000038410 2 1 -0.000186218 0.000194613 -0.000372657 3 1 0.000247481 0.000189994 0.000374835 4 6 -0.000103195 0.000029610 -0.000111060 5 1 -0.000006631 -0.000004296 -0.000038410 6 1 -0.000008373 0.000001961 -0.000006308 7 6 -0.000274773 -0.000025024 0.000079548 8 6 0.000358765 0.000284855 0.000038642 9 1 -0.000186781 -0.000193734 -0.000372744 10 1 0.000246923 -0.000191045 0.000374764 11 6 -0.000103868 -0.000028734 -0.000110193 12 1 -0.000008336 -0.000001873 -0.000006445 13 1 -0.000006500 0.000004101 -0.000037453 14 6 -0.000273751 0.000025106 0.000078170 15 1 -0.000026402 -0.000004780 0.000034973 16 1 -0.000026330 0.000005121 0.000035928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374835 RMS 0.000179129 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462226072 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154630 -0.666654 -0.428162 2 1 0 2.766851 -1.266004 0.231020 3 1 0 1.533308 -1.259704 -1.086625 4 6 0 -0.812962 -1.504166 0.649075 5 1 0 -0.218187 -1.116837 1.464754 6 1 0 -0.840779 -2.583390 0.617737 7 6 0 -1.448175 -0.732176 -0.236356 8 6 0 2.156640 0.660805 -0.427699 9 1 0 2.770671 1.257837 0.231901 10 1 0 1.537116 1.256191 -1.085748 11 6 0 -0.808982 1.506396 0.649045 12 1 0 -0.833495 2.585691 0.617360 13 1 0 -0.215972 1.117512 1.465268 14 6 0 -1.445931 0.736070 -0.236589 15 1 0 -2.028573 1.187571 -1.045529 16 1 0 -2.032737 -1.182147 -1.044763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804953 0.000000 4 C 3.266262 3.612001 2.928719 0.000000 5 H 3.068560 3.233389 3.098013 1.081256 0.000000 6 H 3.706786 3.860059 3.208315 1.080038 1.804394 7 C 3.608503 4.274326 3.144914 1.335460 2.134154 8 C 1.327460 2.125761 2.123930 3.829500 3.518692 9 H 2.125760 2.523844 3.099612 4.543690 4.011518 10 H 2.123930 3.099611 2.515898 4.018961 3.900950 11 C 3.829559 4.543955 4.018729 3.010564 2.809941 12 H 4.538696 5.286520 4.826218 4.090031 3.847778 13 H 3.519671 4.012698 3.901704 2.809940 2.234350 14 C 3.868899 4.687695 3.685314 2.490724 2.799141 15 H 4.617194 5.535855 4.321786 3.405119 3.858668 16 H 4.263799 4.966961 3.567134 2.112022 3.097505 6 7 8 9 10 6 H 0.000000 7 C 2.127299 0.000000 8 C 4.538971 3.869328 0.000000 9 H 5.286442 4.688078 1.080997 0.000000 10 H 4.826866 3.686060 1.082277 1.804954 0.000000 11 C 4.090030 2.490724 3.266392 3.612437 2.928530 12 H 5.169086 3.480647 3.706514 3.860283 3.207483 13 H 3.847775 2.799142 3.069396 3.234335 3.098424 14 C 3.480647 1.468248 3.608421 4.274512 3.144864 15 H 4.289226 2.162648 4.263238 4.966840 3.566576 16 H 2.479547 1.094399 4.618238 5.536797 4.323312 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 H 1.081254 1.804392 0.000000 14 C 1.335460 2.127299 2.134154 0.000000 15 H 2.112021 2.479547 3.097504 1.094399 0.000000 16 H 3.405118 4.289224 3.858669 2.162648 2.369722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405678 2.1670159 1.6077814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1372367233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.718449805989E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-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 0.000361922 -0.000001031 0.000033238 2 1 0.000098776 0.000000376 -0.000063328 3 1 -0.000037651 0.000000964 0.000068695 4 6 -0.000090999 0.000000433 -0.000087180 5 1 0.000008081 -0.000000084 -0.000018773 6 1 -0.000008777 0.000000004 -0.000006359 7 6 -0.000291345 0.000000235 0.000057588 8 6 0.000361870 0.000000002 0.000033324 9 1 0.000098765 -0.000000626 -0.000063315 10 1 -0.000037665 -0.000000888 0.000068710 11 6 -0.000091795 -0.000000158 -0.000086597 12 1 -0.000008688 0.000000022 -0.000006436 13 1 0.000007701 0.000000065 -0.000018472 14 6 -0.000290112 0.000000574 0.000056594 15 1 -0.000039838 0.000000027 0.000015990 16 1 -0.000040246 0.000000085 0.000016320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361922 RMS 0.000103694 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 = 0.0007206226 Magnitude of analytic gradient = 0.0007184131 Magnitude of difference = 0.0000063882 Angle between gradients (degrees)= 0.4773 Pt 36 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 = 0.765792993 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40485 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169572 -0.666668 -0.426836 2 1 0 2.812984 -1.266105 0.203403 3 1 0 1.517208 -1.259534 -1.056439 4 6 0 -0.816593 -1.504157 0.645416 5 1 0 -0.213804 -1.116879 1.455323 6 1 0 -0.844983 -2.583396 0.614546 7 6 0 -1.460342 -0.732162 -0.233863 8 6 0 2.171578 0.660776 -0.426368 9 1 0 2.816797 1.257821 0.204293 10 1 0 1.521009 1.256054 -1.055553 11 6 0 -0.812651 1.506398 0.645414 12 1 0 -0.837648 2.585709 0.614126 13 1 0 -0.211806 1.117543 1.456005 14 6 0 -1.458038 0.736091 -0.234143 15 1 0 -2.048528 1.187591 -1.037445 16 1 0 -2.052927 -1.182112 -1.036494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807285 0.000000 4 C 3.281507 3.664133 2.898755 0.000000 5 H 3.070129 3.278874 3.053802 1.081337 0.000000 6 H 3.721003 3.909606 3.181942 1.080053 1.804429 7 C 3.635629 4.328696 3.133777 1.335485 2.134295 8 C 1.327445 2.126237 2.124330 3.842502 3.520066 9 H 2.126236 2.523929 3.100879 4.585263 4.048311 10 H 2.124330 3.100880 2.515591 3.997054 3.865862 11 C 3.842601 4.585562 3.996865 3.010558 2.810010 12 H 4.550267 5.322808 4.808537 4.090040 3.847850 13 H 3.521287 4.049709 3.866829 2.810006 2.234423 14 C 3.894151 4.737284 3.675701 2.490740 2.799270 15 H 4.647954 5.585215 4.324726 3.405171 3.858845 16 H 4.297308 5.022099 3.571030 2.112121 3.097706 6 7 8 9 10 6 H 0.000000 7 C 2.127330 0.000000 8 C 4.550581 3.894634 0.000000 9 H 5.322771 4.737714 1.081899 0.000000 10 H 4.809213 3.676497 1.083268 1.807286 0.000000 11 C 4.090038 2.490740 3.281679 3.664597 2.898608 12 H 5.169109 3.480675 3.720677 3.909760 3.181050 13 H 3.847846 2.799269 3.071235 3.280076 3.054465 14 C 3.480675 1.468254 3.635483 4.328816 3.133656 15 H 4.289281 2.162674 4.296538 5.021776 3.570239 16 H 2.479648 1.094453 4.649186 5.586326 4.326435 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 H 1.081333 1.804425 0.000000 14 C 1.335485 2.127330 2.134292 0.000000 15 H 2.112118 2.479647 3.097700 1.094451 0.000000 16 H 3.405171 4.289280 3.858846 2.162675 2.369708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526332 2.1420746 1.5921479 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967777191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717727675898E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-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 0.000339074 -0.000303676 0.000040175 2 1 -0.000226434 0.000207305 -0.000379732 3 1 0.000284147 0.000201493 0.000380842 4 6 -0.000098351 0.000029913 -0.000110272 5 1 -0.000007200 -0.000004243 -0.000037635 6 1 -0.000007821 0.000001932 -0.000006327 7 6 -0.000259486 -0.000025530 0.000077770 8 6 0.000339824 0.000302711 0.000040449 9 1 -0.000227014 -0.000206259 -0.000379795 10 1 0.000283578 -0.000202707 0.000380811 11 6 -0.000099126 -0.000028879 -0.000109182 12 1 -0.000007774 -0.000001830 -0.000006502 13 1 -0.000007008 0.000003992 -0.000036423 14 6 -0.000258246 0.000025367 0.000076018 15 1 -0.000024140 -0.000004738 0.000034291 16 1 -0.000024022 0.000005149 0.000035512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380842 RMS 0.000184075 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511768865 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169064 -0.666668 -0.426760 2 1 0 2.813398 -1.266092 0.201006 3 1 0 1.515795 -1.259510 -1.053925 4 6 0 -0.816553 -1.504155 0.645515 5 1 0 -0.214237 -1.116877 1.455721 6 1 0 -0.844908 -2.583395 0.614626 7 6 0 -1.459840 -0.732163 -0.234050 8 6 0 2.171070 0.660777 -0.426292 9 1 0 2.817211 1.257808 0.201896 10 1 0 1.519596 1.256032 -1.053039 11 6 0 -0.812609 1.506396 0.645512 12 1 0 -0.837575 2.585708 0.614207 13 1 0 -0.212229 1.117543 1.456398 14 6 0 -1.457539 0.736091 -0.234329 15 1 0 -2.047594 1.187592 -1.037896 16 1 0 -2.051982 -1.182116 -1.036951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805179 0.000000 4 C 3.281016 3.664806 2.896169 0.000000 5 H 3.070269 3.280724 3.051505 1.081297 0.000000 6 H 3.720531 3.910187 3.179567 1.080054 1.804401 7 C 3.634607 4.328384 3.131244 1.335449 2.134211 8 C 1.327446 2.125773 2.123868 3.842082 3.520188 9 H 2.125773 2.523904 3.099624 4.585791 4.049801 10 H 2.123867 3.099623 2.515546 3.995161 3.864033 11 C 3.842180 4.586088 3.994971 3.010554 2.809991 12 H 4.549883 5.323223 4.806945 4.090037 3.847835 13 H 3.521399 4.051191 3.864993 2.809989 2.234421 14 C 3.893200 4.736998 3.673537 2.490721 2.799206 15 H 4.646716 5.584325 4.322766 3.405120 3.858744 16 H 4.295958 5.021106 3.568657 2.112034 3.097576 6 7 8 9 10 6 H 0.000000 7 C 2.127310 0.000000 8 C 4.550196 3.893680 0.000000 9 H 5.323186 4.737426 1.081002 0.000000 10 H 4.807617 3.674330 1.082386 1.805179 0.000000 11 C 4.090035 2.490720 3.281186 3.665267 2.896020 12 H 5.169108 3.480664 3.720208 3.910343 3.178679 13 H 3.847831 2.799207 3.071364 3.281914 3.052158 14 C 3.480664 1.468256 3.634463 4.328506 3.131126 15 H 4.289245 2.162657 4.295197 5.020791 3.567878 16 H 2.479580 1.094413 4.647939 5.585429 4.324465 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 H 1.081295 1.804398 0.000000 14 C 1.335449 2.127311 2.134211 0.000000 15 H 2.112034 2.479580 3.097575 1.094413 0.000000 16 H 3.405118 4.289243 3.858745 2.162657 2.369713 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527871 2.1430355 1.5926577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0103382325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.717708113989E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343243 -0.000001239 0.000033585 2 1 0.000092350 0.000000563 -0.000065783 3 1 -0.000034312 0.000001110 0.000071043 4 6 -0.000085931 0.000000233 -0.000085379 5 1 0.000007564 -0.000000134 -0.000018175 6 1 -0.000008234 -0.000000014 -0.000006314 7 6 -0.000276782 0.000000170 0.000055476 8 6 0.000343140 0.000000260 0.000033739 9 1 0.000092331 -0.000000793 -0.000065759 10 1 -0.000034334 -0.000001046 0.000071070 11 6 -0.000086893 0.000000034 -0.000084664 12 1 -0.000008124 0.000000039 -0.000006412 13 1 0.000007098 0.000000116 -0.000017799 14 6 -0.000275250 0.000000595 0.000054218 15 1 -0.000037681 0.000000017 0.000015370 16 1 -0.000038186 0.000000088 0.000015786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343243 RMS 0.000098753 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 = 0.0006870793 Magnitude of analytic gradient = 0.0006841814 Magnitude of difference = 0.0000079459 Angle between gradients (degrees)= 0.6183 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822103287 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66606 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184046 -0.666681 -0.425464 2 1 0 2.858130 -1.266191 0.171808 3 1 0 1.501202 -1.259346 -1.022283 4 6 0 -0.820265 -1.504154 0.641858 5 1 0 -0.210132 -1.116938 1.446328 6 1 0 -0.849159 -2.583408 0.611404 7 6 0 -1.471966 -0.732151 -0.231521 8 6 0 2.186046 0.660748 -0.424987 9 1 0 2.861931 1.257794 0.172715 10 1 0 1.504989 1.255895 -1.021378 11 6 0 -0.816370 1.506407 0.641890 12 1 0 -0.841760 2.585734 0.610926 13 1 0 -0.208403 1.117595 1.447224 14 6 0 -1.469587 0.736111 -0.231862 15 1 0 -2.067290 1.187613 -1.029828 16 1 0 -2.071983 -1.182082 -1.028640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083384 1.807527 0.000000 4 C 3.296426 3.715934 2.866794 0.000000 5 H 3.072201 3.325794 3.007155 1.081374 0.000000 6 H 3.734872 3.958825 3.153771 1.080070 1.804436 7 C 3.661737 4.381506 3.121372 1.335475 2.134353 8 C 1.327431 2.126254 2.124272 3.855238 3.521882 9 H 2.126253 2.523988 3.100902 4.626772 4.086442 10 H 2.124272 3.100903 2.515243 3.973793 3.829040 11 C 3.855392 4.627118 3.973663 3.010563 2.810086 12 H 4.561558 5.359043 4.789727 4.090061 3.847939 13 H 3.523410 4.088123 3.830283 2.810082 2.234534 14 C 3.918462 4.785530 3.664997 2.490742 2.799347 15 H 4.677341 5.632481 4.326869 3.405174 3.858930 16 H 4.329346 5.074856 3.574026 2.112130 3.097774 6 7 8 9 10 6 H 0.000000 7 C 2.127337 0.000000 8 C 4.561921 3.919010 0.000000 9 H 5.359055 4.786016 1.081912 0.000000 10 H 4.790432 3.665850 1.083384 1.807527 0.000000 11 C 4.090059 2.490741 3.296644 3.716427 2.866692 12 H 5.169147 3.480695 3.734474 3.958886 3.152796 13 H 3.847933 2.799346 3.073642 3.327309 3.008129 14 C 3.480695 1.468264 3.661506 4.381539 3.121156 15 H 4.289298 2.162683 4.328312 5.074275 3.572942 16 H 2.479669 1.094467 4.678806 5.633805 4.328801 11 12 13 14 15 11 C 0.000000 12 H 1.080070 0.000000 13 H 1.081370 1.804430 0.000000 14 C 1.335474 2.127338 2.134349 0.000000 15 H 2.112126 2.479667 3.097766 1.094464 0.000000 16 H 3.405174 4.289297 3.858931 2.162684 2.369700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650595 2.1183991 1.5771544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8716457397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717017791204E-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 0.000326218 -0.000306061 0.000036999 2 1 -0.000252616 0.000209473 -0.000366391 3 1 0.000307447 0.000202531 0.000365847 4 6 -0.000098647 0.000028791 -0.000103475 5 1 -0.000008027 -0.000003981 -0.000035141 6 1 -0.000007756 0.000001826 -0.000005966 7 6 -0.000244861 -0.000024740 0.000074725 8 6 0.000326825 0.000305132 0.000037336 9 1 -0.000253155 -0.000208277 -0.000366390 10 1 0.000306929 -0.000203897 0.000365902 11 6 -0.000099536 -0.000027550 -0.000102132 12 1 -0.000007696 -0.000001706 -0.000006190 13 1 -0.000007763 0.000003666 -0.000033631 14 6 -0.000243358 0.000024296 0.000072515 15 1 -0.000022087 -0.000004439 0.000032227 16 1 -0.000021918 0.000004936 0.000033765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366391 RMS 0.000182858 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553037520 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183501 -0.666681 -0.425379 2 1 0 2.858490 -1.266177 0.169240 3 1 0 1.499774 -1.259325 -1.019592 4 6 0 -0.820224 -1.504153 0.641970 5 1 0 -0.210601 -1.116938 1.446776 6 1 0 -0.849079 -2.583408 0.611490 7 6 0 -1.471425 -0.732152 -0.231730 8 6 0 2.185501 0.660749 -0.424902 9 1 0 2.862292 1.257781 0.170147 10 1 0 1.503561 1.255876 -1.018686 11 6 0 -0.816325 1.506405 0.642000 12 1 0 -0.841683 2.585734 0.611014 13 1 0 -0.208858 1.117596 1.447665 14 6 0 -1.469050 0.736111 -0.232069 15 1 0 -2.066289 1.187614 -1.030333 16 1 0 -2.070966 -1.182086 -1.029153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 3.295899 3.716590 2.864108 0.000000 5 H 3.072364 3.327716 3.004767 1.081336 0.000000 6 H 3.734365 3.959388 3.151307 1.080071 1.804409 7 C 3.660638 4.381110 3.118760 1.335440 2.134273 8 C 1.327432 2.125785 2.123808 3.854789 3.522024 9 H 2.125785 2.523961 3.099638 4.627290 4.088000 10 H 2.123807 3.099637 2.515204 3.971840 3.827153 11 C 3.854940 4.627633 3.971708 3.010560 2.810070 12 H 4.561146 5.359446 4.788087 4.090060 3.847927 13 H 3.523538 4.089667 3.828385 2.810067 2.234535 14 C 3.917439 4.785166 3.662769 2.490723 2.799287 15 H 4.676013 5.631475 4.324862 3.405126 3.858835 16 H 4.327896 5.073732 3.571589 2.112045 3.097649 6 7 8 9 10 6 H 0.000000 7 C 2.127319 0.000000 8 C 4.561507 3.917984 0.000000 9 H 5.359458 4.785650 1.081007 0.000000 10 H 4.788788 3.663618 1.082496 1.805402 0.000000 11 C 4.090058 2.490723 3.296116 3.717080 2.864004 12 H 5.169148 3.480684 3.733970 3.959451 3.150336 13 H 3.847922 2.799288 3.073788 3.329214 3.005726 14 C 3.480685 1.468265 3.660411 4.381147 3.118548 15 H 4.289264 2.162667 4.326875 5.073163 3.570522 16 H 2.479601 1.094428 4.677465 5.632789 4.326779 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 H 1.081334 1.804406 0.000000 14 C 1.335440 2.127319 2.134273 0.000000 15 H 2.112045 2.479601 3.097648 1.094428 0.000000 16 H 3.405123 4.289261 3.858835 2.162666 2.369705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651900 2.1194076 1.5776957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856765025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.716998071372E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330368 -0.000001476 0.000029188 2 1 0.000084095 0.000000762 -0.000065678 3 1 -0.000028174 0.000001221 0.000070042 4 6 -0.000086901 0.000000102 -0.000078680 5 1 0.000006087 -0.000000169 -0.000016787 6 1 -0.000008184 -0.000000025 -0.000005875 7 6 -0.000261987 0.000000118 0.000053205 8 6 0.000330178 0.000000524 0.000029471 9 1 0.000084062 -0.000000967 -0.000065633 10 1 -0.000028213 -0.000001178 0.000070092 11 6 -0.000088056 0.000000180 -0.000077821 12 1 -0.000008044 0.000000051 -0.000006002 13 1 0.000005517 0.000000157 -0.000016320 14 6 -0.000260091 0.000000600 0.000051619 15 1 -0.000035017 0.000000011 0.000014330 16 1 -0.000035639 0.000000086 0.000014850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330368 RMS 0.000094332 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 = 0.0006568787 Magnitude of analytic gradient = 0.0006535505 Magnitude of difference = 0.0000090742 Angle between gradients (degrees)= 0.7382 Pt 38 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 = 0.856035420 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92721 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198882 -0.666696 -0.424295 2 1 0 2.901455 -1.266269 0.139074 3 1 0 1.487774 -1.259176 -0.987471 4 6 0 -0.824313 -1.504155 0.638493 5 1 0 -0.207265 -1.117013 1.437752 6 1 0 -0.853668 -2.583425 0.608411 7 6 0 -1.483580 -0.732140 -0.229161 8 6 0 2.200870 0.660719 -0.423800 9 1 0 2.905234 1.257764 0.140015 10 1 0 1.491536 1.255746 -0.986530 11 6 0 -0.820476 1.506421 0.638568 12 1 0 -0.846182 2.585766 0.607855 13 1 0 -0.205888 1.117667 1.438931 14 6 0 -1.481103 0.736133 -0.229584 15 1 0 -2.085570 1.187634 -1.022455 16 1 0 -2.090648 -1.182054 -1.020951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083455 1.807663 0.000000 4 C 3.312184 3.766610 2.837167 0.000000 5 H 3.075638 3.372385 2.962275 1.081407 0.000000 6 H 3.749453 4.007009 3.127751 1.080088 1.804441 7 C 3.688209 4.432767 3.111550 1.335464 2.134410 8 C 1.327417 2.126248 2.124201 3.868705 3.524887 9 H 2.126246 2.524036 3.100872 4.667568 4.124480 10 H 2.124201 3.100873 2.514925 3.952329 3.793818 11 C 3.868932 4.667983 3.952284 3.010578 2.810183 12 H 4.573429 5.394693 4.772420 4.090094 3.848054 13 H 3.526823 4.126542 3.795431 2.810177 2.234680 14 C 3.943112 4.832425 3.656485 2.490747 2.799432 15 H 4.706683 5.678134 4.330923 3.405179 3.859022 16 H 4.361383 5.125801 3.579409 2.112133 3.097835 6 7 8 9 10 6 H 0.000000 7 C 2.127339 0.000000 8 C 4.573854 3.943744 0.000000 9 H 5.394763 4.832980 1.081886 0.000000 10 H 4.773160 3.657405 1.083456 1.807664 0.000000 11 C 4.090091 2.490746 3.312457 3.767134 2.837107 12 H 5.169197 3.480715 3.748952 4.006942 3.126650 13 H 3.848046 2.799431 3.077508 3.374298 2.963642 14 C 3.480714 1.468275 3.687863 4.432680 3.111197 15 H 4.289312 2.162693 4.360000 5.124878 3.577935 16 H 2.479673 1.094479 4.708453 5.679735 4.333139 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 H 1.081401 1.804434 0.000000 14 C 1.335463 2.127340 2.134405 0.000000 15 H 2.112128 2.479671 3.097825 1.094476 0.000000 16 H 3.405178 4.289310 3.859022 2.162694 2.369695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772791 2.0944387 1.5620302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430759338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716347578005E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316415 -0.000295323 0.000029694 2 1 -0.000264166 0.000202580 -0.000337342 3 1 0.000316361 0.000194766 0.000335040 4 6 -0.000102059 0.000026301 -0.000091430 5 1 -0.000008839 -0.000003536 -0.000031179 6 1 -0.000008016 0.000001653 -0.000005268 7 6 -0.000229931 -0.000022679 0.000070102 8 6 0.000316731 0.000294417 0.000030133 9 1 -0.000264593 -0.000201225 -0.000337226 10 1 0.000315971 -0.000196299 0.000335235 11 6 -0.000103083 -0.000024799 -0.000089799 12 1 -0.000007939 -0.000001513 -0.000005552 13 1 -0.000008500 0.000003148 -0.000029319 14 6 -0.000228095 0.000021912 0.000067324 15 1 -0.000020241 -0.000003899 0.000028834 16 1 -0.000020017 0.000004496 0.000030751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337342 RMS 0.000175886 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579996410 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198327 -0.666696 -0.424198 2 1 0 2.901774 -1.266254 0.136409 3 1 0 1.486369 -1.259160 -0.984667 4 6 0 -0.824264 -1.504154 0.638602 5 1 0 -0.207728 -1.117015 1.438211 6 1 0 -0.853579 -2.583426 0.608491 7 6 0 -1.483036 -0.732141 -0.229380 8 6 0 2.200315 0.660720 -0.423704 9 1 0 2.905554 1.257751 0.137350 10 1 0 1.490131 1.255731 -0.983726 11 6 0 -0.820424 1.506421 0.638676 12 1 0 -0.846097 2.585767 0.607937 13 1 0 -0.206332 1.117670 1.439379 14 6 0 -1.480564 0.736132 -0.229800 15 1 0 -2.084571 1.187635 -1.022976 16 1 0 -2.089629 -1.182058 -1.021484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 3.311636 3.767248 2.834440 0.000000 5 H 3.075785 3.374310 2.959816 1.081373 0.000000 6 H 3.748924 4.007553 3.125251 1.080090 1.804417 7 C 3.687094 4.432340 3.108951 1.335432 2.134338 8 C 1.327418 2.125794 2.123756 3.868237 3.525016 9 H 2.125794 2.524008 3.099653 4.668074 4.126048 10 H 2.123755 3.099652 2.514894 3.950360 3.791890 11 C 3.868461 4.668485 3.950313 3.010577 2.810172 12 H 4.573001 5.395085 4.770771 4.090095 3.848047 13 H 3.526933 4.128092 3.793489 2.810168 2.234685 14 C 3.942075 4.832034 3.654273 2.490730 2.799380 15 H 4.705347 5.677093 4.328960 3.405136 3.858937 16 H 4.359921 5.124637 3.577018 2.112056 3.097722 6 7 8 9 10 6 H 0.000000 7 C 2.127322 0.000000 8 C 4.573421 3.942702 0.000000 9 H 5.395155 4.832585 1.081013 0.000000 10 H 4.771505 3.655188 1.082600 1.805612 0.000000 11 C 4.090092 2.490730 3.311906 3.767768 2.834378 12 H 5.169199 3.480705 3.748428 4.007489 3.124156 13 H 3.848040 2.799380 3.077633 3.376201 2.961162 14 C 3.480705 1.468276 3.686754 4.432258 3.108604 15 H 4.289281 2.162679 4.358557 5.123731 3.575567 16 H 2.479610 1.094444 4.707100 5.678680 4.331157 11 12 13 14 15 11 C 0.000000 12 H 1.080090 0.000000 13 H 1.081370 1.804413 0.000000 14 C 1.335432 2.127322 2.134337 0.000000 15 H 2.112056 2.479611 3.097720 1.094444 0.000000 16 H 3.405132 4.289276 3.858937 2.162678 2.369699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773994 2.0954473 1.5625744 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569982424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.716329374682E-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 0.000320265 -0.000001647 0.000021177 2 1 0.000074661 0.000000904 -0.000062820 3 1 -0.000020421 0.000001247 0.000065733 4 6 -0.000091792 0.000000049 -0.000067917 5 1 0.000003939 -0.000000182 -0.000014733 6 1 -0.000008462 -0.000000029 -0.000005096 7 6 -0.000245951 0.000000089 0.000050408 8 6 0.000319937 0.000000708 0.000021674 9 1 0.000074605 -0.000001082 -0.000062741 10 1 -0.000020484 -0.000001229 0.000065820 11 6 -0.000093184 0.000000269 -0.000066898 12 1 -0.000008285 0.000000057 -0.000005261 13 1 0.000003240 0.000000180 -0.000014154 14 6 -0.000243601 0.000000578 0.000048411 15 1 -0.000031850 0.000000010 0.000012873 16 1 -0.000032619 0.000000077 0.000013525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320265 RMS 0.000089948 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 = 0.0006264453 Magnitude of analytic gradient = 0.0006231757 Magnitude of difference = 0.0000093227 Angle between gradients (degrees)= 0.8006 Pt 39 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 = 0.872914036 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18828 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214369 -0.666712 -0.423477 2 1 0 2.942740 -1.266335 0.105940 3 1 0 1.477708 -1.259037 -0.953023 4 6 0 -0.828964 -1.504155 0.635467 5 1 0 -0.205568 -1.117095 1.429860 6 1 0 -0.858741 -2.583442 0.605718 7 6 0 -1.495250 -0.732130 -0.226780 8 6 0 2.216335 0.660690 -0.422952 9 1 0 2.946479 1.257729 0.106941 10 1 0 1.481426 1.255615 -0.952017 11 6 0 -0.825204 1.506438 0.635597 12 1 0 -0.851136 2.585802 0.605050 13 1 0 -0.204657 1.117752 1.431415 14 6 0 -1.492641 0.736154 -0.227315 15 1 0 -2.103251 1.187657 -1.015479 16 1 0 -2.108842 -1.182031 -1.013548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083483 1.807699 0.000000 4 C 3.329346 3.816112 2.811427 0.000000 5 H 3.081201 3.418608 2.920907 1.081433 0.000000 6 H 3.765248 4.054110 3.105272 1.080107 1.804444 7 C 3.715405 4.482391 3.105405 1.335451 2.134463 8 C 1.327404 2.126220 2.124123 3.883381 3.529737 9 H 2.126218 2.524066 3.100794 4.707580 4.162367 10 H 2.124124 3.100797 2.514655 3.933744 3.761521 11 C 3.883713 4.708101 3.933825 3.010596 2.810290 12 H 4.586288 5.429693 4.757509 4.090130 3.848183 13 H 3.532226 4.164956 3.763645 2.810283 2.234848 14 C 3.968430 4.877871 3.651084 2.490752 2.799521 15 H 4.736137 5.722035 4.337451 3.405185 3.859115 16 H 4.393619 5.174828 3.587888 2.112133 3.097889 6 7 8 9 10 6 H 0.000000 7 C 2.127335 0.000000 8 C 4.586790 3.969168 0.000000 9 H 5.429831 4.878510 1.081828 0.000000 10 H 4.758285 3.652081 1.083484 1.807700 0.000000 11 C 4.090127 2.490751 3.329681 3.816664 2.811401 12 H 5.169249 3.480732 3.764601 4.053858 3.103981 13 H 3.848173 2.799519 3.083632 3.421035 2.922778 14 C 3.480732 1.468287 3.714899 4.482137 3.104852 15 H 4.289321 2.162705 4.391766 5.173443 3.585883 16 H 2.479663 1.094491 4.738310 5.724002 4.340038 11 12 13 14 15 11 C 0.000000 12 H 1.080107 0.000000 13 H 1.081426 1.804435 0.000000 14 C 1.335450 2.127335 2.134457 0.000000 15 H 2.112127 2.479661 3.097877 1.094487 0.000000 16 H 3.405183 4.289318 3.859115 2.162707 2.369695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889287 2.0697179 1.5465591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6061383516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715725508973E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-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 0.000306256 -0.000273342 0.000019898 2 1 -0.000260380 0.000187810 -0.000297273 3 1 0.000309835 0.000179600 0.000293583 4 6 -0.000106117 0.000022858 -0.000075994 5 1 -0.000009437 -0.000002987 -0.000026372 6 1 -0.000008388 0.000001444 -0.000004336 7 6 -0.000213902 -0.000019701 0.000063985 8 6 0.000306105 0.000272446 0.000020495 9 1 -0.000260605 -0.000186260 -0.000296980 10 1 0.000309666 -0.000181340 0.000293980 11 6 -0.000107329 -0.000021036 -0.000074019 12 1 -0.000008288 -0.000001281 -0.000004697 13 1 -0.000009025 0.000002516 -0.000024087 14 6 -0.000211626 0.000018557 0.000060487 15 1 -0.000018519 -0.000003193 0.000024475 16 1 -0.000018246 0.000003910 0.000026855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309835 RMS 0.000163735 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587870979 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213828 -0.666712 -0.423369 2 1 0 2.943038 -1.266320 0.103250 3 1 0 1.476357 -1.259027 -0.950175 4 6 0 -0.828906 -1.504156 0.635563 5 1 0 -0.205990 -1.117099 1.430294 6 1 0 -0.858642 -2.583444 0.605780 7 6 0 -1.494732 -0.732131 -0.226997 8 6 0 2.215795 0.660691 -0.422843 9 1 0 2.946777 1.257717 0.104251 10 1 0 1.480075 1.255604 -0.949168 11 6 0 -0.825142 1.506439 0.635690 12 1 0 -0.851044 2.585804 0.605116 13 1 0 -0.205054 1.117757 1.431834 14 6 0 -1.492130 0.736154 -0.227528 15 1 0 -2.102316 1.187657 -1.015983 16 1 0 -2.107882 -1.182034 -1.014067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082694 1.805799 0.000000 4 C 3.328795 3.816737 2.808716 0.000000 5 H 3.081304 3.420480 2.918401 1.081405 0.000000 6 H 3.764715 4.054642 3.102789 1.080108 1.804424 7 C 3.714331 4.481988 3.102897 1.335424 2.134401 8 C 1.327404 2.125800 2.123714 3.882910 3.529829 9 H 2.125800 2.524039 3.099669 4.708080 4.163902 10 H 2.123713 3.099668 2.514634 3.931799 3.759571 11 C 3.883237 4.708594 3.931878 3.010598 2.810284 12 H 4.585856 5.430081 4.755885 4.090134 3.848182 13 H 3.532294 4.166466 3.761677 2.810279 2.234856 14 C 3.967431 4.877502 3.648956 2.490739 2.799478 15 H 4.734868 5.721038 4.335608 3.405148 3.859044 16 H 4.392227 5.173711 3.585635 2.112065 3.097791 6 7 8 9 10 6 H 0.000000 7 C 2.127319 0.000000 8 C 4.586354 3.968163 0.000000 9 H 5.430218 4.878137 1.081019 0.000000 10 H 4.756654 3.649945 1.082693 1.805799 0.000000 11 C 4.090130 2.490738 3.329126 3.817285 2.808687 12 H 5.169254 3.480724 3.764075 4.054395 3.101507 13 H 3.848173 2.799478 3.083707 3.422880 2.920246 14 C 3.480724 1.468288 3.713832 4.481740 3.102353 15 H 4.289294 2.162694 4.390398 5.172347 3.583659 16 H 2.479608 1.094461 4.737020 5.722988 4.338171 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 H 1.081401 1.804419 0.000000 14 C 1.335424 2.127320 2.134401 0.000000 15 H 2.112065 2.479608 3.097789 1.094460 0.000000 16 H 3.405144 4.289288 3.859044 2.162692 2.369698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890516 2.0706817 1.5470793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6194194422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.715710007597E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 0.000309663 -0.000001735 0.000011394 2 1 0.000064951 0.000000969 -0.000057820 3 1 -0.000012511 0.000001194 0.000059056 4 6 -0.000097865 0.000000082 -0.000054751 5 1 0.000001532 -0.000000171 -0.000012282 6 1 -0.000008856 -0.000000023 -0.000004097 7 6 -0.000228079 0.000000081 0.000046864 8 6 0.000309126 0.000000792 0.000012213 9 1 0.000064862 -0.000001120 -0.000057690 10 1 -0.000012608 -0.000001204 0.000059197 11 6 -0.000099568 0.000000293 -0.000053542 12 1 -0.000008632 0.000000056 -0.000004313 13 1 0.000000665 0.000000183 -0.000011564 14 6 -0.000225142 0.000000527 0.000044330 15 1 -0.000028290 0.000000014 0.000011092 16 1 -0.000029248 0.000000061 0.000011912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309663 RMS 0.000085240 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 = 0.0005933494 Magnitude of analytic gradient = 0.0005905630 Magnitude of difference = 0.0000087749 Angle between gradients (degrees)= 0.8054 Pt 40 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 = 0.868925907 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44929 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230625 -0.666732 -0.423107 2 1 0 2.981960 -1.266388 0.072983 3 1 0 1.471257 -1.258935 -0.919686 4 6 0 -0.834343 -1.504151 0.632889 5 1 0 -0.205252 -1.117175 1.422847 6 1 0 -0.864512 -2.583454 0.603444 7 6 0 -1.506969 -0.732120 -0.224397 8 6 0 2.232555 0.660658 -0.422526 9 1 0 2.985629 1.257688 0.074090 10 1 0 1.474901 1.255503 -0.918568 11 6 0 -0.830688 1.506456 0.633091 12 1 0 -0.856744 2.585837 0.602616 13 1 0 -0.204979 1.117845 1.424918 14 6 0 -1.504179 0.736176 -0.225087 15 1 0 -2.120165 1.187681 -1.009070 16 1 0 -2.126461 -1.182014 -1.006547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081757 0.000000 3 H 1.083483 1.807670 0.000000 4 C 3.348198 3.864479 2.790414 0.000000 5 H 3.089328 3.464495 2.884136 1.081453 0.000000 6 H 3.782526 4.100171 3.087085 1.080126 1.804445 7 C 3.743444 4.530382 3.103352 1.335438 2.134513 8 C 1.327391 2.126180 2.124048 3.899508 3.536806 9 H 2.126177 2.524079 3.100694 4.746810 4.200101 10 H 2.124050 3.100699 2.514440 3.918586 3.732926 11 C 3.899992 4.747491 3.918859 3.010609 2.810395 12 H 4.600344 5.464046 4.745447 4.090162 3.848314 13 H 3.540067 4.203436 3.735775 2.810387 2.235020 14 C 3.994512 4.921845 3.649131 2.490756 2.799608 15 H 4.765667 5.764111 4.346519 3.405191 3.859206 16 H 4.426073 5.221922 3.599589 2.112129 3.097936 6 7 8 9 10 6 H 0.000000 7 C 2.127324 0.000000 8 C 4.600946 3.995388 0.000000 9 H 5.464264 4.922588 1.081754 0.000000 10 H 4.746258 3.650214 1.083485 1.807671 0.000000 11 C 4.090157 2.490755 3.348606 3.865055 2.790405 12 H 5.169297 3.480745 3.781666 4.099653 3.085508 13 H 3.848300 2.799605 3.092513 3.467603 2.886671 14 C 3.480744 1.468299 3.742709 4.529886 3.102505 15 H 4.289326 2.162720 4.423569 5.219892 3.596844 16 H 2.479641 1.094502 4.768390 5.766575 4.349602 11 12 13 14 15 11 C 0.000000 12 H 1.080126 0.000000 13 H 1.081444 1.804433 0.000000 14 C 1.335436 2.127325 2.134504 0.000000 15 H 2.112122 2.479639 3.097921 1.094497 0.000000 16 H 3.405188 4.289323 3.859205 2.162722 2.369704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997235 2.0440788 1.5306823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4583415052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000409 -0.000001 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715156598459E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=1.51D-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 0.000292998 -0.000246025 0.000009702 2 1 -0.000246441 0.000169211 -0.000254230 3 1 0.000292818 0.000161052 0.000249681 4 6 -0.000108485 0.000018889 -0.000059452 5 1 -0.000009635 -0.000002414 -0.000021358 6 1 -0.000008671 0.000001216 -0.000003308 7 6 -0.000196545 -0.000016206 0.000056707 8 6 0.000292175 0.000245120 0.000010541 9 1 -0.000246360 -0.000167379 -0.000253688 10 1 0.000292974 -0.000163090 0.000250348 11 6 -0.000109982 -0.000016670 -0.000057033 12 1 -0.000008535 -0.000001028 -0.000003771 13 1 -0.000009169 0.000001848 -0.000018543 14 6 -0.000193654 0.000014617 0.000052261 15 1 -0.000016895 -0.000002402 0.000019591 16 1 -0.000016591 0.000003263 0.000022552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292998 RMS 0.000148934 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573480451 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230124 -0.666731 -0.422991 2 1 0 2.982235 -1.266373 0.070342 3 1 0 1.470004 -1.258929 -0.916871 4 6 0 -0.834278 -1.504153 0.632965 5 1 0 -0.205615 -1.117180 1.423234 6 1 0 -0.864408 -2.583457 0.603485 7 6 0 -1.506500 -0.732121 -0.224601 8 6 0 2.232054 0.660659 -0.422410 9 1 0 2.985905 1.257679 0.071449 10 1 0 1.473648 1.255495 -0.915752 11 6 0 -0.830618 1.506458 0.633164 12 1 0 -0.856647 2.585840 0.602662 13 1 0 -0.205311 1.117852 1.425286 14 6 0 -1.503719 0.736176 -0.225286 15 1 0 -2.119336 1.187680 -1.009529 16 1 0 -2.125600 -1.182016 -1.007026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082773 1.805959 0.000000 4 C 3.347668 3.865082 2.787803 0.000000 5 H 3.089381 3.466261 2.881646 1.081430 0.000000 6 H 3.782012 4.100685 3.084694 1.080127 1.804429 7 C 3.742458 4.530029 3.101023 1.335415 2.134462 8 C 1.327392 2.125801 2.123683 3.899054 3.536856 9 H 2.125801 2.524055 3.099685 4.747296 4.201557 10 H 2.123681 3.099683 2.514427 3.916722 3.731001 11 C 3.899533 4.747969 3.916993 3.010613 2.810394 12 H 4.599929 5.464425 4.743895 4.090167 3.848317 13 H 3.540086 4.204861 3.733827 2.810388 2.235033 14 C 3.993597 4.921522 3.647158 2.490747 2.799575 15 H 4.764522 5.763205 4.344865 3.405162 3.859151 16 H 4.424810 5.220902 3.597557 2.112073 3.097855 6 7 8 9 10 6 H 0.000000 7 C 2.127311 0.000000 8 C 4.600525 3.994465 0.000000 9 H 5.464641 4.922261 1.081027 0.000000 10 H 4.744696 3.648231 1.082772 1.805959 0.000000 11 C 4.090162 2.490745 3.348070 3.865652 2.787789 12 H 5.169304 3.480739 3.781160 4.100172 3.083128 13 H 3.848305 2.799574 3.092532 3.469336 2.884148 14 C 3.480739 1.468300 3.741732 4.529541 3.100185 15 H 4.289305 2.162711 4.422336 5.218899 3.594848 16 H 2.479595 1.094477 4.767219 5.765648 4.347917 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 H 1.081425 1.804422 0.000000 14 C 1.335416 2.127313 2.134461 0.000000 15 H 2.112073 2.479596 3.097852 1.094477 0.000000 16 H 3.405157 4.289298 3.859150 2.162709 2.369706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998538 2.0449583 1.5311558 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4705591189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.715144047262E-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 0.000295918 -0.000001718 0.000001838 2 1 0.000055826 0.000000944 -0.000051771 3 1 -0.000005738 0.000001069 0.000051428 4 6 -0.000102468 0.000000178 -0.000041208 5 1 -0.000000707 -0.000000143 -0.000009773 6 1 -0.000009160 -0.000000011 -0.000003029 7 6 -0.000208374 0.000000087 0.000042595 8 6 0.000295089 0.000000755 0.000003113 9 1 0.000055690 -0.000001067 -0.000051567 10 1 -0.000005883 -0.000001110 0.000051645 11 6 -0.000104613 0.000000274 -0.000039745 12 1 -0.000008876 0.000000052 -0.000003315 13 1 -0.000001804 0.000000170 -0.000008864 14 6 -0.000204643 0.000000460 0.000039334 15 1 -0.000024521 0.000000017 0.000009137 16 1 -0.000025736 0.000000043 0.000010183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295918 RMS 0.000079947 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 = 0.0005559855 Magnitude of analytic gradient = 0.0005538916 Magnitude of difference = 0.0000076807 Angle between gradients (degrees)= 0.7630 Pt 41 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 = 0.854584025 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71028 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247617 -0.666756 -0.423215 2 1 0 3.019248 -1.266430 0.040490 3 1 0 1.468207 -1.258869 -0.887791 4 6 0 -0.840461 -1.504138 0.630809 5 1 0 -0.206344 -1.117243 1.416797 6 1 0 -0.871016 -2.583457 0.601666 7 6 0 -1.518687 -0.732111 -0.222034 8 6 0 2.249485 0.660624 -0.422540 9 1 0 3.022801 1.257645 0.041773 10 1 0 1.471729 1.255405 -0.886485 11 6 0 -0.836954 1.506472 0.631110 12 1 0 -0.863016 2.585871 0.600603 13 1 0 -0.206974 1.117942 1.419598 14 6 0 -1.515641 0.736197 -0.222948 15 1 0 -2.136129 1.187705 -1.003384 16 1 0 -2.143424 -1.182004 -1.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081687 0.000000 3 H 1.083470 1.807620 0.000000 4 C 3.368738 3.911820 2.774212 0.000000 5 H 3.100082 3.510117 2.852246 1.081466 0.000000 6 H 3.801315 4.145315 3.073269 1.080144 1.804442 7 C 3.772239 4.576819 3.105197 1.335425 2.134558 8 C 1.327381 2.126139 2.123984 3.917079 3.546134 9 H 2.126133 2.524077 3.100596 4.785311 4.237707 10 H 2.123987 3.100605 2.514277 3.906850 3.708166 11 C 3.917792 4.786242 3.907421 3.010613 2.810490 12 H 4.615607 5.497811 4.736238 4.090183 3.848434 13 H 3.550510 4.242131 3.712076 2.810480 2.235187 14 C 4.021255 4.964387 3.650433 2.490758 2.799690 15 H 4.795085 5.804340 4.357789 3.405196 3.859292 16 H 4.458634 5.267159 3.614192 2.112126 3.097977 6 7 8 9 10 6 H 0.000000 7 C 2.127308 0.000000 8 C 4.616339 4.022317 0.000000 9 H 5.498123 4.965263 1.081683 0.000000 10 H 4.737077 3.651616 1.083474 1.807621 0.000000 11 C 4.090177 2.490756 3.369235 3.912408 2.774192 12 H 5.169334 3.480752 3.800140 4.144400 3.071255 13 H 3.848417 2.799685 3.104320 3.514166 2.855689 14 C 3.480752 1.468311 3.771170 4.575963 3.103907 15 H 4.289330 2.162737 4.455200 5.264200 3.610386 16 H 2.479612 1.094512 4.798584 5.807503 4.361557 11 12 13 14 15 11 C 0.000000 12 H 1.080144 0.000000 13 H 1.081454 1.804428 0.000000 14 C 1.335423 2.127310 2.134548 0.000000 15 H 2.112117 2.479609 3.097958 1.094506 0.000000 16 H 3.405193 4.289325 3.859290 2.162740 2.369722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095041 2.0176416 1.5144731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996895424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000001 -0.000243 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) = 0.714642070654E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-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 0.000275376 -0.000219378 0.000000877 2 1 -0.000229318 0.000151009 -0.000214890 3 1 0.000272095 0.000143072 0.000209871 4 6 -0.000107775 0.000014973 -0.000043956 5 1 -0.000009445 -0.000001905 -0.000016769 6 1 -0.000008732 0.000000999 -0.000002307 7 6 -0.000178018 -0.000012743 0.000048971 8 6 0.000273606 0.000218435 0.000002080 9 1 -0.000228794 -0.000148731 -0.000214013 10 1 0.000272716 -0.000145582 0.000210896 11 6 -0.000109736 -0.000012236 -0.000040916 12 1 -0.000008545 -0.000000777 -0.000002909 13 1 -0.000008954 0.000001219 -0.000013250 14 6 -0.000174227 0.000010602 0.000043207 15 1 -0.000015274 -0.000001622 0.000014687 16 1 -0.000014976 0.000002664 0.000018419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275376 RMS 0.000134087 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543307159 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247163 -0.666755 -0.423098 2 1 0 3.019490 -1.266416 0.037943 3 1 0 1.467082 -1.258868 -0.885064 4 6 0 -0.840393 -1.504142 0.630868 5 1 0 -0.206650 -1.117251 1.417135 6 1 0 -0.870911 -2.583461 0.601688 7 6 0 -1.518272 -0.732111 -0.222221 8 6 0 2.249033 0.660624 -0.422423 9 1 0 3.023044 1.257638 0.039227 10 1 0 1.470604 1.255398 -0.883757 11 6 0 -0.836879 1.506475 0.631165 12 1 0 -0.862920 2.585875 0.600632 13 1 0 -0.207242 1.117950 1.419911 14 6 0 -1.515237 0.736197 -0.223128 15 1 0 -2.135415 1.187704 -1.003790 16 1 0 -2.142669 -1.182005 -1.000448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082838 1.806093 0.000000 4 C 3.368244 3.912386 2.771759 0.000000 5 H 3.100098 3.511751 2.849834 1.081448 0.000000 6 H 3.800833 4.145797 3.071024 1.080145 1.804430 7 C 3.771356 4.576510 3.103091 1.335407 2.134519 8 C 1.327381 2.125800 2.123661 3.916655 3.546152 9 H 2.125800 2.524056 3.099699 4.785771 4.239062 10 H 2.123659 3.099698 2.514270 3.905107 3.706312 11 C 3.917362 4.786692 3.905677 3.010619 2.810494 12 H 4.615219 5.498170 4.734792 4.090191 3.848442 13 H 3.550488 4.243446 3.710194 2.810487 2.235203 14 C 4.020437 4.964107 3.648653 2.490751 2.799666 15 H 4.794081 5.803529 4.356351 3.405176 3.859252 16 H 4.457515 5.266238 3.612412 2.112081 3.097913 6 7 8 9 10 6 H 0.000000 7 C 2.127298 0.000000 8 C 4.615944 4.021490 0.000000 9 H 5.498480 4.964978 1.081036 0.000000 10 H 4.735618 3.649823 1.082837 1.806094 0.000000 11 C 4.090184 2.490750 3.368734 3.912968 2.771734 12 H 5.169342 3.480748 3.799669 4.144889 3.069025 13 H 3.848427 2.799665 3.104292 3.515757 2.853235 14 C 3.480748 1.468312 3.770299 4.575666 3.101813 15 H 4.289314 2.162731 4.454119 5.263313 3.608651 16 H 2.479574 1.094492 4.797545 5.806666 4.360079 11 12 13 14 15 11 C 0.000000 12 H 1.080145 0.000000 13 H 1.081441 1.804421 0.000000 14 C 1.335408 2.127300 2.134517 0.000000 15 H 2.112081 2.479576 3.097909 1.094492 0.000000 16 H 3.405169 4.289305 3.859250 2.162729 2.369723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096378 2.0184228 1.5148927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106996344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.714632019890E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000277829 -0.000001650 -0.000006061 2 1 0.000047731 0.000000869 -0.000045768 3 1 -0.000000724 0.000000914 0.000044144 4 6 -0.000103888 0.000000305 -0.000028951 5 1 -0.000002470 -0.000000106 -0.000007491 6 1 -0.000009244 0.000000003 -0.000002024 7 6 -0.000187391 0.000000094 0.000037874 8 6 0.000276589 0.000000635 -0.000004149 9 1 0.000047530 -0.000000964 -0.000045460 10 1 -0.000000936 -0.000000992 0.000044468 11 6 -0.000106698 0.000000254 -0.000027106 12 1 -0.000008875 0.000000045 -0.000002407 13 1 -0.000003904 0.000000155 -0.000006313 14 6 -0.000182527 0.000000395 0.000033581 15 1 -0.000020719 0.000000018 0.000007148 16 1 -0.000022303 0.000000025 0.000008517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277829 RMS 0.000073946 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 = 0.0005137756 Magnitude of analytic gradient = 0.0005123115 Magnitude of difference = 0.0000064990 Angle between gradients (degrees)= 0.7071 Pt 42 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 = 0.847873042 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97132 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265206 -0.666787 -0.423785 2 1 0 3.054853 -1.266461 0.008396 3 1 0 1.468042 -1.258843 -0.857244 4 6 0 -0.847240 -1.504115 0.629228 5 1 0 -0.208706 -1.117294 1.411679 6 1 0 -0.878219 -2.583447 0.600419 7 6 0 -1.530338 -0.732100 -0.219711 8 6 0 2.266974 0.660584 -0.422955 9 1 0 3.058214 1.257603 0.009973 10 1 0 1.471363 1.255308 -0.855630 11 6 0 -0.843955 1.506490 0.629670 12 1 0 -0.869879 2.585905 0.599002 13 1 0 -0.210677 1.118045 1.415560 14 6 0 -1.526913 0.736219 -0.220959 15 1 0 -2.150942 1.187726 -0.998578 16 1 0 -2.159715 -1.182003 -0.993953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081634 0.000000 3 H 1.083461 1.807583 0.000000 4 C 3.390763 3.958313 2.762298 0.000000 5 H 3.113218 3.555597 2.824807 1.081474 0.000000 6 H 3.821479 4.189749 3.063381 1.080161 1.804437 7 C 3.801587 4.621855 3.110336 1.335412 2.134601 8 C 1.327372 2.126105 2.123934 3.935904 3.557489 9 H 2.126096 2.524067 3.100518 4.823187 4.275241 10 H 2.123941 3.100532 2.514154 3.898094 3.686810 11 C 3.936976 4.824514 3.899142 3.010606 2.810574 12 H 4.631939 5.531099 4.729547 4.090194 3.848543 13 H 3.563539 4.281316 3.692334 2.810561 2.235344 14 C 4.048423 5.005588 3.654434 2.490756 2.799766 15 H 4.824103 5.842716 4.370666 3.405202 3.859371 16 H 4.491155 5.310702 3.631146 2.112124 3.098015 6 7 8 9 10 6 H 0.000000 7 C 2.127289 0.000000 8 C 4.632847 4.049747 0.000000 9 H 5.531528 5.006644 1.081628 0.000000 10 H 4.730397 3.655735 1.083467 1.807587 0.000000 11 C 4.090185 2.490754 3.391379 3.958900 2.762229 12 H 5.169359 3.480755 3.819830 4.188228 3.060696 13 H 3.848521 2.799760 3.119000 3.561011 2.829559 14 C 3.480754 1.468324 3.800013 4.620450 3.108363 15 H 4.289332 2.162757 4.486335 5.306351 3.625755 16 H 2.479578 1.094522 4.828741 5.846908 4.375426 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 H 1.081459 1.804419 0.000000 14 C 1.335410 2.127292 2.134587 0.000000 15 H 2.112112 2.479574 3.097991 1.094515 0.000000 16 H 3.405198 4.289325 3.859368 2.162760 2.369750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182300 1.9906929 1.4980807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1319719528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.714180879696E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-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 0.000253753 -0.000197986 -0.000005732 2 1 -0.000215501 0.000136513 -0.000183058 3 1 0.000254006 0.000128553 0.000177681 4 6 -0.000103715 0.000011550 -0.000030795 5 1 -0.000008965 -0.000001514 -0.000012996 6 1 -0.000008538 0.000000814 -0.000001399 7 6 -0.000158850 -0.000009719 0.000041513 8 6 0.000250606 0.000196954 -0.000003988 9 1 -0.000214316 -0.000133485 -0.000181711 10 1 0.000255318 -0.000131855 0.000179207 11 6 -0.000106441 -0.000008101 -0.000026824 12 1 -0.000008272 -0.000000551 -0.000002195 13 1 -0.000008512 0.000000678 -0.000008501 14 6 -0.000153665 0.000006869 0.000033821 15 1 -0.000013566 -0.000000919 0.000010085 16 1 -0.000013343 0.000002198 0.000014891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255318 RMS 0.000121186 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579864678 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264793 -0.666786 -0.423670 2 1 0 3.055048 -1.266446 0.005941 3 1 0 1.467041 -1.258846 -0.854610 4 6 0 -0.847172 -1.504119 0.629276 5 1 0 -0.208972 -1.117304 1.411982 6 1 0 -0.878114 -2.583452 0.600429 7 6 0 -1.529966 -0.732101 -0.219884 8 6 0 2.266562 0.660585 -0.422841 9 1 0 3.058411 1.257600 0.007519 10 1 0 1.470363 1.255302 -0.852994 11 6 0 -0.843878 1.506494 0.629712 12 1 0 -0.869786 2.585910 0.599021 13 1 0 -0.210890 1.118055 1.415828 14 6 0 -1.526555 0.736218 -0.221122 15 1 0 -2.150323 1.187725 -0.998939 16 1 0 -2.159041 -1.182003 -0.994350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806204 0.000000 4 C 3.390303 3.958833 2.760011 0.000000 5 H 3.113214 3.557109 2.822498 1.081460 0.000000 6 H 3.821028 4.190189 3.061286 1.080162 1.804428 7 C 3.800789 4.621567 3.108438 1.335399 2.134570 8 C 1.327372 2.125797 2.123646 3.935509 3.557489 9 H 2.125797 2.524049 3.099713 4.823614 4.276503 10 H 2.123643 3.099711 2.514151 3.896473 3.685043 11 C 3.936572 4.824926 3.897520 3.010614 2.810581 12 H 4.631578 5.531430 4.728208 4.090203 3.848554 13 H 3.563484 4.282521 3.690528 2.810572 2.235363 14 C 4.047687 5.005329 3.652836 2.490752 2.799750 15 H 4.823215 5.841972 4.369424 3.405189 3.859345 16 H 4.490148 5.309844 3.629587 2.112089 3.097965 6 7 8 9 10 6 H 0.000000 7 C 2.127281 0.000000 8 C 4.632477 4.048998 0.000000 9 H 5.531858 5.006378 1.081046 0.000000 10 H 4.729040 3.654118 1.082891 1.806207 0.000000 11 C 4.090194 2.490750 3.390909 3.959410 2.759933 12 H 5.169369 3.480752 3.819392 4.188677 3.058622 13 H 3.848535 2.799748 3.118934 3.562462 2.827190 14 C 3.480752 1.468324 3.799230 4.620176 3.106482 15 H 4.289321 2.162754 4.485381 5.305540 3.624257 16 H 2.479548 1.094507 4.827806 5.846127 4.374129 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 H 1.081451 1.804416 0.000000 14 C 1.335400 2.127284 2.134568 0.000000 15 H 2.112089 2.479551 3.097960 1.094507 0.000000 16 H 3.405179 4.289309 3.859341 2.162751 2.369749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183598 1.9913908 1.4984556 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1419409736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.714172588052E-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 0.000255743 -0.000001616 -0.000011834 2 1 0.000040687 0.000000801 -0.000040457 3 1 0.000002590 0.000000775 0.000037887 4 6 -0.000101685 0.000000437 -0.000018793 5 1 -0.000003629 -0.000000069 -0.000005600 6 1 -0.000009082 0.000000018 -0.000001143 7 6 -0.000165973 0.000000103 0.000033103 8 6 0.000253904 0.000000492 -0.000009012 9 1 0.000040389 -0.000000863 -0.000040003 10 1 0.000002281 -0.000000906 0.000038364 11 6 -0.000105532 0.000000280 -0.000016351 12 1 -0.000008589 0.000000043 -0.000001668 13 1 -0.000005572 0.000000148 -0.000004013 14 6 -0.000159421 0.000000334 0.000027273 15 1 -0.000016986 0.000000014 0.000005198 16 1 -0.000019126 0.000000010 0.000007050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255743 RMS 0.000067303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673192 Magnitude of analytic gradient = 0.0004662878 Magnitude of difference = 0.0000055931 Angle between gradients (degrees)= 0.6747 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860116593 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23242 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283233 -0.666829 -0.424785 2 1 0 3.089056 -1.266479 -0.023619 3 1 0 1.470186 -1.258863 -0.827696 4 6 0 -0.854567 -1.504077 0.628114 5 1 0 -0.212090 -1.117324 1.407369 6 1 0 -0.886074 -2.583423 0.599737 7 6 0 -1.541869 -0.732089 -0.217430 8 6 0 2.284831 0.660535 -0.423698 9 1 0 3.092094 1.257570 -0.021553 10 1 0 1.473173 1.255194 -0.825571 11 6 0 -0.851631 1.506514 0.628774 12 1 0 -0.877214 2.585944 0.597762 13 1 0 -0.216152 1.118164 1.412930 14 6 0 -1.537857 0.736239 -0.219200 15 1 0 -2.164338 1.187741 -0.994861 16 1 0 -2.175409 -1.182010 -0.988275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081602 0.000000 3 H 1.083461 1.807577 0.000000 4 C 3.413996 4.004169 2.753905 0.000000 5 H 3.128317 3.601046 2.801000 1.081477 0.000000 6 H 3.842849 4.233742 3.056793 1.080178 1.804431 7 C 3.831274 4.665683 3.118075 1.335401 2.134641 8 C 1.327365 2.126082 2.123900 3.955714 3.570462 9 H 2.126068 2.524052 3.100466 4.860545 4.312722 10 H 2.123911 3.100490 2.514060 3.891677 3.668102 11 C 3.957370 4.862521 3.893514 3.010592 2.810649 12 H 4.649146 5.564043 4.724909 4.090196 3.848642 13 H 3.579151 4.321411 3.676194 2.810633 2.235498 14 C 4.075732 5.045537 3.660468 2.490752 2.799836 15 H 4.852351 5.879171 4.384471 3.405207 3.859444 16 H 4.523541 5.352783 3.649939 2.112124 3.098051 6 7 8 9 10 6 H 0.000000 7 C 2.127267 0.000000 8 C 4.650303 4.077448 0.000000 9 H 5.564625 5.046853 1.081594 0.000000 10 H 4.725730 3.661913 1.083471 1.807583 0.000000 11 C 4.090184 2.490750 3.414787 4.004731 2.753724 12 H 5.169374 3.480754 3.840457 4.231257 3.053046 13 H 3.848613 2.799828 3.136485 3.608555 2.807754 14 C 3.480752 1.468335 3.828902 4.663399 3.115012 15 H 4.289333 2.162779 4.516556 5.346240 3.642073 16 H 2.479541 1.094533 4.858751 5.884955 4.390738 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 H 1.081457 1.804406 0.000000 14 C 1.335398 2.127271 2.134623 0.000000 15 H 2.112109 2.479537 3.098019 1.094524 0.000000 16 H 3.405201 4.289324 3.859439 2.162783 2.369786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259216 1.9635544 1.4816673 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9576481869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 0.000002 -0.000198 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) = 0.713771081068E-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=1.38D-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=8.40D-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 0.000229487 -0.000183542 -0.000010185 2 1 -0.000208357 0.000127067 -0.000159133 3 1 0.000241747 0.000118395 0.000153253 4 6 -0.000096723 0.000008849 -0.000020360 5 1 -0.000008298 -0.000001275 -0.000010239 6 1 -0.000008134 0.000000695 -0.000000574 7 6 -0.000139777 -0.000007316 0.000034937 8 6 0.000224153 0.000182335 -0.000007621 9 1 -0.000206096 -0.000122728 -0.000157076 10 1 0.000244198 -0.000123087 0.000155541 11 6 -0.000100743 -0.000004399 -0.000014936 12 1 -0.000007733 -0.000000380 -0.000001660 13 1 -0.000008039 0.000000256 -0.000004354 14 6 -0.000132325 0.000003540 0.000024289 15 1 -0.000011671 -0.000000337 0.000005879 16 1 -0.000011689 0.000001929 0.000012239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244198 RMS 0.000111059 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575127052 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282842 -0.666828 -0.424671 2 1 0 3.089199 -1.266462 -0.026035 3 1 0 1.469277 -1.258871 -0.825100 4 6 0 -0.854499 -1.504082 0.628157 5 1 0 -0.212338 -1.117335 1.407658 6 1 0 -0.885966 -2.583429 0.599738 7 6 0 -1.541519 -0.732090 -0.217597 8 6 0 2.284441 0.660536 -0.423584 9 1 0 3.092240 1.257571 -0.023968 10 1 0 1.472266 1.255186 -0.822973 11 6 0 -0.851549 1.506518 0.628808 12 1 0 -0.877124 2.585949 0.597776 13 1 0 -0.216321 1.118175 1.413165 14 6 0 -1.537528 0.736239 -0.219352 15 1 0 -2.163786 1.187739 -0.995189 16 1 0 -2.174772 -1.182009 -0.988660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806298 0.000000 4 C 3.413553 4.004645 2.751730 0.000000 5 H 3.128308 3.602480 2.798762 1.081466 0.000000 6 H 3.842409 4.234138 3.054796 1.080179 1.804423 7 C 3.830519 4.665383 3.116320 1.335391 2.134617 8 C 1.327366 2.125794 2.123636 3.955335 3.570459 9 H 2.125795 2.524036 3.099727 4.860941 4.313927 10 H 2.123632 3.099724 2.514060 3.890138 3.666396 11 C 3.956976 4.862894 3.891974 3.010602 2.810659 12 H 4.648800 5.564344 4.723644 4.090207 3.848657 13 H 3.579063 4.322528 3.674428 2.810649 2.235520 14 C 4.075043 5.045274 3.658999 2.490751 2.799826 15 H 4.851537 5.878454 4.383376 3.405200 3.859429 16 H 4.522590 5.351932 3.648528 2.112096 3.098011 6 7 8 9 10 6 H 0.000000 7 C 2.127262 0.000000 8 C 4.649943 4.076740 0.000000 9 H 5.564927 5.046580 1.081057 0.000000 10 H 4.724438 3.660416 1.082935 1.806303 0.000000 11 C 4.090195 2.490748 3.414330 4.005192 2.751536 12 H 5.169386 3.480752 3.840037 4.231667 3.051080 13 H 3.848631 2.799825 3.136382 3.609897 2.805425 14 C 3.480752 1.468335 3.828170 4.663123 3.113282 15 H 4.289327 2.162778 4.515684 5.345461 3.640753 16 H 2.479518 1.094521 4.857866 5.884182 4.389562 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 H 1.081454 1.804406 0.000000 14 C 1.335392 2.127266 2.134614 0.000000 15 H 2.112096 2.479522 3.098004 1.094520 0.000000 16 H 3.405188 4.289310 3.859423 2.162774 2.369783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260426 1.9642024 1.4820169 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9669518188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.713763850291E-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 0.000230918 -0.000001697 -0.000015787 2 1 0.000034492 0.000000788 -0.000036000 3 1 0.000004633 0.000000679 0.000032736 4 6 -0.000096273 0.000000578 -0.000010844 5 1 -0.000004167 -0.000000034 -0.000004165 6 1 -0.000008728 0.000000034 -0.000000377 7 6 -0.000145020 0.000000114 0.000028738 8 6 0.000228143 0.000000357 -0.000011593 9 1 0.000034044 -0.000000802 -0.000035324 10 1 0.000004170 -0.000000895 0.000033442 11 6 -0.000101788 0.000000387 -0.000007428 12 1 -0.000008045 0.000000048 -0.000001121 13 1 -0.000006916 0.000000154 -0.000001927 14 6 -0.000135809 0.000000285 0.000020497 15 1 -0.000013319 0.000000002 0.000003269 16 1 -0.000016335 0.000000000 0.000005882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230918 RMS 0.000060229 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 = 0.0004180726 Magnitude of analytic gradient = 0.0004172820 Magnitude of difference = 0.0000051408 Angle between gradients (degrees)= 0.6968 Pt 44 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 = 0.867285446 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49356 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 1.465886 -0.700115 -0.243531 2 1 0 2.018841 -1.247365 0.510312 3 1 0 1.327352 -1.241904 -1.171913 4 6 0 -0.337749 -1.404972 0.509485 5 1 0 -0.051723 -1.043890 1.493285 6 1 0 -0.237723 -2.477221 0.401931 7 6 0 -1.236362 -0.698064 -0.282952 8 6 0 1.467937 0.696261 -0.243075 9 1 0 2.022618 1.241289 0.511127 10 1 0 1.331308 1.239057 -1.171166 11 6 0 -0.333744 1.405815 0.509382 12 1 0 -0.230671 2.477761 0.401586 13 1 0 -0.049321 1.044209 1.493471 14 6 0 -1.234288 0.701345 -0.283099 15 1 0 -1.823226 1.227918 -1.033347 16 1 0 -1.827028 -1.223063 -1.032948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083291 0.000000 3 H 1.083799 1.818809 0.000000 4 C 2.077729 2.361854 2.371972 0.000000 5 H 2.331919 2.301059 3.007380 1.086303 0.000000 6 H 2.544997 2.572231 2.540168 1.082262 1.811101 7 C 2.702536 3.395194 2.767425 1.391108 2.162865 8 C 1.396378 2.156101 2.153831 2.870894 2.890058 9 H 2.156040 2.488657 3.079328 3.545988 3.238760 10 H 2.153835 3.079345 2.480964 3.549821 3.771461 11 C 2.870625 3.545987 3.549141 2.810789 2.654930 12 H 3.659696 4.353009 4.328884 3.885707 3.691321 13 H 2.890622 3.239631 3.771712 2.655166 2.088100 14 C 3.042465 3.874250 3.335896 2.422507 2.756781 15 H 3.893504 4.824042 4.005666 3.393977 3.831867 16 H 3.426359 4.144026 3.157496 2.151777 3.092841 6 7 8 9 10 6 H 0.000000 7 C 2.152149 0.000000 8 C 3.660096 3.042855 0.000000 9 H 4.352974 3.874610 1.083304 0.000000 10 H 4.329806 3.336809 1.083812 1.818797 0.000000 11 C 3.885709 2.422564 2.077429 2.362100 2.371592 12 H 4.954987 3.400863 2.544523 2.572581 2.539235 13 H 3.691534 2.756857 2.332109 2.301472 3.007390 14 C 3.400837 1.399410 2.702526 3.395551 2.767685 15 H 4.278072 2.148699 3.426214 4.144405 3.157563 16 H 2.481468 1.089497 3.894162 4.824622 4.007023 11 12 13 14 15 11 C 0.000000 12 H 1.082272 0.000000 13 H 1.086319 1.811124 0.000000 14 C 1.391144 2.152137 2.162846 0.000000 15 H 2.151793 2.481406 3.092782 1.089495 0.000000 16 H 3.394065 4.278124 3.831913 2.148712 2.450984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150169 3.9045680 2.4736197 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645851198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.002129 0.000005 0.000320 Rot= 0.999953 0.000003 0.009671 -0.000006 Ang= 1.11 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) = 0.111553806335 A.U. after 17 cycles NFock= 16 Conv=0.25D-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 -0.013999887 -0.008098166 0.005650017 2 1 0.000815680 0.000325746 -0.000490431 3 1 0.000864916 0.000316114 -0.000222494 4 6 0.015787322 0.003659360 -0.003224313 5 1 -0.001170549 -0.000425906 0.000495295 6 1 0.000257105 0.000206417 -0.000179436 7 6 -0.002100929 0.005664117 -0.002596921 8 6 -0.013985285 0.008126424 0.005644926 9 1 0.000798445 -0.000323178 -0.000485693 10 1 0.000867070 -0.000322713 -0.000224122 11 6 0.015771049 -0.003703606 -0.003226050 12 1 0.000254730 -0.000205838 -0.000173923 13 1 -0.001155187 0.000426439 0.000481575 14 6 -0.002115729 -0.005647495 -0.002590877 15 1 -0.000445637 0.000184394 0.000572523 16 1 -0.000443114 -0.000182110 0.000569924 ------------------------------------------------------------------- Cartesian Forces: Max 0.015787322 RMS 0.005057840 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 = 0.000018910 at pt 46 Maximum DWI gradient std dev = 0.026776450 at pt 35 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 1.450451 -0.708751 -0.237264 2 1 0 2.030869 -1.244015 0.504840 3 1 0 1.338815 -1.238632 -1.176358 4 6 0 -0.320468 -1.400972 0.505690 5 1 0 -0.066710 -1.048995 1.501994 6 1 0 -0.234795 -2.474959 0.399709 7 6 0 -1.238617 -0.691899 -0.285751 8 6 0 1.452515 0.704927 -0.236817 9 1 0 2.034486 1.237948 0.505701 10 1 0 1.342793 1.235714 -1.175639 11 6 0 -0.316478 1.401770 0.505584 12 1 0 -0.227786 2.475506 0.399426 13 1 0 -0.064152 1.049311 1.502085 14 6 0 -1.236564 0.695196 -0.285893 15 1 0 -1.829652 1.230731 -1.025960 16 1 0 -1.833419 -1.225843 -1.025596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083565 0.000000 3 H 1.084036 1.818075 0.000000 4 C 2.041398 2.356570 2.368303 0.000000 5 H 2.332930 2.330705 3.030681 1.086693 0.000000 6 H 2.522951 2.580603 2.547301 1.082599 1.810154 7 C 2.689558 3.408725 2.781232 1.404337 2.167237 8 C 1.413680 2.164007 2.161732 2.851246 2.899613 9 H 2.163961 2.481966 3.073552 3.536906 3.261553 10 H 2.161731 3.073519 2.474349 3.541951 3.791611 11 C 2.850993 3.536979 3.541278 2.802746 2.657342 12 H 3.655317 4.352869 4.328065 3.879042 3.696445 13 H 2.900024 3.262354 3.791709 2.657516 2.098308 14 C 3.032075 3.880969 3.341436 2.420694 2.758134 15 H 3.891363 4.834392 4.019895 3.398449 3.833493 16 H 3.416526 4.156355 3.175840 2.159751 3.088890 6 7 8 9 10 6 H 0.000000 7 C 2.157966 0.000000 8 C 3.655662 3.032444 0.000000 9 H 4.352763 3.881225 1.083574 0.000000 10 H 4.328926 3.342345 1.084048 1.818061 0.000000 11 C 3.879035 2.420745 2.041100 2.356665 2.367966 12 H 4.950470 3.394658 2.522532 2.580837 2.546494 13 H 3.696598 2.758177 2.332951 2.330804 3.030585 14 C 3.394625 1.387097 2.689545 3.408954 2.781527 15 H 4.278814 2.143301 3.416408 4.156633 3.175978 16 H 2.479392 1.089153 3.891967 4.834854 4.021206 11 12 13 14 15 11 C 0.000000 12 H 1.082609 0.000000 13 H 1.086697 1.810156 0.000000 14 C 1.404365 2.157961 2.167213 0.000000 15 H 2.159764 2.479348 3.088838 1.089152 0.000000 16 H 3.398525 4.278870 3.833510 2.143313 2.456577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260263 3.9382937 2.4886599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406768467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000203 -0.000001 0.000166 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) = 0.107300654962 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-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=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029489230 -0.016215957 0.012077708 2 1 0.001766130 0.000645951 -0.000963566 3 1 0.001761435 0.000632465 -0.000540812 4 6 0.032895770 0.007811619 -0.007418081 5 1 -0.002363117 -0.000870592 0.001121484 6 1 0.000494484 0.000407143 -0.000363868 7 6 -0.004009750 0.010454468 -0.005165861 8 6 -0.029458947 0.016285633 0.012068061 9 1 0.001756147 -0.000647500 -0.000960228 10 1 0.001762742 -0.000640826 -0.000542712 11 6 0.032877118 -0.007898353 -0.007418656 12 1 0.000489526 -0.000407330 -0.000359725 13 1 -0.002353277 0.000874304 0.001118049 14 6 -0.004044575 -0.010435342 -0.005160508 15 1 -0.001043468 0.000454868 0.001255881 16 1 -0.001040989 -0.000450551 0.001252834 ------------------------------------------------------------------- Cartesian Forces: Max 0.032895770 RMS 0.010504009 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 = 0.000013457 at pt 17 Maximum DWI gradient std dev = 0.010489867 at pt 17 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 1.434842 -0.717251 -0.230833 2 1 0 2.042305 -1.240143 0.499172 3 1 0 1.349696 -1.234807 -1.180159 4 6 0 -0.303089 -1.396900 0.501663 5 1 0 -0.081260 -1.054309 1.509551 6 1 0 -0.231742 -2.472614 0.397456 7 6 0 -1.240708 -0.686538 -0.288479 8 6 0 1.436924 0.713466 -0.230390 9 1 0 2.045865 1.234058 0.500046 10 1 0 1.353682 1.231841 -1.179452 11 6 0 -0.299108 1.397652 0.501558 12 1 0 -0.224761 2.473159 0.397195 13 1 0 -0.078654 1.054654 1.509619 14 6 0 -1.238672 0.689844 -0.288618 15 1 0 -1.836596 1.233810 -1.017922 16 1 0 -1.840350 -1.228894 -1.017573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084128 0.000000 3 H 1.084589 1.816559 0.000000 4 C 2.004713 2.350628 2.363577 0.000000 5 H 2.332618 2.359009 3.052008 1.087389 0.000000 6 H 2.500709 2.588556 2.553817 1.083103 1.808588 7 C 2.676346 3.421263 2.793901 1.417063 2.170826 8 C 1.430719 2.171482 2.169202 2.831464 2.908144 9 H 2.171438 2.474203 3.066436 3.526971 3.283350 10 H 2.169199 3.066380 2.466651 3.532890 3.810023 11 C 2.831217 3.527064 3.532218 2.794554 2.660004 12 H 3.650674 4.351850 4.326196 3.872261 3.701481 13 H 2.908520 3.284138 3.810081 2.660162 2.108965 14 C 3.021743 3.887193 3.346457 2.419578 2.759545 15 H 3.889531 4.844366 4.033961 3.403147 3.834685 16 H 3.406996 4.168411 3.194192 2.167827 3.084029 6 7 8 9 10 6 H 0.000000 7 C 2.163005 0.000000 8 C 3.650992 3.022101 0.000000 9 H 4.351717 3.887418 1.084141 0.000000 10 H 4.327031 3.347368 1.084601 1.816545 0.000000 11 C 3.872252 2.419631 2.004411 2.350674 2.363261 12 H 4.945779 3.389097 2.500316 2.588763 2.553070 13 H 3.701616 2.759578 2.332599 2.359027 3.051899 14 C 3.389063 1.376383 2.676334 3.421454 2.794217 15 H 4.279770 2.138903 3.406889 4.168660 3.194365 16 H 2.477250 1.088715 3.890108 4.844788 4.035253 11 12 13 14 15 11 C 0.000000 12 H 1.083114 0.000000 13 H 1.087398 1.808588 0.000000 14 C 1.417092 2.163000 2.170803 0.000000 15 H 2.167840 2.477207 3.083978 1.088713 0.000000 16 H 3.403223 4.279824 3.834692 2.138913 2.462707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372719 3.9731322 2.5035533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270472064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100382140980 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=9.22D-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=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-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 -0.041969621 -0.021885423 0.017447326 2 1 0.002377500 0.000976233 -0.001339610 3 1 0.002317207 0.000958903 -0.000664708 4 6 0.046272063 0.011358754 -0.011343620 5 1 -0.003180281 -0.001232767 0.001424182 6 1 0.000736521 0.000572360 -0.000535817 7 6 -0.004953234 0.012420541 -0.006884504 8 6 -0.041924656 0.021988678 0.017436555 9 1 0.002366481 -0.000980033 -0.001337383 10 1 0.002318222 -0.000969151 -0.000666977 11 6 0.046245900 -0.011481997 -0.011339414 12 1 0.000730494 -0.000573054 -0.000531688 13 1 -0.003171364 0.001239882 0.001419695 14 6 -0.004993404 -0.012399051 -0.006878760 15 1 -0.001586902 0.000717808 0.001898898 16 1 -0.001584924 -0.000711683 0.001895824 ------------------------------------------------------------------- Cartesian Forces: Max 0.046272063 RMS 0.014728940 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 = 0.000021087 at pt 28 Maximum DWI gradient std dev = 0.006506153 at pt 24 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 1.418879 -0.725302 -0.224151 2 1 0 2.052774 -1.235736 0.493435 3 1 0 1.359620 -1.230455 -1.183106 4 6 0 -0.285615 -1.392551 0.497182 5 1 0 -0.095053 -1.059721 1.515839 6 1 0 -0.228205 -2.470052 0.394938 7 6 0 -1.242445 -0.682185 -0.291006 8 6 0 1.420978 0.721556 -0.223712 9 1 0 2.056288 1.229633 0.494317 10 1 0 1.363610 1.227446 -1.182409 11 6 0 -0.281644 1.393256 0.497080 12 1 0 -0.221250 2.470593 0.394694 13 1 0 -0.092412 1.060098 1.515889 14 6 0 -1.240424 0.685498 -0.291143 15 1 0 -1.843985 1.237221 -1.009132 16 1 0 -1.847733 -1.232277 -1.008796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085032 0.000000 3 H 1.085488 1.814188 0.000000 4 C 1.967446 2.343644 2.357210 0.000000 5 H 2.330535 2.385258 3.070754 1.088463 0.000000 6 H 2.477965 2.595400 2.558908 1.083863 1.806428 7 C 2.662513 3.432235 2.804850 1.428771 2.173414 8 C 1.446860 2.178178 2.175902 2.810978 2.915020 9 H 2.178132 2.465372 3.057961 3.515731 3.303471 10 H 2.175899 3.057885 2.457904 3.522123 3.826143 11 C 2.810737 3.515839 3.521453 2.785810 2.662665 12 H 3.645098 4.349461 4.322772 3.865039 3.706212 13 H 2.915372 3.304253 3.826173 2.662813 2.119821 14 C 3.011102 3.892538 3.350627 2.418968 2.760950 15 H 3.887670 4.853654 4.047564 3.407815 3.835386 16 H 3.397565 4.179792 3.212087 2.175746 3.078221 6 7 8 9 10 6 H 0.000000 7 C 2.166950 0.000000 8 C 3.645394 3.011452 0.000000 9 H 4.349305 3.892739 1.085047 0.000000 10 H 4.323585 3.351538 1.085502 1.814171 0.000000 11 C 3.865028 2.419023 1.967142 2.343653 2.356912 12 H 4.940650 3.384232 2.477593 2.595590 2.558212 13 H 3.706336 2.760976 2.330488 2.385218 3.070637 14 C 3.384197 1.367684 2.662500 3.432395 2.805183 15 H 4.280892 2.135808 3.397467 4.180018 3.212287 16 H 2.474960 1.088209 3.888225 4.854043 4.048840 11 12 13 14 15 11 C 0.000000 12 H 1.083875 0.000000 13 H 1.088474 1.806425 0.000000 14 C 1.428801 2.166945 2.173388 0.000000 15 H 2.175760 2.474915 3.078167 1.088207 0.000000 16 H 3.407891 4.280944 3.835384 2.135817 2.469501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499377 4.0103933 2.5189105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346293374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.916087195231E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-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=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050529983 -0.024408029 0.021337841 2 1 0.002535305 0.001268817 -0.001562235 3 1 0.002451648 0.001246911 -0.000576646 4 6 0.054818921 0.014167385 -0.014764118 5 1 -0.003511425 -0.001454641 0.001373054 6 1 0.001007902 0.000720231 -0.000704572 7 6 -0.004781729 0.011857304 -0.007530580 8 6 -0.050477111 0.024533276 0.021324100 9 1 0.002523655 -0.001272834 -0.001560214 10 1 0.002452126 -0.001257990 -0.000579019 11 6 0.054783583 -0.014313024 -0.014756922 12 1 0.001001201 -0.000721630 -0.000700497 13 1 -0.003502612 0.001463002 0.001368697 14 6 -0.004819512 -0.011836159 -0.007524678 15 1 -0.001976619 0.000930680 0.002429384 16 1 -0.001975350 -0.000923299 0.002426405 ------------------------------------------------------------------- Cartesian Forces: Max 0.054818921 RMS 0.017435219 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 = 0.000018831 at pt 45 Maximum DWI gradient std dev = 0.004532398 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # 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 1.402584 -0.732826 -0.217221 2 1 0 2.061968 -1.230843 0.487772 3 1 0 1.368311 -1.225625 -1.185102 4 6 0 -0.268098 -1.387917 0.492227 5 1 0 -0.107797 -1.065120 1.520742 6 1 0 -0.224037 -2.467252 0.392086 7 6 0 -1.243797 -0.678760 -0.293310 8 6 0 1.404700 0.729120 -0.216787 9 1 0 2.065439 1.224725 0.488661 10 1 0 1.372302 1.222576 -1.184415 11 6 0 -0.264139 1.388576 0.492127 12 1 0 -0.217107 2.467786 0.391856 13 1 0 -0.105125 1.065527 1.520776 14 6 0 -1.241787 0.682080 -0.293445 15 1 0 -1.851692 1.240932 -0.999600 16 1 0 -1.855437 -1.235960 -0.999273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086197 0.000000 3 H 1.086655 1.810993 0.000000 4 C 1.929674 2.335358 2.348959 0.000000 5 H 2.326411 2.408811 3.086463 1.089834 0.000000 6 H 2.454666 2.600708 2.562173 1.084865 1.803705 7 C 2.648027 3.441361 2.813799 1.439431 2.174984 8 C 1.461947 2.184001 2.181739 2.789767 2.919923 9 H 2.183953 2.455571 3.048227 3.503043 3.321376 10 H 2.181737 3.048132 2.448204 3.509518 3.839547 11 C 2.789532 3.503163 3.508852 2.776497 2.665167 12 H 3.638446 4.345485 4.317596 3.857347 3.710493 13 H 2.920256 3.322153 3.839553 2.665307 2.130648 14 C 3.000077 3.896712 3.353655 2.418727 2.762230 15 H 3.885634 4.861962 4.060386 3.412355 3.835514 16 H 3.388133 4.190154 3.229116 2.183417 3.071467 6 7 8 9 10 6 H 0.000000 7 C 2.169880 0.000000 8 C 3.638723 3.000420 0.000000 9 H 4.345310 3.896893 1.086212 0.000000 10 H 4.318389 3.354567 1.086670 1.810973 0.000000 11 C 3.857334 2.418785 1.929369 2.335336 2.348678 12 H 4.935043 3.379985 2.454315 2.600882 2.561523 13 H 3.710608 2.762249 2.326342 2.408724 3.086343 14 C 3.379949 1.360842 2.648014 3.441496 2.814147 15 H 4.282135 2.133917 3.388043 4.190358 3.229339 16 H 2.472534 1.087639 3.886170 4.862323 4.061647 11 12 13 14 15 11 C 0.000000 12 H 1.084878 0.000000 13 H 1.089846 1.803699 0.000000 14 C 1.439463 2.169874 2.174955 0.000000 15 H 2.183431 2.472486 3.071410 1.087637 0.000000 16 H 3.412432 4.282184 3.835503 2.133925 2.476895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643922 4.0503877 2.5348905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5671774827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.817317422488E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=5.88D-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 -0.055863379 -0.024653113 0.023963939 2 1 0.002364836 0.001496868 -0.001641163 3 1 0.002278047 0.001472211 -0.000365045 4 6 0.059538285 0.016255534 -0.017608521 5 1 -0.003471938 -0.001553627 0.001108951 6 1 0.001288306 0.000844148 -0.000866522 7 6 -0.003898663 0.010040449 -0.007435407 8 6 -0.055807219 0.024791195 0.023946638 9 1 0.002352946 -0.001500169 -0.001639307 10 1 0.002277840 -0.001483179 -0.000367459 11 6 0.059493662 -0.016412564 -0.017598640 12 1 0.001281218 -0.000846321 -0.000862558 13 1 -0.003463241 0.001561979 0.001104926 14 6 -0.003930657 -0.010021561 -0.007429559 15 1 -0.002220308 0.001089036 0.002846260 16 1 -0.002219735 -0.001080885 0.002843466 ------------------------------------------------------------------- Cartesian Forces: Max 0.059538285 RMS 0.018977678 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 = 0.000014009 at pt 45 Maximum DWI gradient std dev = 0.003305594 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # 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 1.386005 -0.739791 -0.210059 2 1 0 2.069691 -1.225536 0.482329 3 1 0 1.375584 -1.220381 -1.186134 4 6 0 -0.250592 -1.383027 0.486806 5 1 0 -0.119279 -1.070417 1.524238 6 1 0 -0.219154 -2.464220 0.388850 7 6 0 -1.244760 -0.676127 -0.295391 8 6 0 1.388137 0.736126 -0.209630 9 1 0 2.073121 1.219408 0.483224 10 1 0 1.379573 1.217296 -1.185455 11 6 0 -0.246648 1.383640 0.486709 12 1 0 -0.212249 2.464746 0.388634 13 1 0 -0.116577 1.070852 1.524258 14 6 0 -1.242758 0.679452 -0.295524 15 1 0 -1.859611 1.244901 -0.989325 16 1 0 -1.863354 -1.239900 -0.989007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087555 0.000000 3 H 1.088025 1.807092 0.000000 4 C 1.891514 2.325625 2.338724 0.000000 5 H 2.320125 2.429244 3.098907 1.091436 0.000000 6 H 2.430820 2.604206 2.563377 1.086077 1.800491 7 C 2.632919 3.448519 2.820610 1.449107 2.175597 8 C 1.475919 2.188936 2.186696 2.767900 2.922705 9 H 2.188888 2.444946 3.037414 3.488885 3.336709 10 H 2.186693 3.037300 2.437680 3.495079 3.850016 11 C 2.767671 3.489017 3.494419 2.766670 2.667411 12 H 3.630689 4.339839 4.310600 3.849216 3.714245 13 H 2.923019 3.337481 3.850003 2.667544 2.141271 14 C 2.988637 3.899532 3.355334 2.418730 2.763292 15 H 3.883334 4.869110 4.072203 3.416711 3.835029 16 H 3.378640 4.199271 3.244990 2.190780 3.063809 6 7 8 9 10 6 H 0.000000 7 C 2.171941 0.000000 8 C 3.630948 2.988974 0.000000 9 H 4.339649 3.899696 1.087571 0.000000 10 H 4.311372 3.356247 1.088040 1.807070 0.000000 11 C 3.849203 2.418791 1.891213 2.325578 2.338461 12 H 4.928971 3.376249 2.430490 2.604367 2.562769 13 H 3.714352 2.763305 2.320038 2.429115 3.098784 14 C 3.376212 1.355581 2.632907 3.448631 2.820970 15 H 4.283462 2.133058 3.378556 4.199456 3.245234 16 H 2.469989 1.087015 3.883852 4.869446 4.073449 11 12 13 14 15 11 C 0.000000 12 H 1.086090 0.000000 13 H 1.091450 1.800482 0.000000 14 C 1.449140 2.171934 2.175565 0.000000 15 H 2.190793 2.469938 3.063749 1.087014 0.000000 16 H 3.416788 4.283509 3.835011 2.133066 2.484804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808161 4.0932131 2.5515594 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264179667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.712875853078E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058715785 -0.023544142 0.025579374 2 1 0.002002620 0.001654600 -0.001606686 3 1 0.001921550 0.001631321 -0.000107720 4 6 0.061498202 0.017635415 -0.019823779 5 1 -0.003196156 -0.001564227 0.000750794 6 1 0.001552070 0.000935610 -0.001015295 7 6 -0.002697568 0.007937892 -0.006940330 8 6 -0.058658770 0.023688006 0.025558387 9 1 0.001990897 -0.001656744 -0.001605033 10 1 0.001920646 -0.001641561 -0.000110166 11 6 0.061444793 -0.017795862 -0.019811300 12 1 0.001544821 -0.000938528 -0.001011478 13 1 -0.003187732 0.001571827 0.000747228 14 6 -0.002723291 -0.007922147 -0.006934614 15 1 -0.002348135 0.001196564 0.003166587 16 1 -0.002348161 -0.001188023 0.003164031 ------------------------------------------------------------------- Cartesian Forces: Max 0.061498202 RMS 0.019695107 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 = 0.000010192 at pt 45 Maximum DWI gradient std dev = 0.002476958 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 = 1.56760 # 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 1.369201 -0.746200 -0.202688 2 1 0 2.075861 -1.219892 0.477229 3 1 0 1.381352 -1.214786 -1.186251 4 6 0 -0.233145 -1.377926 0.480945 5 1 0 -0.129383 -1.075562 1.526382 6 1 0 -0.213528 -2.460989 0.385199 7 6 0 -1.245347 -0.674130 -0.297262 8 6 0 1.371349 0.742576 -0.202265 9 1 0 2.079253 1.213758 0.478129 10 1 0 1.385338 1.211668 -1.185580 11 6 0 -0.229217 1.378494 0.480852 12 1 0 -0.206646 2.461503 0.384995 13 1 0 -0.126654 1.076021 1.526390 14 6 0 -1.243352 0.677459 -0.297394 15 1 0 -1.867667 1.249088 -0.978295 16 1 0 -1.871412 -1.244058 -0.977986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089054 0.000000 3 H 1.089549 1.802646 0.000000 4 C 1.853091 2.314411 2.326534 0.000000 5 H 2.311691 2.446355 3.108067 1.093219 0.000000 6 H 2.406479 2.605780 2.562443 1.087463 1.796882 7 C 2.617251 3.453711 2.825272 1.457906 2.175362 8 C 1.488777 2.193018 2.190797 2.745489 2.923361 9 H 2.192970 2.433652 3.025731 3.473330 3.349312 10 H 2.190795 3.025597 2.426457 3.478907 3.857530 11 C 2.745267 3.473472 3.478256 2.756423 2.669361 12 H 3.621881 4.332553 4.301820 3.840720 3.717468 13 H 2.923659 3.350079 3.857499 2.669486 2.151585 14 C 2.976777 3.900917 3.355552 2.418871 2.764085 15 H 3.880728 4.875021 4.082897 3.420855 3.833932 16 H 3.369053 4.207041 3.259556 2.197799 3.055309 6 7 8 9 10 6 H 0.000000 7 C 2.173308 0.000000 8 C 3.622123 2.977109 0.000000 9 H 4.332348 3.901066 1.089071 0.000000 10 H 4.302571 3.356463 1.089565 1.802623 0.000000 11 C 3.840706 2.418935 1.852796 2.314342 2.326288 12 H 4.922497 3.372917 2.406170 2.605931 2.561876 13 H 3.717567 2.764093 2.311590 2.446190 3.107942 14 C 3.372880 1.351590 2.617241 3.453803 2.825644 15 H 4.284852 2.133039 3.368976 4.207207 3.259817 16 H 2.467341 1.086351 3.881231 4.875334 4.084128 11 12 13 14 15 11 C 0.000000 12 H 1.087478 0.000000 13 H 1.093233 1.796871 0.000000 14 C 1.457939 2.173299 2.175329 0.000000 15 H 2.197811 2.467286 3.055246 1.086350 0.000000 16 H 3.420934 4.284897 3.833907 2.133047 2.493148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992472 4.1388255 2.5689172 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125213990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.606559975758E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.059579454 -0.021674636 0.026349420 2 1 0.001550078 0.001745167 -0.001488927 3 1 0.001477857 0.001729259 0.000144649 4 6 0.061390262 0.018322751 -0.021377561 5 1 -0.002787072 -0.001517309 0.000375202 6 1 0.001778212 0.000989503 -0.001146316 7 6 -0.001423805 0.006021532 -0.006258477 8 6 -0.059522662 0.021818665 0.026324905 9 1 0.001538877 -0.001746039 -0.001487534 10 1 0.001476332 -0.001738455 0.000142181 11 6 0.061328916 -0.018480636 -0.021362501 12 1 0.001770995 -0.000993050 -0.001142674 13 1 -0.002779099 0.001523757 0.000372188 14 6 -0.001444174 -0.006009141 -0.006252920 15 1 -0.002387384 0.001258588 0.003405330 16 1 -0.002387881 -0.001249958 0.003403033 ------------------------------------------------------------------- Cartesian Forces: Max 0.061390262 RMS 0.019788398 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= -0.0038927388 Current lowest Hessian eigenvalue = 0.0003082097 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007937 at pt 45 Maximum DWI gradient std dev = 0.001968108 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 = 1.82887 # 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 1.352228 -0.752072 -0.195130 2 1 0 2.080484 -1.213977 0.472569 3 1 0 1.385615 -1.208884 -1.185539 4 6 0 -0.215799 -1.372672 0.474678 5 1 0 -0.138077 -1.080545 1.527276 6 1 0 -0.207162 -2.457602 0.381099 7 6 0 -1.245580 -0.672620 -0.298943 8 6 0 1.354392 0.748488 -0.194715 9 1 0 2.083839 1.207841 0.473472 10 1 0 1.389595 1.205737 -1.184877 11 6 0 -0.211890 1.373195 0.474589 12 1 0 -0.200305 2.458104 0.380907 13 1 0 -0.135322 1.081024 1.527275 14 6 0 -1.243590 0.675952 -0.299073 15 1 0 -1.875822 1.253462 -0.966470 16 1 0 -1.879569 -1.248403 -0.966168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090658 0.000000 3 H 1.091193 1.797829 0.000000 4 C 1.814523 2.301761 2.312503 0.000000 5 H 2.301214 2.460127 3.114076 1.095145 0.000000 6 H 2.381716 2.605435 2.559411 1.088993 1.792981 7 C 2.601095 3.457022 2.827865 1.465950 2.174406 8 C 1.500562 2.196303 2.194086 2.722665 2.921999 9 H 2.196257 2.421821 3.013370 3.456499 3.359184 10 H 2.194085 3.013216 2.414625 3.461156 3.862206 11 C 2.722452 3.456651 3.460517 2.745870 2.671037 12 H 3.612119 4.323723 4.291352 3.831955 3.720224 13 H 2.922280 3.359944 3.862161 2.671153 2.161570 14 C 2.964511 3.900863 3.354273 2.419071 2.764596 15 H 3.877813 4.879697 4.092445 3.424787 3.832247 16 H 3.359368 4.213451 3.272783 2.204452 3.046019 6 7 8 9 10 6 H 0.000000 7 C 2.174150 0.000000 8 C 3.612344 2.964839 0.000000 9 H 4.323505 3.900999 1.090675 0.000000 10 H 4.292082 3.355183 1.091208 1.797805 0.000000 11 C 3.831941 2.419138 1.814240 2.301676 2.312276 12 H 4.915711 3.369901 2.381430 2.605578 2.558883 13 H 3.720316 2.764600 2.301103 2.459930 3.113951 14 C 3.369864 1.348574 2.601089 3.457096 2.828247 15 H 4.286300 2.133681 3.359298 4.213600 3.273060 16 H 2.464597 1.085660 3.878301 4.879990 4.093662 11 12 13 14 15 11 C 0.000000 12 H 1.089008 0.000000 13 H 1.095160 1.792968 0.000000 14 C 1.465983 2.174139 2.174371 0.000000 15 H 2.204463 2.464537 3.045955 1.085658 0.000000 16 H 3.424867 4.286343 3.832217 2.133689 2.501868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196225 4.1871027 2.5869181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246686192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.501321305091E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.058722039 -0.019367497 0.026358074 2 1 0.001076542 0.001774709 -0.001313379 3 1 0.001014727 0.001773405 0.000362040 4 6 0.059588190 0.018329125 -0.022243378 5 1 -0.002317135 -0.001436989 0.000027921 6 1 0.001951207 0.001002720 -0.001256588 7 6 -0.000212236 0.004447961 -0.005502366 8 6 -0.058665942 0.019506805 0.026330409 9 1 0.001066154 -0.001774390 -0.001312299 10 1 0.001012700 -0.001781377 0.000359499 11 6 0.059520074 -0.018479590 -0.022225780 12 1 0.001944188 -0.001006733 -0.001253140 13 1 -0.002309776 0.001442131 0.000025516 14 6 -0.000228611 -0.004438764 -0.005496959 15 1 -0.002358611 0.001280136 0.003571225 16 1 -0.002359432 -0.001271652 0.003569203 ------------------------------------------------------------------- Cartesian Forces: Max 0.059588190 RMS 0.019354940 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661205 at pt 47 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09015 # 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 1.335136 -0.757428 -0.187406 2 1 0 2.083621 -1.207835 0.468419 3 1 0 1.388429 -1.202693 -1.184103 4 6 0 -0.198590 -1.367325 0.468033 5 1 0 -0.145395 -1.085398 1.527042 6 1 0 -0.200068 -2.454116 0.376502 7 6 0 -1.245479 -0.671476 -0.300454 8 6 0 1.337317 0.753885 -0.187000 9 1 0 2.086940 1.201702 0.469326 10 1 0 1.392402 1.199520 -1.183450 11 6 0 -0.194701 1.367805 0.467950 12 1 0 -0.193236 2.454604 0.376322 13 1 0 -0.142615 1.085893 1.527033 14 6 0 -1.243494 0.674810 -0.300583 15 1 0 -1.884076 1.258009 -0.953765 16 1 0 -1.887827 -1.252920 -0.953470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092338 0.000000 3 H 1.092934 1.792804 0.000000 4 C 1.775920 2.287777 2.296799 0.000000 5 H 2.288858 2.470664 3.117159 1.097184 0.000000 6 H 2.356607 2.603248 2.554383 1.090640 1.788888 7 C 2.584520 3.458577 2.828516 1.473349 2.172846 8 C 1.511315 2.198838 2.196594 2.699558 2.918790 9 H 2.198794 2.409539 3.000476 3.438538 3.366438 10 H 2.196595 3.000302 2.402216 3.441997 3.864250 11 C 2.699354 3.438702 3.441372 2.735133 2.672510 12 H 3.601508 4.313469 4.279300 3.823032 3.722641 13 H 2.919056 3.367191 3.864192 2.672619 2.171292 14 C 2.951855 3.899411 3.351513 2.419278 2.764844 15 H 3.874613 4.883197 4.100903 3.428520 3.830009 16 H 3.349605 4.218554 3.284748 2.210719 3.035962 6 7 8 9 10 6 H 0.000000 7 C 2.174618 0.000000 8 C 3.601717 2.952180 0.000000 9 H 4.313239 3.899535 1.092354 0.000000 10 H 4.280008 3.352420 1.092949 1.792779 0.000000 11 C 3.823019 2.419348 1.775652 2.287681 2.296593 12 H 4.908725 3.367137 2.356346 2.603386 2.553893 13 H 3.722726 2.764844 2.288742 2.470440 3.117035 14 C 3.367099 1.346287 2.584519 3.458636 2.828908 15 H 4.287816 2.134838 3.349544 4.218688 3.285040 16 H 2.461753 1.084950 3.875087 4.883471 4.102103 11 12 13 14 15 11 C 0.000000 12 H 1.090655 0.000000 13 H 1.097199 1.788873 0.000000 14 C 1.473381 2.174605 2.172810 0.000000 15 H 2.210728 2.461689 3.035897 1.084949 0.000000 16 H 3.428601 4.287857 3.829974 2.134846 2.510932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418243 4.2378973 2.6054905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3615623495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.399747103818E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 -0.056249215 -0.016777935 0.025630214 2 1 0.000628612 0.001749433 -0.001100475 3 1 0.000579373 0.001770381 0.000527589 4 6 0.056254358 0.017651304 -0.022387059 5 1 -0.001836574 -0.001341484 -0.000264450 6 1 0.002059477 0.000973009 -0.001344011 7 6 0.000862662 0.003222521 -0.004725268 8 6 -0.056194238 0.016908123 0.025599969 9 1 0.000619265 -0.001748138 -0.001099740 10 1 0.000576977 -0.001777163 0.000524985 11 6 0.056181068 -0.017790075 -0.022367096 12 1 0.002052812 -0.000977297 -0.001340774 13 1 -0.001829961 0.001345323 -0.000266222 14 6 0.000848930 -0.003216149 -0.004719994 15 1 -0.002276279 0.001264610 0.003667039 16 1 -0.002277266 -0.001256464 0.003665294 ------------------------------------------------------------------- Cartesian Forces: Max 0.056254358 RMS 0.018427954 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489336 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35143 # 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 1.317973 -0.762281 -0.179529 2 1 0 2.085363 -1.201480 0.464836 3 1 0 1.389892 -1.196189 -1.182048 4 6 0 -0.181554 -1.361954 0.461032 5 1 0 -0.151417 -1.090204 1.525801 6 1 0 -0.192248 -2.450594 0.371327 7 6 0 -1.245059 -0.670598 -0.301816 8 6 0 1.320171 0.758777 -0.179133 9 1 0 2.088650 1.195353 0.465744 10 1 0 1.393856 1.192993 -1.181406 11 6 0 -0.177689 1.362393 0.460956 12 1 0 -0.185439 2.451066 0.371158 13 1 0 -0.148614 1.090712 1.525786 14 6 0 -1.243077 0.673934 -0.301944 15 1 0 -1.892479 1.262731 -0.940024 16 1 0 -1.896234 -1.257612 -0.939734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094071 0.000000 3 H 1.094757 1.787718 0.000000 4 C 1.737385 2.272593 2.279613 0.000000 5 H 2.274817 2.478148 3.117581 1.099312 0.000000 6 H 2.331225 2.599335 2.547484 1.092382 1.784696 7 C 2.567585 3.458512 2.827371 1.480188 2.170785 8 C 1.521060 2.200642 2.198316 2.676283 2.913949 9 H 2.200602 2.396835 2.987132 3.419600 3.371260 10 H 2.198320 2.986937 2.389185 3.421589 3.863913 11 C 2.676092 3.419776 3.420982 2.724350 2.673915 12 H 3.590139 4.301908 4.265746 3.814081 3.724909 13 H 2.914200 3.372005 3.863844 2.674015 2.180918 14 C 2.938822 3.896620 3.347309 2.419464 2.764879 15 H 3.871179 4.885612 4.108385 3.432084 3.827257 16 H 3.339818 4.222450 3.295620 2.216565 3.025107 6 7 8 9 10 6 H 0.000000 7 C 2.174838 0.000000 8 C 3.590331 2.939144 0.000000 9 H 4.301667 3.896735 1.094087 0.000000 10 H 4.266430 3.348212 1.094771 1.787694 0.000000 11 C 3.814069 2.419536 1.737138 2.272492 2.279430 12 H 4.901665 3.364591 2.330992 2.599470 2.547032 13 H 3.724987 2.764875 2.274700 2.477901 3.117461 14 C 3.364552 1.344534 2.567591 3.458559 2.827772 15 H 4.289431 2.136405 3.339767 4.222572 3.295926 16 H 2.458791 1.084229 3.871640 4.885868 4.109569 11 12 13 14 15 11 C 0.000000 12 H 1.092397 0.000000 13 H 1.099327 1.784681 0.000000 14 C 1.480218 2.174824 2.170749 0.000000 15 H 2.216570 2.458724 3.025041 1.084229 0.000000 16 H 3.432165 4.289469 3.827217 2.136413 2.520346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657100 4.2910694 2.6245463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217509585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.304356189774E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-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 -0.052151526 -0.013965920 0.024148794 2 1 0.000238147 0.001673740 -0.000866012 3 1 0.000204946 0.001724270 0.000632133 4 6 0.051415571 0.016266194 -0.021760488 5 1 -0.001380575 -0.001244504 -0.000486665 6 1 0.002093490 0.000898159 -0.001406818 7 6 0.001753756 0.002292651 -0.003947314 8 6 -0.052098510 0.014082768 0.024116837 9 1 0.000230009 -0.001671764 -0.000865642 10 1 0.000202313 -0.001729974 0.000629481 11 6 0.051339389 -0.016389303 -0.021738593 12 1 0.002087337 -0.000902514 -0.001403817 13 1 -0.001374805 0.001247155 -0.000487811 14 6 0.001741480 -0.002288596 -0.003942156 15 1 -0.002150013 0.001213033 0.003689772 16 1 -0.002151008 -0.001205394 0.003688299 ------------------------------------------------------------------- Cartesian Forces: Max 0.052151526 RMS 0.017000994 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431412 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61272 # 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 1.300782 -0.766616 -0.171503 2 1 0 2.085815 -1.194892 0.461874 3 1 0 1.390121 -1.189302 -1.179474 4 6 0 -0.164734 -1.356646 0.453680 5 1 0 -0.156258 -1.095118 1.523659 6 1 0 -0.183664 -2.447116 0.365420 7 6 0 -1.244322 -0.669915 -0.303045 8 6 0 1.302998 0.763150 -0.171118 9 1 0 2.089071 1.188772 0.462784 10 1 0 1.394073 1.186084 -1.178843 11 6 0 -0.160896 1.357045 0.453612 12 1 0 -0.176880 2.447570 0.365264 13 1 0 -0.153434 1.095634 1.523641 14 6 0 -1.242345 0.673252 -0.303170 15 1 0 -1.901148 1.267654 -0.924976 16 1 0 -1.904907 -1.262504 -0.924692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095840 0.000000 3 H 1.096655 1.782708 0.000000 4 C 1.699037 2.256370 2.261144 0.000000 5 H 2.259304 2.482788 3.115620 1.101510 0.000000 6 H 2.305634 2.593821 2.538817 1.094200 1.780497 7 C 2.550335 3.456952 2.824568 1.486520 2.168301 8 C 1.529767 2.201683 2.199191 2.652950 2.907723 9 H 2.201650 2.383666 2.973345 3.399835 3.373887 10 H 2.199199 2.973131 2.375390 3.400072 3.861467 11 C 2.652774 3.400024 3.399487 2.713694 2.675468 12 H 3.578071 4.289131 4.250711 3.805262 3.727323 13 H 2.907960 3.374625 3.861389 2.675560 2.190753 14 C 2.925414 3.892545 3.341690 2.419618 2.764782 15 H 3.867600 4.887061 4.115076 3.435517 3.824022 16 H 3.330110 4.225281 3.305673 2.221930 3.013339 6 7 8 9 10 6 H 0.000000 7 C 2.174922 0.000000 8 C 3.578246 2.925734 0.000000 9 H 4.288880 3.892650 1.095855 0.000000 10 H 4.251370 3.342587 1.096667 1.782685 0.000000 11 C 3.805252 2.419692 1.698818 2.256269 2.260987 12 H 4.894690 3.362258 2.305431 2.593957 2.538406 13 H 3.727394 2.764775 2.259191 2.482523 3.115506 14 C 3.362219 1.343168 2.550351 3.456990 2.824978 15 H 4.291199 2.138315 3.330072 4.225393 3.305992 16 H 2.455681 1.083503 3.868048 4.887300 4.116242 11 12 13 14 15 11 C 0.000000 12 H 1.094214 0.000000 13 H 1.101524 1.780483 0.000000 14 C 1.486548 2.174908 2.168265 0.000000 15 H 2.221930 2.455610 3.013274 1.083503 0.000000 16 H 3.435598 4.291236 3.823978 2.138324 2.530161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911251 4.3465058 2.6439788 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9037862736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.217777150646E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-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 -0.046337191 -0.010943930 0.021867055 2 1 -0.000072047 0.001548849 -0.000622068 3 1 -0.000084233 0.001635082 0.000670891 4 6 0.045014151 0.014131051 -0.020301133 5 1 -0.000974454 -0.001156632 -0.000629547 6 1 0.002043586 0.000775630 -0.001443007 7 6 0.002419921 0.001591932 -0.003168941 8 6 -0.046287839 0.011043331 0.021834694 9 1 -0.000078861 -0.001546540 -0.000622057 10 1 -0.000086983 -0.001639880 0.000668237 11 6 0.044938417 -0.014234737 -0.020278170 12 1 0.002038120 -0.000779840 -0.001440275 13 1 -0.000969573 0.001158286 -0.000630111 14 6 0.002408153 -0.001589579 -0.003163876 15 1 -0.001985171 0.001122989 0.003629759 16 1 -0.001985997 -0.001116011 0.003628547 ------------------------------------------------------------------- Cartesian Forces: Max 0.046337191 RMS 0.015043095 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509169 at pt 36 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87400 # 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 1.283622 -0.770373 -0.163317 2 1 0 2.085074 -1.188002 0.459618 3 1 0 1.389244 -1.181889 -1.176468 4 6 0 -0.148200 -1.351529 0.445950 5 1 0 -0.160066 -1.100416 1.520695 6 1 0 -0.174215 -2.443797 0.358493 7 6 0 -1.243255 -0.669372 -0.304146 8 6 0 1.285856 0.766943 -0.162944 9 1 0 2.088300 1.181893 0.460526 10 1 0 1.393184 1.178650 -1.175850 11 6 0 -0.144391 1.351891 0.445891 12 1 0 -0.167455 2.444231 0.358349 13 1 0 -0.157221 1.100938 1.520675 14 6 0 -1.241282 0.672710 -0.304269 15 1 0 -1.910316 1.272827 -0.908144 16 1 0 -1.914078 -1.267645 -0.907865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097628 0.000000 3 H 1.098625 1.777919 0.000000 4 C 1.661042 2.239294 2.241596 0.000000 5 H 2.242556 2.484796 3.111541 1.103755 0.000000 6 H 2.279895 2.586819 2.528423 1.096072 1.776396 7 C 2.532813 3.453995 2.820225 1.492357 2.165442 8 C 1.537318 2.201850 2.199060 2.629676 2.900408 9 H 2.201825 2.369897 2.959036 3.379404 3.374618 10 H 2.199072 2.958801 2.360541 3.377558 3.857211 11 C 2.629518 3.379609 3.377000 2.703423 2.677547 12 H 3.565311 4.275191 4.234114 3.796820 3.730366 13 H 2.900632 3.375348 3.857128 2.677632 2.201357 14 C 2.911614 3.887212 3.334657 2.419752 2.764687 15 H 3.864023 4.887698 4.121252 3.438876 3.820329 16 H 3.320679 4.227241 3.315333 2.226696 3.000404 6 7 8 9 10 6 H 0.000000 7 C 2.174976 0.000000 8 C 3.565467 2.911931 0.000000 9 H 4.274929 3.887308 1.097641 0.000000 10 H 4.234745 3.335545 1.098635 1.777899 0.000000 11 C 3.796811 2.419827 1.660859 2.239202 2.241471 12 H 4.888033 3.360174 2.279727 2.586961 2.528054 13 H 3.730429 2.764677 2.242453 2.484519 3.111436 14 C 3.360134 1.342083 2.532841 3.454027 2.820645 15 H 4.293217 2.140542 3.320656 4.227346 3.315666 16 H 2.452369 1.082779 3.864458 4.887920 4.122396 11 12 13 14 15 11 C 0.000000 12 H 1.096085 0.000000 13 H 1.103767 1.776384 0.000000 14 C 1.492380 2.174961 2.165407 0.000000 15 H 2.226691 2.452296 3.000341 1.082780 0.000000 16 H 3.438956 4.293252 3.820280 2.140551 2.540475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178900 4.4041243 2.6636380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061399981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.142847214937E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-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 -0.038663273 -0.007717837 0.018720845 2 1 -0.000284083 0.001371159 -0.000378218 3 1 -0.000268147 0.001496766 0.000641850 4 6 0.036953851 0.011190393 -0.017937274 5 1 -0.000637413 -0.001086542 -0.000687137 6 1 0.001897241 0.000602734 -0.001449571 7 6 0.002808684 0.001057537 -0.002375621 8 6 -0.038620614 0.007795888 0.018690034 9 1 -0.000289513 -0.001368897 -0.000378548 10 1 -0.000270908 -0.001500862 0.000639290 11 6 0.036883481 -0.011271232 -0.017914769 12 1 0.001892681 -0.000606580 -0.001447168 13 1 -0.000633410 0.001087447 -0.000687204 14 6 0.002796717 -0.001056131 -0.002370621 15 1 -0.001782410 0.000986834 0.003467547 16 1 -0.001782884 -0.000980677 0.003466564 ------------------------------------------------------------------- Cartesian Forces: Max 0.038663273 RMS 0.012512397 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813512 at pt 36 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13527 # 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 1.266606 -0.773402 -0.154935 2 1 0 2.083218 -1.180680 0.458239 3 1 0 1.387425 -1.173682 -1.173099 4 6 0 -0.132086 -1.346845 0.437754 5 1 0 -0.163044 -1.106669 1.516932 6 1 0 -0.163675 -2.440845 0.349935 7 6 0 -1.241816 -0.668931 -0.305103 8 6 0 1.268859 0.770005 -0.154576 9 1 0 2.086416 1.174583 0.459144 10 1 0 1.391349 1.170421 -1.172495 11 6 0 -0.128310 1.347173 0.437706 12 1 0 -0.156938 2.441259 0.349804 13 1 0 -0.160177 1.107195 1.516912 14 6 0 -1.239849 0.672269 -0.305223 15 1 0 -1.920457 1.278327 -0.888626 16 1 0 -1.924220 -1.273110 -0.888352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099415 0.000000 3 H 1.100673 1.773539 0.000000 4 C 1.623716 2.221621 2.221204 0.000000 5 H 2.224883 2.484351 3.105594 1.106015 0.000000 6 H 2.254099 2.578425 2.516197 1.097974 1.772543 7 C 2.515083 3.449699 2.814445 1.497633 2.162215 8 C 1.543408 2.200885 2.197582 2.606636 2.892437 9 H 2.200869 2.355265 2.944003 3.358542 3.373884 10 H 2.197598 2.943748 2.344106 3.354159 3.851532 11 C 2.606501 3.358767 3.353633 2.694021 2.680910 12 H 3.551800 4.260105 4.215696 3.789206 3.734972 13 H 2.892650 3.374609 3.851446 2.680986 2.213866 14 C 2.897390 3.880602 3.326156 2.419913 2.764848 15 H 3.860733 4.887757 4.127391 3.442250 3.816205 16 H 3.311945 4.228642 3.325352 2.230637 2.985773 6 7 8 9 10 6 H 0.000000 7 C 2.175119 0.000000 8 C 3.551935 2.897703 0.000000 9 H 4.259830 3.880688 1.099425 0.000000 10 H 4.216295 3.327032 1.100680 1.773522 0.000000 11 C 3.789200 2.419987 1.623577 2.221544 2.221115 12 H 4.882109 3.358444 2.253972 2.578578 2.515874 13 H 3.735029 2.764834 2.224796 2.484068 3.105502 14 C 3.358402 1.341202 2.515127 3.449727 2.814875 15 H 4.295644 2.143098 3.311941 4.228744 3.325701 16 H 2.448771 1.082076 3.861153 4.887960 4.128509 11 12 13 14 15 11 C 0.000000 12 H 1.097984 0.000000 13 H 1.106025 1.772534 0.000000 14 C 1.497651 2.175105 2.162182 0.000000 15 H 2.230625 2.448697 2.985714 1.082077 0.000000 16 H 3.442326 4.295679 3.816150 2.143107 2.551440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457135 4.4638339 2.6832351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264550729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.826073716883E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.028992122 -0.004348625 0.014652172 2 1 -0.000382103 0.001129706 -0.000143531 3 1 -0.000326261 0.001293492 0.000546214 4 6 0.027176141 0.007400308 -0.014607494 5 1 -0.000385145 -0.001042036 -0.000655821 6 1 0.001634856 0.000378226 -0.001420947 7 6 0.002832152 0.000634702 -0.001534982 8 6 -0.028960852 0.004401903 0.014625732 9 1 -0.000386144 -0.001127870 -0.000144144 10 1 -0.000328942 -0.001297071 0.000543914 11 6 0.027118184 -0.007455598 -0.014587880 12 1 0.001631482 -0.000381496 -0.001418968 13 1 -0.000381931 0.001042492 -0.000655544 14 6 0.002819629 -0.000633303 -0.001530023 15 1 -0.001534520 0.000787745 0.003166055 16 1 -0.001534424 -0.000782576 0.003165248 ------------------------------------------------------------------- Cartesian Forces: Max 0.028992122 RMS 0.009380968 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625349 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39650 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250067 -0.775339 -0.146268 2 1 0 2.080299 -1.172715 0.458193 3 1 0 1.385006 -1.164187 -1.169391 4 6 0 -0.116750 -1.343196 0.428838 5 1 0 -0.165547 -1.115316 1.512282 6 1 0 -0.151583 -2.438765 0.338212 7 6 0 -1.239928 -0.668570 -0.305810 8 6 0 1.252337 0.771970 -0.145926 9 1 0 2.083469 1.166628 0.459091 10 1 0 1.388909 1.160898 -1.168805 11 6 0 -0.113008 1.343494 0.428802 12 1 0 -0.144868 2.439154 0.338095 13 1 0 -0.162656 1.115846 1.512264 14 6 0 -1.237971 0.671910 -0.305927 15 1 0 -1.932680 1.284203 -0.864520 16 1 0 -1.936440 -1.278946 -0.864252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101165 0.000000 3 H 1.102812 1.769897 0.000000 4 C 1.587891 2.203849 2.200375 0.000000 5 H 2.206883 2.481577 3.098060 1.108225 0.000000 6 H 2.228526 2.568770 2.501703 1.099862 1.769224 7 C 2.497385 3.444092 2.807435 1.502117 2.158549 8 C 1.547310 2.198244 2.194034 2.584314 2.884769 9 H 2.198239 2.339345 2.927885 3.337828 3.372618 10 H 2.194054 2.927608 2.325088 3.330158 3.845219 11 C 2.584209 3.338079 3.329675 2.686693 2.687459 12 H 3.537431 4.243983 4.194890 3.783543 3.743448 13 H 2.884977 3.373340 3.845137 2.687528 2.231163 14 C 2.882768 3.872652 3.316147 2.420262 2.765891 15 H 3.858430 4.887741 4.134562 3.445809 3.811776 16 H 3.304989 4.230170 3.337407 2.233267 2.968291 6 7 8 9 10 6 H 0.000000 7 C 2.175511 0.000000 8 C 3.537541 2.883073 0.000000 9 H 4.243693 3.872725 1.101173 0.000000 10 H 4.195448 3.317001 1.102814 1.769885 0.000000 11 C 3.783540 2.420332 1.587804 2.203795 2.200328 12 H 4.877924 3.357338 2.228444 2.568940 2.501431 13 H 3.743498 2.765872 2.206819 2.481296 3.097985 14 C 3.357298 1.340481 2.497448 3.444120 2.807875 15 H 4.298762 2.146016 3.305011 4.230275 3.337775 16 H 2.444752 1.081455 3.858828 4.887918 4.135642 11 12 13 14 15 11 C 0.000000 12 H 1.099870 0.000000 13 H 1.108232 1.769219 0.000000 14 C 1.502129 2.175498 2.158518 0.000000 15 H 2.233249 2.444681 2.968236 1.081457 0.000000 16 H 3.445879 4.298795 3.811714 2.146025 2.563152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737420 4.5252026 2.7019236 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8574734210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400341348430E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 -0.017384904 -0.001113638 0.009690238 2 1 -0.000351379 0.000802156 0.000069444 3 1 -0.000231243 0.000991672 0.000393766 4 6 0.015893068 0.002825822 -0.010337903 5 1 -0.000229747 -0.001029588 -0.000538244 6 1 0.001222641 0.000110069 -0.001344719 7 6 0.002314906 0.000276392 -0.000583018 8 6 -0.017370931 0.001140019 0.009671881 9 1 -0.000354088 -0.000801064 0.000068649 10 1 -0.000233746 -0.000994835 0.000392005 11 6 0.015856779 -0.002854623 -0.010324620 12 1 0.001220822 -0.000112527 -0.001343331 13 1 -0.000227104 0.001029928 -0.000537845 14 6 0.002302056 -0.000273730 -0.000578089 15 1 -0.001214014 0.000490354 0.002651270 16 1 -0.001213116 -0.000486407 0.002650517 ------------------------------------------------------------------- Cartesian Forces: Max 0.017384904 RMS 0.005718978 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005012818 at pt 49 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65743 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235695 -0.775320 -0.137205 2 1 0 2.076448 -1.164138 0.461118 3 1 0 1.383643 -1.152735 -1.165156 4 6 0 -0.103656 -1.342772 0.418414 5 1 0 -0.168521 -1.131414 1.506313 6 1 0 -0.137408 -2.439316 0.318236 7 6 0 -1.237674 -0.668296 -0.305633 8 6 0 1.237971 0.771967 -0.136880 9 1 0 2.079586 1.158060 0.462004 10 1 0 1.387511 1.149401 -1.164592 11 6 0 -0.099944 1.343049 0.418390 12 1 0 -0.130707 2.439678 0.318134 13 1 0 -0.165592 1.131951 1.506297 14 6 0 -1.235733 0.671641 -0.305743 15 1 0 -1.950037 1.289820 -0.831628 16 1 0 -1.953779 -1.284507 -0.831373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102741 0.000000 3 H 1.104995 1.767732 0.000000 4 C 1.557106 2.187828 2.180795 0.000000 5 H 2.190840 2.476568 3.089727 1.110136 0.000000 6 H 2.204932 2.558839 2.483816 1.101628 1.767231 7 C 2.481406 3.437611 2.800850 1.505044 2.154231 8 C 1.547288 2.192977 2.187018 2.565236 2.881174 9 H 2.192980 2.322200 2.910629 3.320032 3.374353 10 H 2.187034 2.910331 2.302139 3.307630 3.841495 11 C 2.565171 3.320315 3.307202 2.685824 2.703931 12 H 3.522867 4.228412 4.171190 3.783876 3.763761 13 H 2.881386 3.375080 3.841429 2.703993 2.263366 14 C 2.868807 3.863768 3.305763 2.421541 2.770107 15 H 3.859522 4.889344 4.146171 3.449966 3.808167 16 H 3.303616 4.234117 3.356659 2.233453 2.945395 6 7 8 9 10 6 H 0.000000 7 C 2.176306 0.000000 8 C 3.522945 2.869086 0.000000 9 H 4.228103 3.863814 1.102745 0.000000 10 H 4.171696 3.306574 1.104993 1.767726 0.000000 11 C 3.783877 2.421600 1.557073 2.187801 2.180792 12 H 4.878999 3.357672 2.204898 2.559030 2.483601 13 H 3.763806 2.770079 2.190801 2.476299 3.089673 14 C 3.357636 1.339938 2.481490 3.437642 2.801301 15 H 4.302821 2.149035 3.303671 4.234230 3.357054 16 H 2.440161 1.081168 3.859880 4.889477 4.147187 11 12 13 14 15 11 C 0.000000 12 H 1.101632 0.000000 13 H 1.110142 1.767230 0.000000 14 C 1.505050 2.176295 2.154200 0.000000 15 H 2.233433 2.440100 2.945346 1.081170 0.000000 16 H 3.450023 4.302849 3.808094 2.149044 2.574329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973104 4.5841213 2.7155776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561184141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165564347230E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005265720 0.000924984 0.004429431 2 1 -0.000193404 0.000368875 0.000235234 3 1 0.000045943 0.000539523 0.000229007 4 6 0.004782450 -0.001784916 -0.005699405 5 1 -0.000159708 -0.001036182 -0.000374989 6 1 0.000623951 -0.000132804 -0.001187838 7 6 0.000910694 -0.000043066 0.000581996 8 6 -0.005270967 -0.000923211 0.004422099 9 1 -0.000194918 -0.000368555 0.000234453 10 1 0.000043821 -0.000542129 0.000228145 11 6 0.004775160 0.001778437 -0.005695443 12 1 0.000623969 0.000131450 -0.001187309 13 1 -0.000157244 0.001036705 -0.000374733 14 6 0.000899273 0.000048611 0.000586781 15 1 -0.000732552 0.000039172 0.001786766 16 1 -0.000730748 -0.000036894 0.001785805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699405 RMS 0.002190810 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014469173 at pt 37 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91536 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230922 -0.773582 -0.129234 2 1 0 2.073022 -1.158540 0.471149 3 1 0 1.391140 -1.143247 -1.159649 4 6 0 -0.098127 -1.350850 0.406047 5 1 0 -0.172732 -1.165087 1.498705 6 1 0 -0.126346 -2.446331 0.281446 7 6 0 -1.237412 -0.668159 -0.301886 8 6 0 1.233179 0.770216 -0.128921 9 1 0 2.076124 1.152468 0.472010 10 1 0 1.394953 1.139839 -1.159104 11 6 0 -0.094411 1.351122 0.406028 12 1 0 -0.119621 2.446669 0.281347 13 1 0 -0.169720 1.165646 1.498691 14 6 0 -1.235499 0.671521 -0.301983 15 1 0 -1.972855 1.290144 -0.795039 16 1 0 -1.976543 -1.284757 -0.794816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103533 0.000000 3 H 1.106380 1.767682 0.000000 4 C 1.544712 2.180622 2.170811 0.000000 5 H 2.184882 2.469682 3.084319 1.110844 0.000000 6 H 2.192927 2.555703 2.465269 1.102906 1.767897 7 C 2.476610 3.434681 2.805486 1.505061 2.150026 8 C 1.543800 2.187584 2.179150 2.560759 2.893294 9 H 2.187585 2.311010 2.898590 3.316372 3.388586 10 H 2.179155 2.898284 2.283089 3.298866 3.851528 11 C 2.560738 3.316687 3.298497 2.701974 2.744337 12 H 3.516043 4.223889 4.152874 3.799627 3.811767 13 H 2.893534 3.389333 3.851498 2.744403 2.330735 14 C 2.863808 3.859167 3.305783 2.425883 2.782999 15 H 3.868650 4.895755 4.167829 3.454282 3.811806 16 H 3.315438 4.244711 3.390341 2.230446 2.920324 6 7 8 9 10 6 H 0.000000 7 C 2.176383 0.000000 8 C 3.516090 2.864028 0.000000 9 H 4.223571 3.859161 1.103536 0.000000 10 H 4.153331 3.306512 1.106377 1.767679 0.000000 11 C 3.799630 2.425920 1.544705 2.180606 2.170825 12 H 4.893005 3.360323 2.192916 2.555896 2.465083 13 H 3.811817 2.782963 2.184859 2.469425 3.084273 14 C 3.360300 1.339681 2.476703 3.434709 2.805931 15 H 4.304610 2.149192 3.315523 4.244833 3.390762 16 H 2.435328 1.081428 3.868933 4.895817 4.168735 11 12 13 14 15 11 C 0.000000 12 H 1.102908 0.000000 13 H 1.110849 1.767896 0.000000 14 C 1.505064 2.176375 2.149993 0.000000 15 H 2.230433 2.435289 2.920273 1.081431 0.000000 16 H 3.454316 4.304629 3.811726 2.149199 2.574904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963360 4.6134787 2.7083703 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165223284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = 0.587896774590E-03 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132043 0.000303958 0.001845905 2 1 -0.000075607 0.000070508 0.000304691 3 1 0.000302531 0.000148897 0.000178159 4 6 0.000436698 -0.003137764 -0.003416750 5 1 -0.000070047 -0.000932537 -0.000337035 6 1 0.000154714 -0.000055481 -0.000940408 7 6 -0.000616685 -0.000143523 0.001528863 8 6 0.000124958 -0.000310216 0.001843574 9 1 -0.000076314 -0.000070296 0.000304057 10 1 0.000301152 -0.000150764 0.000177835 11 6 0.000442401 0.003138028 -0.003416597 12 1 0.000155201 0.000055003 -0.000940548 13 1 -0.000067563 0.000933092 -0.000337027 14 6 -0.000623579 0.000150441 0.001533094 15 1 -0.000260722 -0.000239619 0.000836725 16 1 -0.000259181 0.000240272 0.000835464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416750 RMS 0.001135600 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029663142 at pt 36 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 = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16570 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232739 -0.773090 -0.123091 2 1 0 2.070017 -1.156382 0.485746 3 1 0 1.406924 -1.139345 -1.152906 4 6 0 -0.096918 -1.361651 0.393607 5 1 0 -0.174935 -1.203452 1.490341 6 1 0 -0.121989 -2.454312 0.240774 7 6 0 -1.240210 -0.668031 -0.295289 8 6 0 1.234975 0.769703 -0.122787 9 1 0 2.073092 1.150321 0.486578 10 1 0 1.410686 1.135857 -1.152374 11 6 0 -0.093180 1.361923 0.393588 12 1 0 -0.115227 2.454638 0.240665 13 1 0 -0.171818 1.204033 1.490328 14 6 0 -1.238318 0.671415 -0.295370 15 1 0 -1.990445 1.286229 -0.770917 16 1 0 -1.994078 -1.280783 -0.770736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103916 0.000000 3 H 1.106798 1.767813 0.000000 4 C 1.543168 2.178585 2.168562 0.000000 5 H 2.184015 2.459926 3.081095 1.110829 0.000000 6 H 2.189564 2.559203 2.451337 1.103582 1.768862 7 C 2.481162 3.436001 2.822227 1.504262 2.147082 8 C 1.542794 2.185728 2.176046 2.565788 2.912622 9 H 2.185727 2.306705 2.893831 3.320782 3.406085 10 H 2.176044 2.893530 2.275206 3.301587 3.869174 11 C 2.565794 3.321110 3.301257 2.723577 2.791182 12 H 3.516754 4.227862 4.144357 3.819397 3.866119 13 H 2.912888 3.406841 3.869177 2.791262 2.407487 14 C 2.867472 3.859541 3.318361 2.431222 2.799048 15 H 3.879353 4.902336 4.191830 3.457286 3.822025 16 H 3.330097 4.255713 3.425328 2.227432 2.903056 6 7 8 9 10 6 H 0.000000 7 C 2.174530 0.000000 8 C 3.516788 2.867643 0.000000 9 H 4.227550 3.859494 1.103918 0.000000 10 H 4.144788 3.319015 1.106795 1.767811 0.000000 11 C 3.819402 2.431244 1.543167 2.178567 2.168575 12 H 4.908955 3.362127 2.189555 2.559386 2.451153 13 H 3.866181 2.799020 2.183998 2.459679 3.081046 14 C 3.362114 1.339448 2.481254 3.436019 2.822655 15 H 4.301894 2.146674 3.330196 4.255831 3.425757 16 H 2.430029 1.081588 3.879577 4.902345 4.192638 11 12 13 14 15 11 C 0.000000 12 H 1.103584 0.000000 13 H 1.110833 1.768862 0.000000 14 C 1.504262 2.174523 2.147049 0.000000 15 H 2.227424 2.430004 2.902996 1.081590 0.000000 16 H 3.457306 4.301905 3.821957 2.146678 2.567015 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809672 4.6164835 2.6887155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094953350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = -0.138006751030E-03 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.000517438 -0.000004215 0.001323357 2 1 -0.000087072 0.000042793 0.000276013 3 1 0.000316040 0.000064091 0.000180812 4 6 0.000189677 -0.002408289 -0.002750353 5 1 -0.000014878 -0.000741624 -0.000326706 6 1 0.000065626 0.000061589 -0.000736770 7 6 -0.000769062 -0.000061171 0.001576174 8 6 0.000513758 -0.000000205 0.001321348 9 1 -0.000087418 -0.000042418 0.000275453 10 1 0.000315132 -0.000065517 0.000180470 11 6 0.000195183 0.002408491 -0.002749861 12 1 0.000065673 -0.000061959 -0.000736923 13 1 -0.000012698 0.000741996 -0.000326829 14 6 -0.000772662 0.000065881 0.001579657 15 1 -0.000217757 -0.000129232 0.000457547 16 1 -0.000216981 0.000129788 0.000456610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750353 RMS 0.000917564 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025173131 at pt 36 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42632 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235499 -0.772904 -0.117056 2 1 0 2.066338 -1.154329 0.502375 3 1 0 1.425591 -1.136810 -1.145127 4 6 0 -0.095945 -1.371920 0.380562 5 1 0 -0.176026 -1.241981 1.480879 6 1 0 -0.118742 -2.460825 0.199180 7 6 0 -1.244022 -0.667870 -0.287852 8 6 0 1.237721 0.769499 -0.116761 9 1 0 2.069393 1.148286 0.503173 10 1 0 1.429309 1.133243 -1.144609 11 6 0 -0.092181 1.372192 0.380546 12 1 0 -0.111951 2.461140 0.199062 13 1 0 -0.172795 1.242581 1.480867 14 6 0 -1.242144 0.671273 -0.287917 15 1 0 -2.006699 1.282366 -0.749364 16 1 0 -2.010292 -1.276867 -0.749223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104297 0.000000 3 H 1.107020 1.767803 0.000000 4 C 1.542461 2.176614 2.167504 0.000000 5 H 2.183078 2.448131 3.077685 1.110853 0.000000 6 H 2.187019 2.563871 2.438266 1.104143 1.769637 7 C 2.487615 3.437962 2.842826 1.503511 2.144442 8 C 1.542405 2.184273 2.174131 2.571317 2.932096 9 H 2.184270 2.302617 2.890162 3.324931 3.422162 10 H 2.174126 2.889869 2.270056 3.305811 3.887412 11 C 2.571338 3.325260 3.305511 2.744115 2.837545 12 H 3.517754 4.231850 4.137164 3.837389 3.919218 13 H 2.932376 3.422913 3.887439 2.837639 2.484564 14 C 2.872900 3.860496 3.334783 2.436242 2.815278 15 H 3.890475 4.908560 4.217779 3.460195 3.833755 16 H 3.344962 4.266195 3.461452 2.224899 2.887751 6 7 8 9 10 6 H 0.000000 7 C 2.172128 0.000000 8 C 3.517784 2.873038 0.000000 9 H 4.231552 3.860423 1.104299 0.000000 10 H 4.137578 3.335377 1.107017 1.767801 0.000000 11 C 3.837397 2.436257 1.542463 2.176597 2.167516 12 H 4.921970 3.362942 2.187009 2.564046 2.438083 13 H 3.919293 2.815265 2.183066 2.447894 3.077631 14 C 3.362934 1.339144 2.487704 3.437971 2.843237 15 H 4.298324 2.144316 3.345068 4.266304 3.461879 16 H 2.424703 1.082086 3.890657 4.908533 4.218508 11 12 13 14 15 11 C 0.000000 12 H 1.104145 0.000000 13 H 1.110857 1.769636 0.000000 14 C 1.503511 2.172121 2.144411 0.000000 15 H 2.224892 2.424683 2.887684 1.082087 0.000000 16 H 3.460208 4.298330 3.833708 2.144319 2.559236 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664756 4.6144381 2.6679524 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857914258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = -0.715506985415E-03 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456095 -0.000028634 0.001009688 2 1 -0.000091030 0.000038387 0.000214046 3 1 0.000256237 0.000045848 0.000171481 4 6 0.000133779 -0.001726657 -0.002148795 5 1 -0.000000822 -0.000566439 -0.000314891 6 1 0.000045307 0.000123963 -0.000555349 7 6 -0.000644098 -0.000058583 0.001278936 8 6 0.000454077 0.000026022 0.001007969 9 1 -0.000091162 -0.000037959 0.000213603 10 1 0.000255599 -0.000046875 0.000171138 11 6 0.000138258 0.001726607 -0.002148258 12 1 0.000045062 -0.000124284 -0.000555402 13 1 0.000000939 0.000566625 -0.000315022 14 6 -0.000645769 0.000061591 0.001281434 15 1 -0.000156438 -0.000088114 0.000345022 16 1 -0.000156035 0.000088501 0.000344400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148795 RMS 0.000705617 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033010307 at pt 36 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68760 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238450 -0.772713 -0.110991 2 1 0 2.062196 -1.152273 0.519615 3 1 0 1.445012 -1.134617 -1.136771 4 6 0 -0.094976 -1.381519 0.367257 5 1 0 -0.176856 -1.280050 1.470500 6 1 0 -0.115649 -2.465900 0.157547 7 6 0 -1.248086 -0.667701 -0.280232 8 6 0 1.240661 0.769294 -0.110707 9 1 0 2.065238 1.146253 0.520376 10 1 0 1.448689 1.130972 -1.136268 11 6 0 -0.091185 1.381789 0.367244 12 1 0 -0.108837 2.466203 0.157425 13 1 0 -0.173508 1.280662 1.470489 14 6 0 -1.246217 0.671119 -0.280284 15 1 0 -2.022616 1.278837 -0.727450 16 1 0 -2.026180 -1.273288 -0.727341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104666 0.000000 3 H 1.107189 1.767723 0.000000 4 C 1.541879 2.174663 2.166708 0.000000 5 H 2.182108 2.435952 3.073999 1.110922 0.000000 6 H 2.184623 2.568992 2.425538 1.104666 1.770263 7 C 2.494501 3.439845 2.864341 1.502812 2.141862 8 C 1.542009 2.182807 2.172428 2.576504 2.951166 9 H 2.182804 2.298528 2.886725 3.328604 3.437537 10 H 2.172421 2.886442 2.265592 3.310001 3.905210 11 C 2.576532 3.328925 3.309722 2.763311 2.882690 12 H 3.518211 4.235320 4.129805 3.853465 3.970290 13 H 2.951450 3.438271 3.905251 2.882793 2.560714 14 C 2.878694 3.861372 3.352158 2.440899 2.831226 15 H 3.901722 4.914383 4.244614 3.462900 3.845221 16 H 3.359802 4.276022 3.498004 2.222478 2.872378 6 7 8 9 10 6 H 0.000000 7 C 2.169697 0.000000 8 C 3.518240 2.878812 0.000000 9 H 4.235039 3.861285 1.104668 0.000000 10 H 4.130206 3.352704 1.107186 1.767721 0.000000 11 C 3.853476 2.440912 1.541883 2.174647 2.166719 12 H 4.932107 3.363151 2.184614 2.569164 2.425360 13 H 3.970376 2.831229 2.182099 2.435727 3.073942 14 C 3.363148 1.338821 2.494585 3.439846 2.864733 15 H 4.294508 2.142174 3.359908 4.276120 3.498422 16 H 2.419810 1.082623 3.901875 4.914334 4.245280 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.110925 1.770262 0.000000 14 C 1.502811 2.169689 2.141834 0.000000 15 H 2.222471 2.419792 2.872306 1.082624 0.000000 16 H 3.462911 4.294509 3.845193 2.142177 2.552128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537175 4.6108829 2.6477813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652122425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = -0.115112864671E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-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 0.000331076 -0.000039744 0.000744726 2 1 -0.000084720 0.000031307 0.000149780 3 1 0.000185490 0.000036052 0.000150607 4 6 0.000089674 -0.001209344 -0.001582715 5 1 0.000004768 -0.000418082 -0.000293848 6 1 0.000031641 0.000160626 -0.000395079 7 6 -0.000468158 -0.000067238 0.000958006 8 6 0.000330003 0.000038249 0.000743410 9 1 -0.000084735 -0.000030900 0.000149475 10 1 0.000185049 -0.000036742 0.000150295 11 6 0.000092991 0.001209174 -0.001582268 12 1 0.000031231 -0.000160849 -0.000395059 13 1 0.000006090 0.000418129 -0.000293937 14 6 -0.000468809 0.000069158 0.000959547 15 1 -0.000090903 -0.000069793 0.000268720 16 1 -0.000090688 0.000069997 0.000268341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582715 RMS 0.000516434 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045025349 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94891 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241359 -0.772520 -0.104887 2 1 0 2.057665 -1.150267 0.536996 3 1 0 1.464517 -1.132542 -1.128020 4 6 0 -0.094013 -1.390695 0.353810 5 1 0 -0.177590 -1.318086 1.459301 6 1 0 -0.112651 -2.469776 0.115809 7 6 0 -1.252118 -0.667529 -0.272518 8 6 0 1.243560 0.769090 -0.104614 9 1 0 2.060696 1.144271 0.537722 10 1 0 1.468158 1.128825 -1.127531 11 6 0 -0.090196 1.390962 0.353800 12 1 0 -0.105823 2.470067 0.115688 13 1 0 -0.174125 1.318704 1.459291 14 6 0 -1.250254 0.670962 -0.272558 15 1 0 -2.038078 1.275522 -0.705055 16 1 0 -2.041620 -1.269924 -0.704971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105017 0.000000 3 H 1.107347 1.767602 0.000000 4 C 1.541350 2.172805 2.165982 0.000000 5 H 2.181225 2.423877 3.070044 1.111021 0.000000 6 H 2.182367 2.574641 2.413040 1.105173 1.770756 7 C 2.501309 3.441368 2.885867 1.502153 2.139400 8 C 1.541612 2.181367 2.170804 2.581459 2.970153 9 H 2.181364 2.294540 2.883401 3.332064 3.452888 10 H 2.170796 2.883128 2.261370 3.314020 3.922698 11 C 2.581489 3.332373 3.313758 2.781660 2.927236 12 H 3.518228 4.238514 4.122083 3.868117 4.020019 13 H 2.970432 3.453597 3.922745 2.927345 2.636792 14 C 2.884422 3.861940 3.369633 2.445334 2.847148 15 H 3.912721 4.919579 4.271515 3.465443 3.856508 16 H 3.374235 4.284967 3.534239 2.220085 2.856747 6 7 8 9 10 6 H 0.000000 7 C 2.167320 0.000000 8 C 3.518260 2.884524 0.000000 9 H 4.238253 3.861845 1.105018 0.000000 10 H 4.122472 3.370138 1.107345 1.767599 0.000000 11 C 3.868131 2.445347 1.541354 2.172790 2.165992 12 H 4.939848 3.362916 2.182359 2.574811 2.412869 13 H 4.020112 2.847165 2.181216 2.423663 3.069983 14 C 3.362915 1.338492 2.501389 3.441361 2.886240 15 H 4.290494 2.140156 3.374337 4.285051 3.534642 16 H 2.415418 1.083148 3.912853 4.919515 4.272130 11 12 13 14 15 11 C 0.000000 12 H 1.105174 0.000000 13 H 1.111024 1.770755 0.000000 14 C 1.502152 2.167311 2.139374 0.000000 15 H 2.220078 2.415401 2.856672 1.083150 0.000000 16 H 3.465454 4.290493 3.856496 2.140159 2.545449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416860 4.6071133 2.6284011 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491157062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = -0.146042029391E-02 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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 0.000200152 -0.000050884 0.000507961 2 1 -0.000074960 0.000024524 0.000090787 3 1 0.000118191 0.000028540 0.000126729 4 6 0.000048725 -0.000808289 -0.001062443 5 1 0.000009012 -0.000290506 -0.000272673 6 1 0.000020025 0.000186845 -0.000253178 7 6 -0.000290302 -0.000076749 0.000665863 8 6 0.000199638 0.000050061 0.000507106 9 1 -0.000074915 -0.000024179 0.000090616 10 1 0.000117903 -0.000028952 0.000126467 11 6 0.000050955 0.000808136 -0.001062134 12 1 0.000019509 -0.000186963 -0.000253132 13 1 0.000009929 0.000290474 -0.000272710 14 6 -0.000290443 0.000077895 0.000666668 15 1 -0.000031772 -0.000056918 0.000197142 16 1 -0.000031648 0.000056963 0.000196931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062443 RMS 0.000351485 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066015190 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21023 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244094 -0.772339 -0.098754 2 1 0 2.052753 -1.148304 0.554325 3 1 0 1.483808 -1.130517 -1.118957 4 6 0 -0.093068 -1.399623 0.340286 5 1 0 -0.178247 -1.356423 1.447307 6 1 0 -0.109763 -2.472583 0.073867 7 6 0 -1.255962 -0.667358 -0.264714 8 6 0 1.246289 0.768900 -0.098491 9 1 0 2.055774 1.142334 0.555019 10 1 0 1.487415 1.126731 -1.118481 11 6 0 -0.089225 1.399886 0.340280 12 1 0 -0.102923 2.472862 0.073749 13 1 0 -0.174664 1.357043 1.447297 14 6 0 -1.254102 0.670804 -0.264746 15 1 0 -2.052879 1.272335 -0.682409 16 1 0 -2.056405 -1.266692 -0.682344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105346 0.000000 3 H 1.107505 1.767452 0.000000 4 C 1.540859 2.171065 2.165259 0.000000 5 H 2.180484 2.412072 3.065806 1.111133 0.000000 6 H 2.180265 2.580897 2.400715 1.105668 1.771113 7 C 2.507757 3.442344 2.906989 1.501519 2.137124 8 C 1.541241 2.179960 2.169229 2.586290 2.989280 9 H 2.179958 2.290640 2.880137 3.335443 3.468546 10 H 2.169220 2.879873 2.257252 3.317890 3.940019 11 C 2.586320 3.335739 3.317641 2.799511 2.971645 12 H 3.517890 4.241549 4.113953 3.881659 4.068877 13 H 2.989551 3.469229 3.940069 2.971756 2.713468 14 C 2.889844 3.862036 3.386825 2.449638 2.863257 15 H 3.923185 4.923943 4.297956 3.467870 3.867855 16 H 3.387957 4.292848 3.569633 2.217686 2.840940 6 7 8 9 10 6 H 0.000000 7 C 2.165005 0.000000 8 C 3.517925 2.889936 0.000000 9 H 4.241306 3.861935 1.105348 0.000000 10 H 4.114333 3.387299 1.107503 1.767449 0.000000 11 C 3.881676 2.449651 1.540863 2.171052 2.165269 12 H 4.945450 3.362297 2.180258 2.581066 2.400553 13 H 4.068974 2.863282 2.180477 2.411870 3.065741 14 C 3.362298 1.338163 2.507832 3.442330 2.907344 15 H 4.286264 2.138213 3.388054 4.292919 3.570019 16 H 2.411523 1.083662 3.923303 4.923869 4.298528 11 12 13 14 15 11 C 0.000000 12 H 1.105669 0.000000 13 H 1.111135 1.771111 0.000000 14 C 1.501518 2.164996 2.137101 0.000000 15 H 2.217679 2.411507 2.840864 1.083663 0.000000 16 H 3.467880 4.286260 3.867854 2.138215 2.539029 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296617 4.6038777 2.6098707 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376711137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = -0.165851428352E-02 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 0.000086763 -0.000060774 0.000298635 2 1 -0.000063731 0.000018581 0.000039166 3 1 0.000058818 0.000022206 0.000102940 4 6 0.000013088 -0.000482651 -0.000597435 5 1 0.000012669 -0.000177286 -0.000252962 6 1 0.000010215 0.000206386 -0.000126957 7 6 -0.000135124 -0.000085362 0.000405683 8 6 0.000086619 0.000060380 0.000298237 9 1 -0.000063669 -0.000018314 0.000039114 10 1 0.000058657 -0.000022392 0.000102745 11 6 0.000014373 0.000482597 -0.000597287 12 1 0.000009632 -0.000206424 -0.000126920 13 1 0.000013225 0.000177225 -0.000252966 14 6 -0.000135021 0.000085911 0.000406027 15 1 0.000016703 -0.000045952 0.000131039 16 1 0.000016784 0.000045869 0.000130939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597435 RMS 0.000211630 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109155399 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47156 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246616 -0.772175 -0.092600 2 1 0 2.047463 -1.146379 0.571546 3 1 0 1.502788 -1.128522 -1.109614 4 6 0 -0.092147 -1.408355 0.326710 5 1 0 -0.178816 -1.395130 1.434491 6 1 0 -0.106995 -2.474340 0.031715 7 6 0 -1.259570 -0.667190 -0.256821 8 6 0 1.248805 0.768729 -0.092342 9 1 0 2.050472 1.140430 0.572221 10 1 0 1.506373 1.124675 -1.109142 11 6 0 -0.088277 1.408615 0.326705 12 1 0 -0.100147 2.474608 0.031598 13 1 0 -0.175120 1.395753 1.434479 14 6 0 -1.257713 0.670647 -0.256847 15 1 0 -2.066960 1.269245 -0.659614 16 1 0 -2.070473 -1.263559 -0.659561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105655 0.000000 3 H 1.107666 1.767282 0.000000 4 C 1.540399 2.169448 2.164520 0.000000 5 H 2.179893 2.400597 3.061264 1.111245 0.000000 6 H 2.178321 2.587776 2.388568 1.106149 1.771336 7 C 2.513754 3.442714 2.927577 1.500904 2.135055 8 C 1.540906 2.178587 2.167697 2.591033 3.008589 9 H 2.178585 2.286812 2.876921 3.338772 3.484580 10 H 2.167688 2.876661 2.253200 3.321622 3.957189 11 C 2.591062 3.339061 3.321380 2.816972 3.016019 12 H 3.517214 4.244445 4.105400 3.894169 4.116937 13 H 3.008856 3.485249 3.957240 3.016133 2.790885 14 C 2.894888 3.861607 3.403614 2.453840 2.879596 15 H 3.933026 4.927420 4.323758 3.470196 3.879337 16 H 3.400880 4.299622 3.604022 2.215281 2.825018 6 7 8 9 10 6 H 0.000000 7 C 2.162747 0.000000 8 C 3.517255 2.894972 0.000000 9 H 4.244217 3.861500 1.105656 0.000000 10 H 4.105779 3.404067 1.107665 1.767279 0.000000 11 C 3.894189 2.453853 1.540404 2.169436 2.164530 12 H 4.948952 3.361300 2.178315 2.587946 2.388413 13 H 4.117038 2.879629 2.179886 2.400404 3.061194 14 C 3.361304 1.337838 2.513825 3.442694 2.927921 15 H 4.281802 2.136329 3.400973 4.299682 3.604398 16 H 2.408132 1.084167 3.933134 4.927336 4.324305 11 12 13 14 15 11 C 0.000000 12 H 1.106151 0.000000 13 H 1.111247 1.771334 0.000000 14 C 1.500903 2.162738 2.135034 0.000000 15 H 2.215273 2.408117 2.824941 1.084169 0.000000 16 H 3.470207 4.281796 3.879344 2.136331 2.532806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174344 4.6014129 2.5921970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309446624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\computaional year 3\exercise 1\cyclohaxene IRC.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) = -0.175961821122E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001504 -0.000068637 0.000115835 2 1 -0.000052055 0.000013505 -0.000005011 3 1 0.000008416 0.000016725 0.000080624 4 6 -0.000016714 -0.000211503 -0.000190386 5 1 0.000015745 -0.000075330 -0.000233859 6 1 0.000002114 0.000219711 -0.000015166 7 6 -0.000011346 -0.000092955 0.000175701 8 6 -0.000001371 0.000068580 0.000115872 9 1 -0.000052037 -0.000013333 -0.000004989 10 1 0.000008355 -0.000016740 0.000080552 11 6 -0.000016197 0.000211584 -0.000190393 12 1 0.000001491 -0.000219740 -0.000015148 13 1 0.000015986 0.000075272 -0.000233893 14 6 -0.000011112 0.000093049 0.000175753 15 1 0.000055084 -0.000036535 0.000072272 16 1 0.000055144 0.000036348 0.000072238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233893 RMS 0.000105580 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227949775 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73291 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.11462 -5.73291 2 -0.11452 -5.47156 3 -0.11432 -5.21023 4 -0.11401 -4.94891 5 -0.11358 -4.68760 6 -0.11300 -4.42632 7 -0.11226 -4.16570 8 -0.11120 -3.91536 9 -0.10886 -3.65743 10 -0.10460 -3.39650 11 -0.09858 -3.13527 12 -0.09108 -2.87400 13 -0.08242 -2.61272 14 -0.07289 -2.35143 15 -0.06273 -2.09015 16 -0.05220 -1.82887 17 -0.04157 -1.56760 18 -0.03113 -1.30634 19 -0.02125 -1.04508 20 -0.01248 -0.78382 21 -0.00556 -0.52255 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26114 25 -0.00332 0.52231 26 -0.00628 0.78348 27 -0.00947 1.04468 28 -0.01264 1.30592 29 -0.01570 1.56717 30 -0.01858 1.82845 31 -0.02125 2.08975 32 -0.02369 2.35105 33 -0.02590 2.61235 34 -0.02788 2.87366 35 -0.02966 3.13497 36 -0.03123 3.39628 37 -0.03261 3.65759 38 -0.03382 3.91889 39 -0.03487 4.18018 40 -0.03578 4.44148 41 -0.03657 4.70277 42 -0.03725 4.96406 43 -0.03783 5.22535 44 -0.03832 5.48665 45 -0.03874 5.74794 46 -0.03910 6.00923 47 -0.03941 6.27052 48 -0.03967 6.53181 49 -0.03989 6.79308 50 -0.04008 7.05433 51 -0.04024 7.31557 52 -0.04037 7.57677 53 -0.04049 7.83793 54 -0.04060 8.09905 55 -0.04069 8.36015 56 -0.04078 8.62127 57 -0.04086 8.88242 58 -0.04094 9.14363 59 -0.04102 9.40485 60 -0.04109 9.66606 61 -0.04116 9.92721 62 -0.04123 10.18828 63 -0.04129 10.44929 64 -0.04135 10.71028 65 -0.04140 10.97132 66 -0.04144 11.23242 67 -0.04148 11.49356 -------------------------------------------------------------------------- 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 1.246616 -0.772175 -0.092600 2 1 0 2.047463 -1.146379 0.571546 3 1 0 1.502788 -1.128522 -1.109614 4 6 0 -0.092147 -1.408355 0.326710 5 1 0 -0.178816 -1.395130 1.434491 6 1 0 -0.106995 -2.474340 0.031715 7 6 0 -1.259570 -0.667190 -0.256821 8 6 0 1.248805 0.768729 -0.092342 9 1 0 2.050472 1.140430 0.572221 10 1 0 1.506373 1.124675 -1.109142 11 6 0 -0.088277 1.408615 0.326705 12 1 0 -0.100147 2.474608 0.031598 13 1 0 -0.175120 1.395753 1.434479 14 6 0 -1.257713 0.670647 -0.256847 15 1 0 -2.066960 1.269245 -0.659614 16 1 0 -2.070473 -1.263559 -0.659561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105655 0.000000 3 H 1.107666 1.767282 0.000000 4 C 1.540399 2.169448 2.164520 0.000000 5 H 2.179893 2.400597 3.061264 1.111245 0.000000 6 H 2.178321 2.587776 2.388568 1.106149 1.771336 7 C 2.513754 3.442714 2.927577 1.500904 2.135055 8 C 1.540906 2.178587 2.167697 2.591033 3.008589 9 H 2.178585 2.286812 2.876921 3.338772 3.484580 10 H 2.167688 2.876661 2.253200 3.321622 3.957189 11 C 2.591062 3.339061 3.321380 2.816972 3.016019 12 H 3.517214 4.244445 4.105400 3.894169 4.116937 13 H 3.008856 3.485249 3.957240 3.016133 2.790885 14 C 2.894888 3.861607 3.403614 2.453840 2.879596 15 H 3.933026 4.927420 4.323758 3.470196 3.879337 16 H 3.400880 4.299622 3.604022 2.215281 2.825018 6 7 8 9 10 6 H 0.000000 7 C 2.162747 0.000000 8 C 3.517255 2.894972 0.000000 9 H 4.244217 3.861500 1.105656 0.000000 10 H 4.105779 3.404067 1.107665 1.767279 0.000000 11 C 3.894189 2.453853 1.540404 2.169436 2.164530 12 H 4.948952 3.361300 2.178315 2.587946 2.388413 13 H 4.117038 2.879629 2.179886 2.400404 3.061194 14 C 3.361304 1.337838 2.513825 3.442694 2.927921 15 H 4.281802 2.136329 3.400973 4.299682 3.604398 16 H 2.408132 1.084167 3.933134 4.927336 4.324305 11 12 13 14 15 11 C 0.000000 12 H 1.106151 0.000000 13 H 1.111247 1.771334 0.000000 14 C 1.500903 2.162738 2.135034 0.000000 15 H 2.215273 2.408117 2.824941 1.084169 0.000000 16 H 3.470207 4.281796 3.879344 2.136331 2.532806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174344 4.6014129 2.5921970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877755 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254887 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859087 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871404 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156312 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243539 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877754 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871631 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859089 0.000000 0.000000 0.000000 14 C 0.000000 4.156306 0.000000 0.000000 15 H 0.000000 0.000000 0.865393 0.000000 16 H 0.000000 0.000000 0.000000 0.865392 Mulliken charges: 1 1 C -0.243537 2 H 0.122245 3 H 0.128374 4 C -0.254887 5 H 0.140913 6 H 0.128596 7 C -0.156312 8 C -0.243539 9 H 0.122246 10 H 0.128369 11 C -0.254888 12 H 0.128597 13 H 0.140911 14 C -0.156306 15 H 0.134607 16 H 0.134608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007083 4 C 0.014623 7 C -0.021703 8 C 0.007077 11 C 0.014620 14 C -0.021699 APT charges: 1 1 C -0.243537 2 H 0.122245 3 H 0.128374 4 C -0.254887 5 H 0.140913 6 H 0.128596 7 C -0.156312 8 C -0.243539 9 H 0.122246 10 H 0.128369 11 C -0.254888 12 H 0.128597 13 H 0.140911 14 C -0.156306 15 H 0.134607 16 H 0.134608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007083 4 C 0.014623 7 C -0.021703 8 C 0.007077 11 C 0.014620 14 C -0.021699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0006 Z= 0.2494 Tot= 0.5167 N-N= 1.465309446624D+02 E-N=-2.511309788645D+02 KE=-2.116453241286D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.022 41.015 2.546 -0.004 21.042 This type of calculation cannot be archived. NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:12:39 2018.