Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4488. 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 24-Nov-2016 ****************************************** %chk=H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=30,calcall) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=30,44=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=30,44=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=30,44=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 -0.37933 1.41027 0.50982 C -1.26004 0.70583 -0.28509 C -1.2604 -0.70528 -0.28511 C -0.37995 -1.4102 0.50965 H -0.0639 1.04018 1.48037 H -0.26538 2.48067 0.40108 H -1.84598 1.22329 -1.04423 H -1.84675 -1.22244 -1.04414 H -0.06438 -1.04034 1.48024 H -0.26651 -2.48064 0.40075 C 1.45657 0.69061 -0.25415 C 1.45637 -0.69116 -0.2539 H 1.29291 1.24276 -1.17173 H 1.98417 1.24678 0.51055 H 1.29272 -1.24357 -1.17132 H 1.98379 -1.24717 0.51105 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 = 30 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379332 1.410274 0.509824 2 6 0 -1.260042 0.705831 -0.285086 3 6 0 -1.260404 -0.705275 -0.285112 4 6 0 -0.379949 -1.410204 0.509648 5 1 0 -0.063896 1.040185 1.480374 6 1 0 -0.265380 2.480673 0.401075 7 1 0 -1.845978 1.223286 -1.044227 8 1 0 -1.846750 -1.222438 -1.044135 9 1 0 -0.064375 -1.040344 1.480244 10 1 0 -0.266505 -2.480638 0.400748 11 6 0 1.456571 0.690612 -0.254149 12 6 0 1.456372 -0.691158 -0.253895 13 1 0 1.292906 1.242757 -1.171730 14 1 0 1.984171 1.246776 0.510551 15 1 0 1.292720 -1.243567 -1.171322 16 1 0 1.983791 -1.247165 0.511045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379772 0.000000 3 C 2.425646 1.411106 0.000000 4 C 2.820478 2.425648 1.379771 0.000000 5 H 1.085557 2.158566 2.755940 2.654544 0.000000 6 H 1.081927 2.147145 3.407520 3.894077 1.811212 7 H 2.145015 1.089668 2.153718 3.391023 3.095634 8 H 3.391058 2.153742 1.089667 2.144995 3.830297 9 H 2.654513 2.755928 2.158527 1.085560 2.080529 10 H 3.894075 3.407502 2.147127 1.081923 3.688202 11 C 2.114736 2.716832 3.054736 2.893029 2.332936 12 C 2.892938 3.054743 2.716992 2.114734 2.883826 13 H 2.377407 2.755353 3.331713 3.558606 2.985901 14 H 2.369151 3.383870 3.869218 3.556488 2.275481 15 H 3.558775 3.331990 2.755643 2.377236 3.753321 16 H 3.556168 3.869169 3.384126 2.369357 3.219408 6 7 8 9 10 6 H 0.000000 7 H 2.483588 0.000000 8 H 4.278130 2.445724 0.000000 9 H 3.688166 3.830285 3.095563 0.000000 10 H 4.961311 4.278053 2.483531 1.811247 0.000000 11 C 2.568804 3.437266 3.898175 2.884026 3.668066 12 C 3.667960 3.898107 3.437638 2.332775 2.568872 13 H 2.536613 3.141533 3.993859 3.753362 4.332219 14 H 2.568067 4.133755 4.815602 3.219901 4.355596 15 H 4.332444 3.994113 3.142116 2.985600 2.536322 16 H 4.355185 4.815509 4.134276 2.275325 2.568551 11 12 13 14 15 11 C 0.000000 12 C 1.381770 0.000000 13 H 1.083331 2.146898 0.000000 14 H 1.082796 2.149078 1.818772 0.000000 15 H 2.146882 1.083333 2.486324 3.083603 0.000000 16 H 2.149061 1.082796 3.083629 2.493941 1.818777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991452 3.8661708 2.4556688 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468697970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860185120 A.U. after 15 cycles NFock= 14 Conv=0.94D-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=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268444 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268439 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850797 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865342 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280313 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280339 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856147 0.000000 0.000000 0.000000 14 H 0.000000 0.862549 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.268444 2 C -0.153888 3 C -0.153916 4 C -0.268439 5 H 0.149203 6 H 0.134657 7 H 0.137503 8 H 0.137503 9 H 0.149206 10 H 0.134658 11 C -0.280313 12 C -0.280339 13 H 0.143853 14 H 0.137451 15 H 0.143859 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 2 C -0.016385 3 C -0.016413 4 C 0.015425 11 C 0.000991 12 C 0.000966 APT charges: 1 1 C -0.268444 2 C -0.153888 3 C -0.153916 4 C -0.268439 5 H 0.149203 6 H 0.134657 7 H 0.137503 8 H 0.137503 9 H 0.149206 10 H 0.134658 11 C -0.280313 12 C -0.280339 13 H 0.143853 14 H 0.137451 15 H 0.143859 16 H 0.137446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 2 C -0.016385 3 C -0.016413 4 C 0.015425 11 C 0.000991 12 C 0.000966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440468697970D+02 E-N=-2.461437845574D+02 KE=-2.102704741044D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 0.002 60.150 7.643 -0.002 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001056 0.000006979 -0.000011668 2 6 0.000005201 -0.000001068 0.000008507 3 6 0.000005262 -0.000002035 0.000001181 4 6 -0.000002235 0.000000771 0.000003796 5 1 -0.000002718 -0.000005028 -0.000002796 6 1 -0.000003077 -0.000001402 -0.000002139 7 1 -0.000002984 0.000001958 0.000003696 8 1 0.000001907 0.000001904 -0.000003158 9 1 0.000000902 0.000000458 -0.000001445 10 1 0.000000497 0.000000836 0.000000091 11 6 -0.000008569 -0.000012224 0.000010529 12 6 0.000000711 0.000012055 -0.000007074 13 1 0.000001476 -0.000002190 0.000000656 14 1 0.000004245 -0.000001487 -0.000001236 15 1 0.000000078 0.000000584 0.000001249 16 1 -0.000001753 -0.000000110 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012224 RMS 0.000004582 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 -0.369995 1.415133 0.518622 2 6 0 -1.231789 0.711669 -0.278568 3 6 0 -1.232155 -0.711125 -0.278595 4 6 0 -0.370614 -1.415069 0.518442 5 1 0 -0.023963 1.036280 1.475654 6 1 0 -0.243952 2.483853 0.408792 7 1 0 -1.814114 1.220628 -1.046643 8 1 0 -1.814892 -1.219793 -1.046550 9 1 0 -0.024429 -1.036452 1.475516 10 1 0 -0.245085 -2.483831 0.408468 11 6 0 1.499362 0.683301 -0.256375 12 6 0 1.499167 -0.683864 -0.256118 13 1 0 1.309500 1.245413 -1.163214 14 1 0 2.000539 1.249446 0.519178 15 1 0 1.309300 -1.246235 -1.162798 16 1 0 2.000172 -1.249838 0.519670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368598 0.000000 3 C 2.428960 1.422794 0.000000 4 C 2.830201 2.428963 1.368597 0.000000 5 H 1.085899 2.154416 2.755094 2.654342 0.000000 6 H 1.081718 2.142177 3.414225 3.902520 1.811645 7 H 2.138543 1.089991 2.158760 3.388227 3.098484 8 H 3.388263 2.158785 1.089991 2.138521 3.828682 9 H 2.654304 2.755078 2.154378 1.085903 2.072733 10 H 3.902519 3.414209 2.142159 1.081714 3.684964 11 C 2.151904 2.731388 3.066938 2.915529 2.333461 12 C 2.915438 3.066943 2.731551 2.151903 2.877127 13 H 2.382872 2.743288 3.327252 3.567760 2.964032 14 H 2.376317 3.372469 3.864013 3.566793 2.249200 15 H 3.567924 3.327519 2.743565 2.382684 3.734822 16 H 3.566477 3.863970 3.372741 2.376538 3.199588 6 7 8 9 10 6 H 0.000000 7 H 2.485848 0.000000 8 H 4.278186 2.440421 0.000000 9 H 3.684921 3.828664 3.098417 0.000000 10 H 4.967684 4.278109 2.485792 1.811680 0.000000 11 C 2.592987 3.448532 3.902618 2.877315 3.676389 12 C 3.676276 3.902545 3.448912 2.333285 2.593062 13 H 2.533407 3.125887 3.981543 3.734859 4.335225 14 H 2.563920 4.123616 4.806887 3.200064 4.358032 15 H 4.335441 3.981787 3.126466 2.963704 2.533107 16 H 4.357618 4.806799 4.124157 2.249041 2.564427 11 12 13 14 15 11 C 0.000000 12 C 1.367165 0.000000 13 H 1.083685 2.140305 0.000000 14 H 1.083135 2.142462 1.818789 0.000000 15 H 2.140289 1.083688 2.491648 3.087925 0.000000 16 H 2.142448 1.083134 3.087945 2.499284 1.818795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833575 3.8275125 2.4374277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9256718918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= 0.049993 -0.000011 0.007909 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) = 0.111878251399 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010083623 0.003815557 0.003813114 2 6 0.000152929 0.002562970 0.000630987 3 6 0.000150401 -0.002566128 0.000623255 4 6 -0.010088587 -0.003804822 0.003826125 5 1 0.000494036 -0.000068897 -0.000622573 6 1 -0.000425185 0.000210833 0.000278122 7 1 0.000231018 -0.000161432 -0.000289435 8 1 0.000235522 0.000165242 -0.000296220 9 1 0.000498289 0.000064246 -0.000621898 10 1 -0.000422051 -0.000211434 0.000280461 11 6 0.010438048 -0.002423368 -0.004152796 12 6 0.010449295 0.002420065 -0.004167894 13 1 -0.000360398 0.000019618 0.000290692 14 1 -0.000451020 0.000019608 0.000057511 15 1 -0.000362446 -0.000021178 0.000291897 16 1 -0.000456228 -0.000020880 0.000058653 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449295 RMS 0.003364060 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 = 0.000023874 at pt 19 Maximum DWI gradient std dev = 0.034073124 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387147 1.421220 0.524336 2 6 0 -1.231224 0.716310 -0.277179 3 6 0 -1.231580 -0.715770 -0.277220 4 6 0 -0.387779 -1.421143 0.524178 5 1 0 -0.013756 1.034247 1.467371 6 1 0 -0.253369 2.488621 0.414480 7 1 0 -1.810385 1.218055 -1.052594 8 1 0 -1.811057 -1.217185 -1.052615 9 1 0 -0.014194 -1.034453 1.467253 10 1 0 -0.254472 -2.488589 0.414184 11 6 0 1.516670 0.678259 -0.263235 12 6 0 1.516488 -0.678829 -0.263002 13 1 0 1.302831 1.247468 -1.160032 14 1 0 1.994017 1.251506 0.521775 15 1 0 1.302597 -1.248297 -1.159623 16 1 0 1.993590 -1.251924 0.522268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360805 0.000000 3 C 2.433575 1.432080 0.000000 4 C 2.842363 2.433573 1.360805 0.000000 5 H 1.085580 2.150992 2.754860 2.656773 0.000000 6 H 1.081346 2.139083 3.421034 3.913612 1.811408 7 H 2.133915 1.090158 2.162383 3.387534 3.100304 8 H 3.387547 2.162385 1.090159 2.133916 3.827475 9 H 2.656787 2.754882 2.150994 1.085581 2.068700 10 H 3.913610 3.421023 2.139080 1.081346 3.684768 11 C 2.190155 2.748192 3.081621 2.941842 2.337505 12 C 2.941757 3.081645 2.748353 2.190187 2.875843 13 H 2.392345 2.735506 3.325192 3.579974 2.946543 14 H 2.387206 3.365552 3.861741 3.579946 2.229912 15 H 3.580122 3.325452 2.735740 2.392161 3.720738 16 H 3.579611 3.861669 3.365764 2.387375 3.185787 6 7 8 9 10 6 H 0.000000 7 H 2.488161 0.000000 8 H 4.279224 2.435240 0.000000 9 H 3.684778 3.827496 3.100297 0.000000 10 H 4.977210 4.279195 2.488157 1.811408 0.000000 11 C 2.621020 3.461757 3.910191 2.876024 3.691174 12 C 3.691086 3.910206 3.462062 2.337358 2.621090 13 H 2.537973 3.115209 3.972700 3.720799 4.342979 14 H 2.567627 4.117430 4.801221 3.186291 4.365271 15 H 4.343200 3.973034 3.115647 2.946209 2.537648 16 H 4.364874 4.801168 4.117864 2.229684 2.568035 11 12 13 14 15 11 C 0.000000 12 C 1.357088 0.000000 13 H 1.083500 2.135634 0.000000 14 H 1.082919 2.137780 1.818304 0.000000 15 H 2.135639 1.083500 2.495764 3.090983 0.000000 16 H 2.137773 1.082919 3.090994 2.503431 1.818308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606356 3.7813614 2.4150399 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7316172794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000351 0.000000 -0.000119 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) = 0.109544453400 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.85D-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 -0.015318535 0.005891109 0.005788766 2 6 0.000034298 0.003472020 0.000856548 3 6 0.000038255 -0.003472696 0.000851112 4 6 -0.015324051 -0.005884865 0.005792137 5 1 0.000633024 -0.000050572 -0.000721901 6 1 -0.000833543 0.000403228 0.000505650 7 1 0.000275593 -0.000218866 -0.000429657 8 1 0.000278091 0.000219062 -0.000431013 9 1 0.000632628 0.000050785 -0.000721896 10 1 -0.000833984 -0.000402829 0.000506267 11 6 0.016020923 -0.003382947 -0.006361811 12 6 0.016023809 0.003375709 -0.006364727 13 1 -0.000378476 0.000085108 0.000285325 14 1 -0.000434335 0.000088456 0.000080554 15 1 -0.000379566 -0.000084407 0.000285424 16 1 -0.000434131 -0.000088295 0.000079221 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023809 RMS 0.005111821 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 = 0.000017224 at pt 45 Maximum DWI gradient std dev = 0.020767112 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404107 1.427709 0.530570 2 6 0 -1.231207 0.720092 -0.276210 3 6 0 -1.231560 -0.719553 -0.276256 4 6 0 -0.404744 -1.427625 0.530414 5 1 0 -0.005913 1.033610 1.460109 6 1 0 -0.265654 2.494253 0.421561 7 1 0 -1.807382 1.215481 -1.058182 8 1 0 -1.808033 -1.214611 -1.058219 9 1 0 -0.006354 -1.033815 1.459991 10 1 0 -0.266763 -2.494216 0.421273 11 6 0 1.534391 0.674426 -0.270254 12 6 0 1.534212 -0.675004 -0.270023 13 1 0 1.298831 1.249255 -1.157778 14 1 0 1.990184 1.253314 0.523137 15 1 0 1.298583 -1.250079 -1.157369 16 1 0 1.989765 -1.253733 0.523620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354884 0.000000 3 C 2.438520 1.439645 0.000000 4 C 2.855334 2.438518 1.354883 0.000000 5 H 1.085318 2.148125 2.755133 2.661030 0.000000 6 H 1.081003 2.137013 3.427604 3.925853 1.810946 7 H 2.130342 1.090352 2.165025 3.387778 3.101638 8 H 3.387788 2.165026 1.090352 2.130340 3.826762 9 H 2.661039 2.755149 2.148126 1.085318 2.067425 10 H 3.925851 3.427596 2.137010 1.081003 3.686839 11 C 2.228571 2.765981 3.097370 2.969837 2.344292 12 C 2.969753 3.097397 2.766138 2.228606 2.878316 13 H 2.404654 2.730983 3.325082 3.594141 2.932949 14 H 2.400645 3.361643 3.861460 3.594881 2.215985 15 H 3.594279 3.325335 2.731198 2.404466 3.710544 16 H 3.594552 3.861396 3.361858 2.400825 3.176741 6 7 8 9 10 6 H 0.000000 7 H 2.490346 0.000000 8 H 4.280695 2.430091 0.000000 9 H 3.686846 3.826778 3.101631 0.000000 10 H 4.988470 4.280671 2.490341 1.810945 0.000000 11 C 2.651516 3.475776 3.919330 2.878495 3.709806 12 C 3.709717 3.919359 3.476064 2.344149 2.651591 13 H 2.547930 3.107993 3.966503 3.710611 4.354086 14 H 2.576636 4.113819 4.797686 3.177234 4.375863 15 H 4.354295 3.966843 3.108400 2.932611 2.547606 16 H 4.375469 4.797650 4.114245 2.215772 2.577051 11 12 13 14 15 11 C 0.000000 12 C 1.349431 0.000000 13 H 1.083335 2.132202 0.000000 14 H 1.082741 2.134345 1.817543 0.000000 15 H 2.132206 1.083335 2.499335 3.093444 0.000000 16 H 2.134339 1.082740 3.093451 2.507048 1.817545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352645 3.7317219 2.3908510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4979697773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.106581059056 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017284307 0.007006686 0.006925941 2 6 -0.000421361 0.003232316 0.000647626 3 6 -0.000418295 -0.003232476 0.000642791 4 6 -0.017289337 -0.006999846 0.006927851 5 1 0.000504731 0.000056376 -0.000664001 6 1 -0.001226310 0.000539340 0.000697476 7 1 0.000228866 -0.000234425 -0.000447445 8 1 0.000230555 0.000234512 -0.000448814 9 1 0.000504574 -0.000056230 -0.000663972 10 1 -0.001226792 -0.000538930 0.000698111 11 6 0.018581084 -0.002848677 -0.007354333 12 6 0.018583051 0.002841259 -0.007355965 13 1 -0.000178029 0.000094513 0.000199622 14 1 -0.000204980 0.000099054 -0.000001953 15 1 -0.000179169 -0.000094193 0.000199707 16 1 -0.000204282 -0.000099279 -0.000002641 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583051 RMS 0.005837414 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 = 0.000010752 at pt 45 Maximum DWI gradient std dev = 0.011157835 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 = 0.78350 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420803 1.434456 0.537168 2 6 0 -1.231674 0.723087 -0.275591 3 6 0 -1.232025 -0.722548 -0.275641 4 6 0 -0.421445 -1.434365 0.537014 5 1 0 -0.000777 1.034494 1.454191 6 1 0 -0.281156 2.500708 0.430045 7 1 0 -1.805284 1.212991 -1.063181 8 1 0 -1.805918 -1.212120 -1.063232 9 1 0 -0.001220 -1.034697 1.454074 10 1 0 -0.282271 -2.500666 0.429764 11 6 0 1.552385 0.671687 -0.277358 12 6 0 1.552207 -0.672272 -0.277128 13 1 0 1.297877 1.250755 -1.156630 14 1 0 1.989518 1.254844 0.523104 15 1 0 1.297616 -1.251576 -1.156220 16 1 0 1.989108 -1.255265 0.523579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350605 0.000000 3 C 2.443646 1.445635 0.000000 4 C 2.868821 2.443644 1.350604 0.000000 5 H 1.085044 2.145746 2.755991 2.667104 0.000000 6 H 1.080681 2.135730 3.433879 3.939026 1.810323 7 H 2.127664 1.090565 2.166831 3.388824 3.102462 8 H 3.388833 2.166832 1.090566 2.127662 3.826647 9 H 2.667111 2.756005 2.145747 1.085044 2.069192 10 H 3.939024 3.433872 2.135728 1.080681 3.691348 11 C 2.266879 2.784534 3.113974 2.999110 2.354189 12 C 2.999025 3.114004 2.784686 2.266917 2.884836 13 H 2.420033 2.730072 3.327231 3.610313 2.923980 14 H 2.417045 3.361065 3.863472 3.611756 2.208337 15 H 3.610443 3.327479 2.730270 2.419840 3.704888 16 H 3.611433 3.863416 3.361285 2.417234 3.173118 6 7 8 9 10 6 H 0.000000 7 H 2.492169 0.000000 8 H 4.282508 2.425111 0.000000 9 H 3.691353 3.826659 3.102457 0.000000 10 H 5.001375 4.282488 2.492165 1.810322 0.000000 11 C 2.684700 3.490626 3.929953 2.885011 3.732266 12 C 3.732174 3.929993 3.490903 2.354049 2.684778 13 H 2.563839 3.104797 3.963334 3.704958 4.368830 14 H 2.591679 4.113220 4.796636 3.173601 4.390171 15 H 4.369028 3.963678 3.105178 2.923636 2.563516 16 H 4.389782 4.796614 4.113642 2.208138 2.592101 11 12 13 14 15 11 C 0.000000 12 C 1.343959 0.000000 13 H 1.083150 2.129845 0.000000 14 H 1.082542 2.131992 1.816560 0.000000 15 H 2.129847 1.083150 2.502331 3.095320 0.000000 16 H 2.131987 1.082541 3.095325 2.510110 1.816562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079106 3.6792124 2.3651937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2276705245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.103398502181 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-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 -0.017515836 0.007290853 0.007296389 2 6 -0.000808827 0.002654715 0.000425072 3 6 -0.000806253 -0.002654664 0.000420865 4 6 -0.017520285 -0.007283999 0.007297296 5 1 0.000293854 0.000181191 -0.000528451 6 1 -0.001538431 0.000616038 0.000827876 7 1 0.000154442 -0.000227678 -0.000407327 8 1 0.000155749 0.000227768 -0.000408369 9 1 0.000293646 -0.000181026 -0.000528478 10 1 -0.001538972 -0.000615516 0.000828412 11 6 0.019258921 -0.002092501 -0.007593936 12 6 0.019260091 0.002084872 -0.007594539 13 1 0.000078425 0.000087331 0.000088018 14 1 0.000077629 0.000093419 -0.000105220 15 1 0.000077453 -0.000087171 0.000088191 16 1 0.000078395 -0.000093633 -0.000105799 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260091 RMS 0.005979812 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007658520 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04471 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437224 1.441238 0.543931 2 6 0 -1.232492 0.725447 -0.275192 3 6 0 -1.232841 -0.724908 -0.275246 4 6 0 -0.437870 -1.441141 0.543777 5 1 0 0.001843 1.036813 1.449674 6 1 0 -0.299660 2.507761 0.439687 7 1 0 -1.804012 1.210599 -1.067554 8 1 0 -1.804633 -1.209727 -1.067615 9 1 0 0.001398 -1.037014 1.449556 10 1 0 -0.300781 -2.507713 0.439411 11 6 0 1.570495 0.669737 -0.284477 12 6 0 1.570318 -0.670329 -0.284247 13 1 0 1.299795 1.252004 -1.156543 14 1 0 1.991848 1.256139 0.521783 15 1 0 1.299524 -1.252825 -1.156132 16 1 0 1.991446 -1.256562 0.522252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347505 0.000000 3 C 2.448723 1.450355 0.000000 4 C 2.882380 2.448722 1.347504 0.000000 5 H 1.084763 2.143757 2.757436 2.674743 0.000000 6 H 1.080398 2.134917 3.439782 3.952691 1.809604 7 H 2.125603 1.090800 2.167989 3.390348 3.102861 8 H 3.390354 2.167989 1.090800 2.125601 3.827145 9 H 2.674749 2.757446 2.143758 1.084763 2.073827 10 H 3.952689 3.439777 2.134915 1.080398 3.698090 11 C 2.304867 2.803556 3.131104 3.029082 2.367001 12 C 3.028997 3.131137 2.803705 2.304907 2.894984 13 H 2.438167 2.732493 3.331532 3.628167 2.919479 14 H 2.436215 3.363506 3.867612 3.630335 2.206628 15 H 3.628290 3.331775 2.732678 2.437969 3.703599 16 H 3.630018 3.867564 3.363730 2.436413 3.174618 6 7 8 9 10 6 H 0.000000 7 H 2.493487 0.000000 8 H 4.284462 2.420326 0.000000 9 H 3.698094 3.827154 3.102858 0.000000 10 H 5.015473 4.284447 2.493485 1.809602 0.000000 11 C 2.720335 3.506143 3.941722 2.895157 3.757908 12 C 3.757812 3.941771 3.506410 2.366864 2.720418 13 H 2.585176 3.105358 3.963016 3.703673 4.386842 14 H 2.612337 4.115412 4.797911 3.175091 4.407892 15 H 4.387030 3.963362 3.105718 2.919130 2.584855 16 H 4.407505 4.797901 4.115833 2.206442 2.612765 11 12 13 14 15 11 C 0.000000 12 C 1.340066 0.000000 13 H 1.082965 2.128249 0.000000 14 H 1.082341 2.130411 1.815416 0.000000 15 H 2.128251 1.082965 2.504829 3.096710 0.000000 16 H 2.130407 1.082339 3.096713 2.512700 1.815417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797576 3.6249170 2.3386611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9307031694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100218284587 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016864384 0.007046307 0.007167040 2 6 -0.001064863 0.002058011 0.000278115 3 6 -0.001062647 -0.002057827 0.000274553 4 6 -0.016868267 -0.007039718 0.007167364 5 1 0.000087876 0.000289313 -0.000377912 6 1 -0.001750642 0.000639375 0.000895573 7 1 0.000081933 -0.000211452 -0.000345201 8 1 0.000082969 0.000211549 -0.000346027 9 1 0.000087632 -0.000289139 -0.000377952 10 1 -0.001751170 -0.000638754 0.000895996 11 6 0.018869531 -0.001451316 -0.007404345 12 6 0.018870168 0.001443889 -0.007404436 13 1 0.000309997 0.000074287 -0.000014669 14 1 0.000330972 0.000081781 -0.000196598 15 1 0.000309200 -0.000074283 -0.000014464 16 1 0.000331695 -0.000082023 -0.000197037 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870168 RMS 0.005805238 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= -0.0001499553 Current lowest Hessian eigenvalue = 0.0000209898 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492409 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30595 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453383 1.447904 0.550721 2 6 0 -1.233567 0.727307 -0.274913 3 6 0 -1.233914 -0.726768 -0.274970 4 6 0 -0.454032 -1.447801 0.550567 5 1 0 0.002273 1.040397 1.446487 6 1 0 -0.320802 2.515177 0.450200 7 1 0 -1.803454 1.208299 -1.071323 8 1 0 -1.804064 -1.207426 -1.071393 9 1 0 0.001825 -1.040596 1.446368 10 1 0 -0.321929 -2.515121 0.449928 11 6 0 1.588628 0.668335 -0.291566 12 6 0 1.588452 -0.668935 -0.291337 13 1 0 1.304245 1.253043 -1.157406 14 1 0 1.996851 1.257239 0.519350 15 1 0 1.303965 -1.253865 -1.156993 16 1 0 1.996456 -1.257664 0.519814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345221 0.000000 3 C 2.453608 1.454075 0.000000 4 C 2.895705 2.453607 1.345220 0.000000 5 H 1.084473 2.142089 2.759428 2.683657 0.000000 6 H 1.080164 2.134340 3.445265 3.966487 1.808850 7 H 2.123942 1.091051 2.168648 3.392098 3.102935 8 H 3.392104 2.168649 1.091051 2.123940 3.828221 9 H 2.683661 2.759436 2.142089 1.084473 2.080993 10 H 3.966486 3.445261 2.134339 1.080163 3.706743 11 C 2.342431 2.822861 3.148545 3.059360 2.382389 12 C 3.059274 3.148580 2.823006 2.342472 2.908231 13 H 2.458643 2.737824 3.337753 3.647364 2.919008 14 H 2.457841 3.368573 3.873638 3.650348 2.210191 15 H 3.647480 3.337990 2.737997 2.458440 3.706230 16 H 3.650037 3.873597 3.368802 2.458046 3.180656 6 7 8 9 10 6 H 0.000000 7 H 2.494237 0.000000 8 H 4.286383 2.415724 0.000000 9 H 3.706746 3.828228 3.102933 0.000000 10 H 5.030298 4.286371 2.494236 1.808849 0.000000 11 C 2.758073 3.522187 3.954361 2.908403 3.786085 12 C 3.785987 3.954416 3.522446 2.382254 2.758158 13 H 2.611160 3.109213 3.965210 3.706308 4.407610 14 H 2.637936 4.120067 4.801249 3.181122 4.428573 15 H 4.407790 3.965557 3.109555 2.918654 2.610842 16 H 4.428190 4.801250 4.120488 2.210017 2.638369 11 12 13 14 15 11 C 0.000000 12 C 1.337270 0.000000 13 H 1.082791 2.127169 0.000000 14 H 1.082145 2.129354 1.814175 0.000000 15 H 2.127170 1.082791 2.506908 3.097718 0.000000 16 H 2.129351 1.082143 3.097720 2.514903 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516730 3.5696609 2.3116908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6156415003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971579111572E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015788108 0.006508704 0.006750937 2 6 -0.001210782 0.001550361 0.000207150 3 6 -0.001208863 -0.001550097 0.000204190 4 6 -0.015791460 -0.006502526 0.006750929 5 1 -0.000077669 0.000367120 -0.000242585 6 1 -0.001863705 0.000621449 0.000909351 7 1 0.000022808 -0.000192124 -0.000280965 8 1 0.000023647 0.000192222 -0.000281624 9 1 -0.000077939 -0.000366943 -0.000242624 10 1 -0.001864185 -0.000620762 0.000909665 11 6 0.017908994 -0.000988756 -0.006984354 12 6 0.017909298 0.000981734 -0.006984197 13 1 0.000484647 0.000060555 -0.000095139 14 1 0.000524334 0.000069179 -0.000262742 15 1 0.000484007 -0.000060669 -0.000094925 16 1 0.000524976 -0.000069446 -0.000263067 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909298 RMS 0.005466614 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118726 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56722 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469304 1.454357 0.557454 2 6 0 -1.234845 0.728776 -0.274682 3 6 0 -1.235190 -0.728236 -0.274742 4 6 0 -0.469956 -1.454248 0.557300 5 1 0 0.000880 1.045040 1.444484 6 1 0 -0.344140 2.522740 0.461300 7 1 0 -1.803492 1.206079 -1.074552 8 1 0 -1.804093 -1.205205 -1.074629 9 1 0 0.000429 -1.045237 1.444366 10 1 0 -0.345273 -2.522676 0.461031 11 6 0 1.606742 0.667309 -0.298599 12 6 0 1.606566 -0.667915 -0.298370 13 1 0 1.310819 1.253907 -1.159079 14 1 0 2.004151 1.258180 0.516002 15 1 0 1.310533 -1.254732 -1.158663 16 1 0 2.003763 -1.258608 0.516462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343492 0.000000 3 C 2.458220 1.457013 0.000000 4 C 2.908605 2.458219 1.343491 0.000000 5 H 1.084176 2.140694 2.761905 2.693552 0.000000 6 H 1.079978 2.133854 3.450301 3.980136 1.808117 7 H 2.122532 1.091315 2.168926 3.393906 3.102778 8 H 3.393910 2.168926 1.091315 2.122530 3.829812 9 H 2.693555 2.761911 2.140695 1.084176 2.090278 10 H 3.980135 3.450298 2.133853 1.079978 3.716935 11 C 2.379546 2.842353 3.166180 3.089699 2.399962 12 C 3.089613 3.166217 2.842495 2.379587 2.924036 13 H 2.481028 2.745602 3.345611 3.667591 2.922004 14 H 2.481568 3.375877 3.881296 3.671535 2.218243 15 H 3.667702 3.345844 2.745764 2.480821 3.712212 16 H 3.671229 3.881261 3.376110 2.481779 3.190543 6 7 8 9 10 6 H 0.000000 7 H 2.494422 0.000000 8 H 4.288136 2.411284 0.000000 9 H 3.716936 3.829817 3.102777 0.000000 10 H 5.045417 4.288127 2.494421 1.808116 0.000000 11 C 2.797502 3.538654 3.967660 2.924207 3.816203 12 C 3.816102 3.967721 3.538906 2.399828 2.797589 13 H 2.640920 3.115825 3.969514 3.712292 4.430573 14 H 2.667691 4.126829 4.806359 3.191002 4.451706 15 H 4.430747 3.969863 3.116152 2.921647 2.640603 16 H 4.451325 4.806370 4.127249 2.218080 2.668128 11 12 13 14 15 11 C 0.000000 12 C 1.335224 0.000000 13 H 1.082633 2.126426 0.000000 14 H 1.081960 2.128642 1.812905 0.000000 15 H 2.126426 1.082633 2.508639 3.098441 0.000000 16 H 2.128640 1.081959 3.098442 2.516788 1.812906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242348 3.5140181 2.2845782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891442559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942794409272E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014527805 0.005837730 0.006194816 2 6 -0.001286265 0.001149170 0.000187369 3 6 -0.001284613 -0.001148851 0.000184944 4 6 -0.014530679 -0.005832037 0.006194627 5 1 -0.000196594 0.000413051 -0.000133361 6 1 -0.001889904 0.000575162 0.000882127 7 1 -0.000020562 -0.000172533 -0.000223842 8 1 -0.000019871 0.000172627 -0.000224369 9 1 -0.000196877 -0.000412873 -0.000133389 10 1 -0.001890316 -0.000574448 0.000882341 11 6 0.016668299 -0.000672925 -0.006451964 12 6 0.016668419 0.000666403 -0.006451695 13 1 0.000598520 0.000048015 -0.000151197 14 1 0.000654843 0.000057292 -0.000302591 15 1 0.000598012 -0.000048209 -0.000150989 16 1 0.000655395 -0.000057574 -0.000302829 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668419 RMS 0.005051119 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252476 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82850 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485017 1.460544 0.564086 2 6 0 -1.236302 0.729940 -0.274453 3 6 0 -1.236646 -0.729400 -0.274515 4 6 0 -0.485672 -1.460428 0.563932 5 1 0 -0.002011 1.050528 1.443504 6 1 0 -0.369212 2.530264 0.472733 7 1 0 -1.804011 1.203927 -1.077325 8 1 0 -1.804604 -1.203052 -1.077409 9 1 0 -0.002466 -1.050723 1.443385 10 1 0 -0.370350 -2.530191 0.472466 11 6 0 1.624831 0.666539 -0.305565 12 6 0 1.624655 -0.667153 -0.305335 13 1 0 1.319130 1.254628 -1.161421 14 1 0 2.013395 1.258987 0.511926 15 1 0 1.318837 -1.255455 -1.161003 16 1 0 2.013014 -1.259419 0.512383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342147 0.000000 3 C 2.462530 1.459339 0.000000 4 C 2.920973 2.462529 1.342147 0.000000 5 H 1.083875 2.139539 2.764789 2.704160 0.000000 6 H 1.079841 2.133378 3.454885 3.993433 1.807443 7 H 2.121280 1.091587 2.168908 3.395664 3.102470 8 H 3.395668 2.168908 1.091587 2.121279 3.831836 9 H 2.704161 2.764793 2.139540 1.083875 2.101252 10 H 3.993433 3.454882 2.133377 1.079841 3.728289 11 C 2.416236 2.862005 3.183969 3.119974 2.419361 12 C 3.119888 3.184007 2.862144 2.416276 2.941923 13 H 2.504939 2.755403 3.354840 3.688588 2.927918 14 H 2.507072 3.385087 3.890364 3.693679 2.230057 15 H 3.688695 3.355071 2.755555 2.504729 3.720975 16 H 3.693377 3.890336 3.385324 2.507288 3.203618 6 7 8 9 10 6 H 0.000000 7 H 2.494093 0.000000 8 H 4.289631 2.406979 0.000000 9 H 3.728289 3.831840 3.102468 0.000000 10 H 5.060455 4.289624 2.494093 1.807442 0.000000 11 C 2.838208 3.555469 3.981475 2.942094 3.847748 12 C 3.847645 3.981540 3.555714 2.419230 2.838297 13 H 2.673613 3.124685 3.975545 3.721058 4.455197 14 H 2.700833 4.135377 4.812976 3.204072 4.476792 15 H 4.455364 3.975895 3.124999 2.927557 2.673298 16 H 4.476413 4.812996 4.135798 2.229906 2.701273 11 12 13 14 15 11 C 0.000000 12 C 1.333692 0.000000 13 H 1.082493 2.125904 0.000000 14 H 1.081789 2.128156 1.811660 0.000000 15 H 2.125904 1.082493 2.510083 3.098955 0.000000 16 H 2.128154 1.081788 3.098956 2.518406 1.811661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977950 3.4583503 2.2575029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9559607013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000445 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916140815680E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013211523 0.005129054 0.005587440 2 6 -0.001322870 0.000843256 0.000196197 3 6 -0.001321451 -0.000842893 0.000194240 4 6 -0.013213972 -0.005123877 0.005587160 5 1 -0.000275285 0.000430966 -0.000050704 6 1 -0.001846092 0.000511890 0.000826748 7 1 -0.000049674 -0.000153735 -0.000176838 8 1 -0.000049103 0.000153823 -0.000177261 9 1 -0.000275572 -0.000430795 -0.000050722 10 1 -0.001846432 -0.000511175 0.000826881 11 6 0.015314299 -0.000460179 -0.005875639 12 6 0.015314334 0.000454197 -0.005875328 13 1 0.000660200 0.000037219 -0.000185642 14 1 0.000731438 0.000046513 -0.000320457 15 1 0.000659798 -0.000037463 -0.000185448 16 1 0.000731906 -0.000046801 -0.000320627 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314334 RMS 0.004608046 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 = 0.002727339 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08980 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500552 1.466436 0.570597 2 6 0 -1.237939 0.730863 -0.274194 3 6 0 -1.238281 -0.730323 -0.274259 4 6 0 -0.501211 -1.466314 0.570443 5 1 0 -0.006147 1.056658 1.443397 6 1 0 -0.395564 2.537595 0.484286 7 1 0 -1.804915 1.201834 -1.079731 8 1 0 -1.805501 -1.200958 -1.079821 9 1 0 -0.006606 -1.056850 1.443277 10 1 0 -0.396706 -2.537511 0.484021 11 6 0 1.642910 0.665950 -0.312460 12 6 0 1.642734 -0.666570 -0.312230 13 1 0 1.328843 1.255228 -1.164306 14 1 0 2.024291 1.259677 0.507277 15 1 0 1.328545 -1.256059 -1.163885 16 1 0 2.023916 -1.260113 0.507731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341074 0.000000 3 C 2.466531 1.461186 0.000000 4 C 2.932750 2.466530 1.341073 0.000000 5 H 1.083574 2.138591 2.767994 2.715239 0.000000 6 H 1.079747 2.132878 3.459024 4.006229 1.806851 7 H 2.120132 1.091863 2.168661 3.397313 3.102067 8 H 3.397316 2.168661 1.091863 2.120131 3.834205 9 H 2.715240 2.767998 2.138592 1.083574 2.113508 10 H 4.006229 3.459022 2.132878 1.079747 3.740452 11 C 2.452550 2.881834 3.201921 3.150130 2.440302 12 C 3.150044 3.201960 2.881970 2.452590 2.961511 13 H 2.530056 2.766881 3.365222 3.710153 2.936280 14 H 2.534086 3.395951 3.900676 3.716608 2.245043 15 H 3.710256 3.365449 2.767025 2.529843 3.732020 16 H 3.716310 3.900653 3.396192 2.534308 3.219325 6 7 8 9 10 6 H 0.000000 7 H 2.493327 0.000000 8 H 4.290819 2.402792 0.000000 9 H 3.740453 3.834207 3.102066 0.000000 10 H 5.075106 4.290813 2.493327 1.806849 0.000000 11 C 2.879797 3.572587 3.995713 2.961682 3.880280 12 C 3.880176 3.995783 3.572826 2.440174 2.879887 13 H 2.708487 3.135354 3.982975 3.732106 4.481001 14 H 2.736658 4.145451 4.820882 3.219773 4.503377 15 H 4.481163 3.983327 3.135657 2.935917 2.708173 16 H 4.503001 4.820910 4.145872 2.244902 2.737100 11 12 13 14 15 11 C 0.000000 12 C 1.332521 0.000000 13 H 1.082371 2.125528 0.000000 14 H 1.081634 2.127817 1.810485 0.000000 15 H 2.125528 1.082371 2.511287 3.099318 0.000000 16 H 2.127816 1.081633 3.099318 2.519790 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725573 3.4028657 2.2305646 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6193199945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891750426809E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-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 -0.011907607 0.004434936 0.004978311 2 6 -0.001340721 0.000614845 0.000218319 3 6 -0.001339511 -0.000614444 0.000216757 4 6 -0.011909683 -0.004430275 0.004977993 5 1 -0.000323568 0.000426452 0.000009397 6 1 -0.001749660 0.000440638 0.000754059 7 1 -0.000067294 -0.000136007 -0.000139883 8 1 -0.000066821 0.000136087 -0.000140222 9 1 -0.000323848 -0.000426290 0.000009388 10 1 -0.001749930 -0.000439949 0.000754130 11 6 0.013941281 -0.000316266 -0.005294481 12 6 0.013941292 0.000310829 -0.005294162 13 1 0.000681774 0.000028244 -0.000202897 14 1 0.000766223 0.000036930 -0.000321934 15 1 0.000681455 -0.000028513 -0.000202721 16 1 0.000766618 -0.000037216 -0.000322055 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941292 RMS 0.004164868 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442583 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35111 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515937 1.472015 0.576982 2 6 0 -1.239774 0.731598 -0.273886 3 6 0 -1.240114 -0.731057 -0.273952 4 6 0 -0.516598 -1.471888 0.576827 5 1 0 -0.011357 1.063238 1.444041 6 1 0 -0.422764 2.544608 0.495785 7 1 0 -1.806123 1.199796 -1.081852 8 1 0 -1.806701 -1.198918 -1.081947 9 1 0 -0.011821 -1.063428 1.443922 10 1 0 -0.423910 -2.544514 0.495521 11 6 0 1.661007 0.665490 -0.319287 12 6 0 1.660831 -0.666117 -0.319056 13 1 0 1.339692 1.255727 -1.167624 14 1 0 2.036611 1.260261 0.502175 15 1 0 1.339389 -1.256563 -1.167200 16 1 0 2.036243 -1.260701 0.502628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340199 0.000000 3 C 2.470232 1.462655 0.000000 4 C 2.943903 2.470231 1.340198 0.000000 5 H 1.083279 2.137818 2.771432 2.726571 0.000000 6 H 1.079690 2.132347 3.462736 4.018409 1.806351 7 H 2.119059 1.092141 2.168239 3.398821 3.101608 8 H 3.398824 2.168240 1.092141 2.119059 3.836825 9 H 2.726571 2.771434 2.137818 1.083279 2.126665 10 H 4.018409 3.462734 2.132347 1.079689 3.753100 11 C 2.488547 2.901889 3.220077 3.180151 2.462586 12 C 3.180065 3.220117 2.902022 2.488587 2.982515 13 H 2.556128 2.779770 3.376589 3.732131 2.946724 14 H 2.562409 3.408292 3.912115 3.740198 2.262765 15 H 3.732230 3.376814 2.779907 2.555911 3.744940 16 H 3.739905 3.912098 3.408535 2.562635 3.237224 6 7 8 9 10 6 H 0.000000 7 H 2.492216 0.000000 8 H 4.291679 2.398715 0.000000 9 H 3.753101 3.836827 3.101607 0.000000 10 H 5.089123 4.291675 2.492217 1.806349 0.000000 11 C 2.921905 3.589983 4.010320 2.982686 3.913427 12 C 3.913322 4.010394 3.590217 2.462460 2.921995 13 H 2.744886 3.147481 3.991543 3.745028 4.507568 14 H 2.774548 4.156850 4.829912 3.237668 4.531062 15 H 4.507727 3.991895 3.147773 2.946359 2.744574 16 H 4.530689 4.829948 4.157272 2.262635 2.774991 11 12 13 14 15 11 C 0.000000 12 C 1.331607 0.000000 13 H 1.082265 2.125248 0.000000 14 H 1.081495 2.127572 1.809405 0.000000 15 H 2.125248 1.082266 2.512289 3.099570 0.000000 16 H 2.127571 1.081494 3.099570 2.520962 1.809406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486383 3.3476689 2.2038121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2813503232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869645060716E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010652201 0.003781102 0.004393462 2 6 -0.001351136 0.000446701 0.000244314 3 6 -0.001350115 -0.000446266 0.000243078 4 6 -0.010653947 -0.003776940 0.004393135 5 1 -0.000350499 0.000405132 0.000052009 6 1 -0.001616485 0.000368115 0.000672408 7 1 -0.000076244 -0.000119322 -0.000111612 8 1 -0.000075852 0.000119394 -0.000111883 9 1 -0.000350763 -0.000404978 0.000052007 10 1 -0.001616691 -0.000367471 0.000672433 11 6 0.012601780 -0.000217881 -0.004730408 12 6 0.012601799 0.000212971 -0.004730091 13 1 0.000674691 0.000020982 -0.000207301 14 1 0.000770445 0.000028592 -0.000312163 15 1 0.000674442 -0.000021259 -0.000207143 16 1 0.000770775 -0.000028871 -0.000312246 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601799 RMS 0.003736606 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327091 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 = 2.61243 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531190 1.477269 0.583237 2 6 0 -1.241836 0.732183 -0.273512 3 6 0 -1.242175 -0.731641 -0.273580 4 6 0 -0.531853 -1.477135 0.583082 5 1 0 -0.017543 1.070090 1.445353 6 1 0 -0.450405 2.551208 0.507084 7 1 0 -1.807567 1.197815 -1.083763 8 1 0 -1.808139 -1.196936 -1.083863 9 1 0 -0.018011 -1.070278 1.445234 10 1 0 -0.451555 -2.551103 0.506820 11 6 0 1.679156 0.665124 -0.326048 12 6 0 1.678980 -0.665759 -0.325817 13 1 0 1.351472 1.256141 -1.171285 14 1 0 2.050190 1.260747 0.496712 15 1 0 1.351165 -1.256982 -1.170859 16 1 0 2.049827 -1.261192 0.497163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339474 0.000000 3 C 2.473645 1.463824 0.000000 4 C 2.954404 2.473644 1.339473 0.000000 5 H 1.082992 2.137188 2.775011 2.737952 0.000000 6 H 1.079662 2.131794 3.466040 4.029883 1.805943 7 H 2.118047 1.092416 2.167687 3.400173 3.101118 8 H 3.400175 2.167687 1.092416 2.118047 3.839606 9 H 2.737953 2.775013 2.137188 1.082992 2.140368 10 H 4.029884 3.466039 2.131794 1.079662 3.765933 11 C 2.524284 2.922234 3.238499 3.210040 2.486091 12 C 3.209953 3.238540 2.922364 2.524324 3.004730 13 H 2.582956 2.793882 3.388828 3.754400 2.958989 14 H 2.591890 3.421997 3.924618 3.764360 2.282935 15 H 3.754496 3.389050 2.794012 2.582737 3.759414 16 H 3.764071 3.924606 3.422243 2.592120 3.256986 6 7 8 9 10 6 H 0.000000 7 H 2.490855 0.000000 8 H 4.292218 2.394751 0.000000 9 H 3.765933 3.839607 3.101117 0.000000 10 H 5.102311 4.292215 2.490855 1.805941 0.000000 11 C 2.964195 3.607648 4.025267 3.004902 3.946861 12 C 3.946756 4.025345 3.607877 2.485967 2.964285 13 H 2.782244 3.160789 4.001046 3.759505 4.534539 14 H 2.813961 4.169431 4.839950 3.257427 4.559499 15 H 4.534695 4.001400 3.161071 2.958622 2.781933 16 H 4.559129 4.839993 4.169852 2.282814 2.814404 11 12 13 14 15 11 C 0.000000 12 C 1.330883 0.000000 13 H 1.082175 2.125036 0.000000 14 H 1.081373 2.127387 1.808436 0.000000 15 H 2.125036 1.082176 2.513123 3.099740 0.000000 16 H 2.127386 1.081371 3.099740 2.521940 1.808437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261106 3.2927997 2.1772645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9434335624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849776656951E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009464012 0.003178444 0.003845768 2 6 -0.001359370 0.000324239 0.000268646 3 6 -0.001358515 -0.000323775 0.000267673 4 6 -0.009465469 -0.003174755 0.003845449 5 1 -0.000362910 0.000371938 0.000081698 6 1 -0.001460222 0.000298974 0.000587868 7 1 -0.000079076 -0.000103561 -0.000090360 8 1 -0.000078751 0.000103625 -0.000090577 9 1 -0.000363153 -0.000371792 0.000081702 10 1 -0.001460373 -0.000298389 0.000587863 11 6 0.011324471 -0.000149873 -0.004195298 12 6 0.011324516 0.000145463 -0.004194992 13 1 0.000648234 0.000015258 -0.000202560 14 1 0.000753157 0.000021527 -0.000295202 15 1 0.000648042 -0.000015532 -0.000202420 16 1 0.000753431 -0.000021793 -0.000295257 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324516 RMS 0.003331261 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 = 0.002320934 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87374 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546325 1.482180 0.589365 2 6 0 -1.244168 0.732650 -0.273062 3 6 0 -1.244505 -0.732107 -0.273132 4 6 0 -0.546990 -1.482040 0.589210 5 1 0 -0.024661 1.077044 1.447278 6 1 0 -0.478106 2.557319 0.518062 7 1 0 -1.809197 1.195898 -1.085530 8 1 0 -1.809763 -1.195018 -1.085633 9 1 0 -0.025134 -1.077229 1.447158 10 1 0 -0.479259 -2.557203 0.517798 11 6 0 1.697394 0.664830 -0.332747 12 6 0 1.697218 -0.665472 -0.332515 13 1 0 1.364026 1.256485 -1.175211 14 1 0 2.064907 1.261143 0.490953 15 1 0 1.363715 -1.257332 -1.174782 16 1 0 2.064549 -1.261594 0.491403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338866 0.000000 3 C 2.476777 1.464756 0.000000 4 C 2.964220 2.476776 1.338865 0.000000 5 H 1.082720 2.136673 2.778643 2.749186 0.000000 6 H 1.079658 2.131231 3.468959 4.040573 1.805621 7 H 2.117091 1.092685 2.167042 3.401363 3.100614 8 H 3.401365 2.167042 1.092686 2.117091 3.842459 9 H 2.749186 2.778644 2.136673 1.082720 2.154274 10 H 4.040573 3.468959 2.131231 1.079658 3.778670 11 C 2.559810 2.942949 3.257262 3.239802 2.510753 12 C 3.239716 3.257304 2.943077 2.559850 3.028018 13 H 2.610385 2.809084 3.401864 3.776862 2.972894 14 H 2.622418 3.437005 3.938157 3.789026 2.305374 15 H 3.776956 3.402085 2.809208 2.610164 3.775195 16 H 3.788741 3.938150 3.437254 2.622652 3.278372 6 7 8 9 10 6 H 0.000000 7 H 2.489332 0.000000 8 H 4.292456 2.390917 0.000000 9 H 3.778670 3.842460 3.100614 0.000000 10 H 5.114522 4.292454 2.489333 1.805620 0.000000 11 C 3.006358 3.625589 4.040547 3.028190 3.980294 12 C 3.980188 4.040629 3.625814 2.510633 3.006448 13 H 2.820070 3.175068 4.011338 3.775289 4.561600 14 H 2.854422 4.183090 4.850920 3.278809 4.588384 15 H 4.561753 4.011693 3.175342 2.972526 2.819760 16 H 4.588017 4.850969 4.183512 2.305262 2.854866 11 12 13 14 15 11 C 0.000000 12 C 1.330302 0.000000 13 H 1.082098 2.124870 0.000000 14 H 1.081266 2.127237 1.807584 0.000000 15 H 2.124870 1.082099 2.513817 3.099849 0.000000 16 H 2.127236 1.081265 3.099848 2.522737 1.807584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050296 3.2382601 2.1509259 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6064796962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832051977898E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008352365 0.002630494 0.003341131 2 6 -0.001367008 0.000235586 0.000287966 3 6 -0.001366298 -0.000235096 0.000287200 4 6 -0.008353563 -0.002627244 0.003340829 5 1 -0.000365348 0.000330957 0.000101904 6 1 -0.001292168 0.000236199 0.000504772 7 1 -0.000077807 -0.000088632 -0.000074456 8 1 -0.000077539 0.000088689 -0.000074628 9 1 -0.000365566 -0.000330818 0.000101911 10 1 -0.001292274 -0.000235680 0.000504747 11 6 0.010124320 -0.000102446 -0.003695285 12 6 0.010124396 0.000098503 -0.003694990 13 1 0.000609397 0.000010851 -0.000191595 14 1 0.000721173 0.000015721 -0.000274000 15 1 0.000609252 -0.000011114 -0.000191473 16 1 0.000721398 -0.000015971 -0.000274033 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124396 RMS 0.002952926 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 = 0.002372750 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13506 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561345 1.486726 0.595366 2 6 0 -1.246818 0.733022 -0.272529 3 6 0 -1.247155 -0.732478 -0.272600 4 6 0 -0.562013 -1.486580 0.595209 5 1 0 -0.032705 1.083933 1.449781 6 1 0 -0.505509 2.562884 0.528618 7 1 0 -1.810978 1.194062 -1.087205 8 1 0 -1.811538 -1.193181 -1.087312 9 1 0 -0.033182 -1.084115 1.449661 10 1 0 -0.506663 -2.562757 0.528353 11 6 0 1.715757 0.664591 -0.339384 12 6 0 1.715582 -0.665239 -0.339152 13 1 0 1.377235 1.256772 -1.179336 14 1 0 2.080678 1.261457 0.484947 15 1 0 1.376921 -1.257624 -1.178905 16 1 0 2.080325 -1.261913 0.485397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338351 0.000000 3 C 2.479630 1.465500 0.000000 4 C 2.973306 2.479630 1.338351 0.000000 5 H 1.082464 2.136249 2.782235 2.760072 0.000000 6 H 1.079671 2.130675 3.471513 4.050406 1.805375 7 H 2.116194 1.092946 2.166342 3.402393 3.100110 8 H 3.402394 2.166342 1.092946 2.116194 3.845300 9 H 2.760073 2.782237 2.136250 1.082464 2.168048 10 H 4.050407 3.471513 2.130675 1.079671 3.791044 11 C 2.595161 2.964120 3.276447 3.269440 2.536548 12 C 3.269354 3.276490 2.964246 2.595201 3.052276 13 H 2.638283 2.825291 3.415656 3.799431 2.988320 14 H 2.653908 3.453295 3.952737 3.814142 2.329980 15 H 3.799522 3.415875 2.825410 2.638061 3.792087 16 H 3.813860 3.952733 3.453546 2.654144 3.301200 6 7 8 9 10 6 H 0.000000 7 H 2.487732 0.000000 8 H 4.292432 2.387243 0.000000 9 H 3.791045 3.845301 3.100110 0.000000 10 H 5.125642 4.292430 2.487732 1.805374 0.000000 11 C 3.048109 3.643821 4.056171 3.052449 4.013464 12 C 4.013359 4.056255 3.644042 2.536431 3.048198 13 H 2.857929 3.190160 4.022314 3.792184 4.588472 14 H 2.895511 4.197760 4.862776 3.301634 4.617449 15 H 4.588623 4.022670 3.190425 2.987952 2.857620 16 H 4.617085 4.862831 4.198182 2.329878 2.895954 11 12 13 14 15 11 C 0.000000 12 C 1.329830 0.000000 13 H 1.082033 2.124739 0.000000 14 H 1.081175 2.127109 1.806846 0.000000 15 H 2.124739 1.082033 2.514397 3.099911 0.000000 16 H 2.127108 1.081174 3.099910 2.523370 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854494 3.1840344 2.1247952 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2711312104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000335 0.000000 0.000045 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816348401265E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=6.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007321653 0.002137479 0.002881742 2 6 -0.001373160 0.000171564 0.000300294 3 6 -0.001372572 -0.000171054 0.000299691 4 6 -0.007322623 -0.002134635 0.002881461 5 1 -0.000360541 0.000285546 0.000114943 6 1 -0.001121506 0.000181487 0.000426200 7 1 -0.000074098 -0.000074499 -0.000062415 8 1 -0.000073879 0.000074550 -0.000062552 9 1 -0.000360731 -0.000285412 0.000114951 10 1 -0.001121576 -0.000181036 0.000426165 11 6 0.009008326 -0.000069213 -0.003233171 12 6 0.009008431 0.000065703 -0.003232888 13 1 0.000563269 0.000007525 -0.000176637 14 1 0.000679483 0.000011100 -0.000250617 15 1 0.000563164 -0.000007772 -0.000176531 16 1 0.000679667 -0.000011332 -0.000250634 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008431 RMS 0.002603502 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 = 0.002441129 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39637 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576245 1.490878 0.601237 2 6 0 -1.249842 0.733319 -0.271909 3 6 0 -1.250177 -0.732774 -0.271981 4 6 0 -0.576914 -1.490727 0.601080 5 1 0 -0.041681 1.090588 1.452840 6 1 0 -0.532279 2.567862 0.538673 7 1 0 -1.812888 1.192328 -1.088832 8 1 0 -1.813443 -1.191445 -1.088942 9 1 0 -0.042163 -1.090767 1.452721 10 1 0 -0.533436 -2.567724 0.538407 11 6 0 1.734279 0.664394 -0.345960 12 6 0 1.734104 -0.665050 -0.345727 13 1 0 1.391005 1.257012 -1.183601 14 1 0 2.097439 1.261697 0.478733 15 1 0 1.390689 -1.257870 -1.183167 16 1 0 2.097090 -1.262158 0.479182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337914 0.000000 3 C 2.482201 1.466093 0.000000 4 C 2.981604 2.482201 1.337913 0.000000 5 H 1.082228 2.135897 2.785700 2.770407 0.000000 6 H 1.079695 2.130138 3.473721 4.059314 1.805194 7 H 2.115361 1.093194 2.165619 3.403265 3.099616 8 H 3.403266 2.165619 1.093194 2.115361 3.848048 9 H 2.770408 2.785701 2.135897 1.082228 2.181356 10 H 4.059314 3.473720 2.130138 1.079695 3.802796 11 C 2.630357 2.985836 3.296139 3.298946 2.563466 12 C 3.298860 3.296183 2.985961 2.630397 3.077422 13 H 2.666536 2.842449 3.430181 3.822023 3.005180 14 H 2.686283 3.470870 3.968378 3.839657 2.356692 15 H 3.822113 3.430398 2.842563 2.666313 3.809918 16 H 3.839378 3.968378 3.471123 2.686522 3.325323 6 7 8 9 10 6 H 0.000000 7 H 2.486127 0.000000 8 H 4.292191 2.383773 0.000000 9 H 3.802797 3.848049 3.099616 0.000000 10 H 5.135586 4.292190 2.486127 1.805193 0.000000 11 C 3.089183 3.662372 4.072161 3.077595 4.046137 12 C 4.046032 4.072249 3.662588 2.563352 3.089271 13 H 2.895441 3.205947 4.033905 3.810017 4.614909 14 H 2.936848 4.213398 4.875501 3.325754 4.646453 15 H 4.615059 4.034263 3.206206 3.004812 2.895132 16 H 4.646093 4.875561 4.213820 2.356598 2.937291 11 12 13 14 15 11 C 0.000000 12 C 1.329444 0.000000 13 H 1.081977 2.124634 0.000000 14 H 1.081098 2.126993 1.806218 0.000000 15 H 2.124634 1.081978 2.514882 3.099940 0.000000 16 H 2.126992 1.081097 3.099939 2.523856 1.806218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674309 3.1301050 2.0988724 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9379084024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.802524463074E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.18D-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=2.33D-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 -0.006373739 0.001698692 0.002467795 2 6 -0.001375460 0.000125271 0.000304577 3 6 -0.001374980 -0.000124747 0.000304099 4 6 -0.006374506 -0.001696217 0.002467537 5 1 -0.000349994 0.000238486 0.000122220 6 1 -0.000955559 0.000135490 0.000354341 7 1 -0.000069297 -0.000061210 -0.000052974 8 1 -0.000069118 0.000061256 -0.000053082 9 1 -0.000350155 -0.000238356 0.000122229 10 1 -0.000955601 -0.000135107 0.000354301 11 6 0.007978846 -0.000045918 -0.002809856 12 6 0.007978975 0.000042804 -0.002809587 13 1 0.000513503 0.000005050 -0.000159373 14 1 0.000631755 0.000007536 -0.000226472 15 1 0.000513430 -0.000005279 -0.000159282 16 1 0.000631902 -0.000007749 -0.000226476 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978975 RMS 0.002283651 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 = 0.002496469 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 = 3.65769 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591009 1.494602 0.606976 2 6 0 -1.253298 0.733555 -0.271202 3 6 0 -1.253631 -0.733009 -0.271275 4 6 0 -0.591680 -1.494445 0.606819 5 1 0 -0.051594 1.096842 1.456432 6 1 0 -0.558120 2.572223 0.548170 7 1 0 -1.814926 1.190722 -1.090439 8 1 0 -1.815477 -1.189838 -1.090552 9 1 0 -0.052080 -1.097018 1.456313 10 1 0 -0.559278 -2.572075 0.547903 11 6 0 1.752989 0.664232 -0.352468 12 6 0 1.752814 -0.664895 -0.352234 13 1 0 1.405261 1.257213 -1.187950 14 1 0 2.115139 1.261872 0.472342 15 1 0 1.404943 -1.258079 -1.187514 16 1 0 2.114794 -1.262339 0.472791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337541 0.000000 3 C 2.484481 1.466564 0.000000 4 C 2.989046 2.484480 1.337540 0.000000 5 H 1.082014 2.135600 2.788946 2.779982 0.000000 6 H 1.079726 2.129635 3.475599 4.067229 1.805064 7 H 2.114600 1.093424 2.164907 3.403988 3.099146 8 H 3.403988 2.164907 1.093424 2.114600 3.850625 9 H 2.779983 2.788947 2.135600 1.082014 2.193860 10 H 4.067229 3.475599 2.129635 1.079726 3.813676 11 C 2.665403 3.008183 3.316420 3.328301 2.591484 12 C 3.328216 3.316464 3.008307 2.665443 3.103366 13 H 2.695034 2.860521 3.445430 3.844553 3.023392 14 H 2.719472 3.489748 3.985113 3.865518 2.385456 15 H 3.844642 3.445646 2.860631 2.694810 3.828524 16 H 3.865242 3.985117 3.490002 2.719713 3.350600 6 7 8 9 10 6 H 0.000000 7 H 2.484582 0.000000 8 H 4.291790 2.380559 0.000000 9 H 3.813676 3.850626 3.099146 0.000000 10 H 5.144298 4.291789 2.484583 1.805063 0.000000 11 C 3.129346 3.681278 4.088556 3.103540 4.078103 12 C 4.077999 4.088646 3.681491 2.591373 3.129433 13 H 2.932274 3.222349 4.046072 3.828625 4.640695 14 H 2.978101 4.229983 4.889095 3.351029 4.675186 15 H 4.640843 4.046431 3.222602 3.023024 2.931966 16 H 4.674828 4.889161 4.230405 2.385370 2.978542 11 12 13 14 15 11 C 0.000000 12 C 1.329127 0.000000 13 H 1.081930 2.124551 0.000000 14 H 1.081035 2.126884 1.805690 0.000000 15 H 2.124550 1.081930 2.515292 3.099943 0.000000 16 H 2.126883 1.081034 3.099942 2.524211 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510427 3.0764636 2.0731626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073072559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.790427324295E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=8.92D-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 -0.005509184 0.001313459 0.002098324 2 6 -0.001370834 0.000091633 0.000300549 3 6 -0.001370442 -0.000091099 0.000300169 4 6 -0.005509770 -0.001311321 0.002098091 5 1 -0.000334530 0.000192127 0.000124547 6 1 -0.000799990 0.000098085 0.000290649 7 1 -0.000064468 -0.000048893 -0.000045100 8 1 -0.000064326 0.000048934 -0.000045185 9 1 -0.000334661 -0.000192004 0.000124553 10 1 -0.000800014 -0.000097765 0.000290611 11 6 0.007035558 -0.000029653 -0.002425166 12 6 0.007035702 0.000026902 -0.002424909 13 1 0.000462707 0.000003223 -0.000141066 14 1 0.000580738 0.000004870 -0.000202542 15 1 0.000462659 -0.000003433 -0.000140988 16 1 0.000580856 -0.000005065 -0.000202538 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035702 RMS 0.001993295 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 = 0.002520794 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91900 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605614 1.497861 0.612577 2 6 0 -1.257240 0.733743 -0.270412 3 6 0 -1.257573 -0.733195 -0.270486 4 6 0 -0.606287 -1.497698 0.612419 5 1 0 -0.062423 1.102530 1.460517 6 1 0 -0.582776 2.575951 0.557084 7 1 0 -1.817117 1.189273 -1.092035 8 1 0 -1.817664 -1.188388 -1.092151 9 1 0 -0.062913 -1.102702 1.460398 10 1 0 -0.583936 -2.575793 0.556815 11 6 0 1.771907 0.664097 -0.358899 12 6 0 1.771732 -0.664767 -0.358665 13 1 0 1.419933 1.257384 -1.192332 14 1 0 2.133733 1.261990 0.465803 15 1 0 1.419614 -1.258256 -1.191893 16 1 0 2.133392 -1.262464 0.466252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 2.486455 1.466938 0.000000 4 C 2.995559 2.486455 1.337221 0.000000 5 H 1.081825 2.135347 2.791889 2.788592 0.000000 6 H 1.079760 2.129174 3.477164 4.074093 1.804974 7 H 2.113922 1.093634 2.164236 3.404569 3.098709 8 H 3.404569 2.164236 1.093634 2.113922 3.852958 9 H 2.788593 2.791890 2.135347 1.081825 2.205232 10 H 4.074093 3.477164 2.129174 1.079760 3.823443 11 C 2.700284 3.031239 3.337362 3.357472 2.620546 12 C 3.357387 3.337408 3.031360 2.700324 3.129998 13 H 2.723669 2.879478 3.461394 3.866933 3.042855 14 H 2.753398 3.509950 4.002979 3.891668 2.416192 15 H 3.867020 3.461609 2.879585 2.723444 3.847730 16 H 3.891395 4.002986 3.510206 2.753641 3.376886 6 7 8 9 10 6 H 0.000000 7 H 2.483156 0.000000 8 H 4.291290 2.377661 0.000000 9 H 3.823444 3.852959 3.098709 0.000000 10 H 5.151745 4.291290 2.483156 1.804973 0.000000 11 C 3.168398 3.700593 4.105407 3.130173 4.109186 12 C 4.109083 4.105501 3.700803 2.620439 3.168484 13 H 2.968151 3.239320 4.058802 3.847833 4.665646 14 H 3.018982 4.247512 4.903581 3.377313 4.703465 15 H 4.665794 4.059163 3.239567 3.042488 2.967843 16 H 4.703111 4.903651 4.247934 2.416113 3.019421 11 12 13 14 15 11 C 0.000000 12 C 1.328864 0.000000 13 H 1.081890 2.124484 0.000000 14 H 1.080985 2.126778 1.805254 0.000000 15 H 2.124484 1.081890 2.515641 3.099930 0.000000 16 H 2.126777 1.080984 3.099929 2.524454 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363569 3.0231210 2.0476778 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798540604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.779898520822E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.63D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004727752 0.000981379 0.001771557 2 6 -0.001356181 0.000067010 0.000288754 3 6 -0.001355870 -0.000066474 0.000288449 4 6 -0.004728181 -0.000979543 0.001771349 5 1 -0.000314704 0.000148477 0.000122436 6 1 -0.000658928 0.000068585 0.000235904 7 1 -0.000060388 -0.000037727 -0.000038028 8 1 -0.000060273 0.000037764 -0.000038096 9 1 -0.000314809 -0.000148360 0.000122443 10 1 -0.000658936 -0.000068323 0.000235866 11 6 0.006176619 -0.000018384 -0.002078311 12 6 0.006176776 0.000015961 -0.002078070 13 1 0.000412721 0.000001877 -0.000122648 14 1 0.000528561 0.000002931 -0.000179517 15 1 0.000412692 -0.000002068 -0.000122581 16 1 0.000528652 -0.000003107 -0.000179506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176776 RMS 0.001731864 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 = 0.002508142 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 = 4.18030 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620030 1.500621 0.618030 2 6 0 -1.261720 0.733891 -0.269545 3 6 0 -1.262052 -0.733342 -0.269620 4 6 0 -0.620703 -1.500453 0.617872 5 1 0 -0.074108 1.107503 1.465034 6 1 0 -0.606055 2.579041 0.565418 7 1 0 -1.819511 1.188012 -1.093609 8 1 0 -1.820054 -1.187125 -1.093727 9 1 0 -0.074602 -1.107670 1.464916 10 1 0 -0.607215 -2.578874 0.565147 11 6 0 1.791044 0.663983 -0.365239 12 6 0 1.790870 -0.664662 -0.365004 13 1 0 1.434959 1.257531 -1.196694 14 1 0 2.153179 1.262061 0.459142 15 1 0 1.434638 -1.258410 -1.196253 16 1 0 2.152842 -1.262541 0.459592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336949 0.000000 3 C 2.488113 1.467233 0.000000 4 C 3.001074 2.488113 1.336948 0.000000 5 H 1.081660 2.135128 2.794449 2.796048 0.000000 6 H 1.079793 2.128764 3.478434 4.079858 1.804911 7 H 2.113336 1.093818 2.163635 3.405019 3.098317 8 H 3.405019 2.163635 1.093818 2.113336 3.854985 9 H 2.796049 2.794450 2.135129 1.081660 2.215173 10 H 4.079858 3.478434 2.128764 1.079793 3.831889 11 C 2.734969 3.055063 3.359026 3.386416 2.650548 12 C 3.386332 3.359072 3.055184 2.735009 3.157175 13 H 2.752325 2.899290 3.478061 3.889070 3.063428 14 H 2.787982 3.531499 4.022006 3.918048 2.448779 15 H 3.889156 3.478275 2.899394 2.752101 3.867339 16 H 3.917778 4.022016 3.531756 2.788226 3.404017 6 7 8 9 10 6 H 0.000000 7 H 2.481896 0.000000 8 H 4.290754 2.375138 0.000000 9 H 3.831890 3.854985 3.098317 0.000000 10 H 5.157915 4.290753 2.481896 1.804910 0.000000 11 C 3.206190 3.720381 4.122781 3.157350 4.139250 12 C 4.139148 4.122877 3.720588 2.650443 3.206275 13 H 3.002860 3.256844 4.072107 3.867443 4.689623 14 H 3.059266 4.266004 4.918994 3.404441 4.731152 15 H 4.689770 4.072469 3.257086 3.063062 3.002552 16 H 4.730800 4.919068 4.266425 2.448707 3.059704 11 12 13 14 15 11 C 0.000000 12 C 1.328645 0.000000 13 H 1.081856 2.124431 0.000000 14 H 1.080946 2.126675 1.804898 0.000000 15 H 2.124431 1.081856 2.515941 3.099905 0.000000 16 H 2.126674 1.080945 3.099904 2.524602 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234387 2.9701127 2.0224354 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561173383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770778802630E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004028511 0.000702094 0.001485068 2 6 -0.001329014 0.000048809 0.000270541 3 6 -0.001328762 -0.000048276 0.000270293 4 6 -0.004028808 -0.000700527 0.001484884 5 1 -0.000291102 0.000109200 0.000116386 6 1 -0.000534972 0.000045964 0.000190172 7 1 -0.000057516 -0.000027910 -0.000031272 8 1 -0.000057426 0.000027944 -0.000031324 9 1 -0.000291182 -0.000109091 0.000116391 10 1 -0.000534971 -0.000045754 0.000190138 11 6 0.005399333 -0.000010644 -0.001768110 12 6 0.005399494 0.000008518 -0.001767885 13 1 0.000364795 0.000000877 -0.000104784 14 1 0.000476893 0.000001553 -0.000157894 15 1 0.000364782 -0.000001048 -0.000104727 16 1 0.000476966 -0.000001710 -0.000157879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399494 RMS 0.001498392 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 = 0.002463539 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44160 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634220 1.502859 0.623322 2 6 0 -1.266778 0.734008 -0.268612 3 6 0 -1.267109 -0.733456 -0.268688 4 6 0 -0.634894 -1.502686 0.623162 5 1 0 -0.086543 1.111639 1.469893 6 1 0 -0.627836 2.581501 0.573205 7 1 0 -1.822188 1.186963 -1.095129 8 1 0 -1.822727 -1.186075 -1.095250 9 1 0 -0.087040 -1.111802 1.469774 10 1 0 -0.628996 -2.581325 0.572934 11 6 0 1.810402 0.663888 -0.371470 12 6 0 1.810229 -0.664574 -0.371234 13 1 0 1.450270 1.257657 -1.200984 14 1 0 2.173439 1.262093 0.452385 15 1 0 1.449949 -1.258544 -1.200541 16 1 0 2.173104 -1.262580 0.452836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336716 0.000000 3 C 2.489445 1.467464 0.000000 4 C 3.005545 2.489445 1.336715 0.000000 5 H 1.081520 2.134938 2.796565 2.802202 0.000000 6 H 1.079825 2.128412 3.479425 4.084499 1.804866 7 H 2.112849 1.093974 2.163129 3.405349 3.097979 8 H 3.405349 2.163128 1.093974 2.112849 3.856654 9 H 2.802203 2.796566 2.134938 1.081520 2.223441 10 H 4.084499 3.479425 2.128412 1.079825 3.838851 11 C 2.769415 3.079697 3.381451 3.415085 2.681324 12 C 3.415002 3.381499 3.079816 2.769455 3.184718 13 H 2.780884 2.919910 3.495405 3.910871 3.084915 14 H 2.823142 3.554406 4.042219 3.944604 2.483038 15 H 3.910956 3.495620 2.920012 2.780660 3.887132 16 H 3.944336 4.042232 3.554664 2.823387 3.431811 6 7 8 9 10 6 H 0.000000 7 H 2.480838 0.000000 8 H 4.290237 2.373037 0.000000 9 H 3.838852 3.856655 3.097979 0.000000 10 H 5.162827 4.290237 2.480838 1.804865 0.000000 11 C 3.242631 3.740722 4.140754 3.184893 4.168210 12 C 4.168109 4.140853 3.740926 2.681222 3.242716 13 H 3.036254 3.274932 4.086014 3.887237 4.712528 14 H 3.098802 4.285496 4.935386 3.432233 4.758155 15 H 4.712676 4.086379 3.275171 3.084550 3.035947 16 H 4.757806 4.935465 4.285917 2.482972 3.099238 11 12 13 14 15 11 C 0.000000 12 C 1.328462 0.000000 13 H 1.081828 2.124389 0.000000 14 H 1.080917 2.126574 1.804612 0.000000 15 H 2.124389 1.081828 2.516201 3.099873 0.000000 16 H 2.126573 1.080917 3.099872 2.524674 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123325 2.9175005 1.9974557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6366767905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.762912421350E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003409603 0.000474768 0.001235808 2 6 -0.001287979 0.000035246 0.000247988 3 6 -0.001287779 -0.000034721 0.000247789 4 6 -0.003409789 -0.000473441 0.001235647 5 1 -0.000264504 0.000075556 0.000107039 6 1 -0.000429256 0.000029074 0.000152878 7 1 -0.000055988 -0.000019604 -0.000024632 8 1 -0.000055917 0.000019637 -0.000024674 9 1 -0.000264563 -0.000075456 0.000107043 10 1 -0.000429249 -0.000028906 0.000152849 11 6 0.004700422 -0.000005366 -0.001493076 12 6 0.004700578 0.000003507 -0.001492868 13 1 0.000319725 0.000000116 -0.000087903 14 1 0.000427061 0.000000586 -0.000138026 15 1 0.000319722 -0.000000268 -0.000087855 16 1 0.000427118 -0.000000725 -0.000138007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700578 RMS 0.001291542 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 = 0.002400417 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70290 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648149 1.504569 0.628433 2 6 0 -1.272440 0.734099 -0.267622 3 6 0 -1.272770 -0.733545 -0.267699 4 6 0 -0.648824 -1.504390 0.628273 5 1 0 -0.099570 1.114866 1.474972 6 1 0 -0.648079 2.583357 0.580499 7 1 0 -1.825251 1.186140 -1.096544 8 1 0 -1.825787 -1.185250 -1.096667 9 1 0 -0.100069 -1.115023 1.474853 10 1 0 -0.649239 -2.583173 0.580226 11 6 0 1.829975 0.663807 -0.377568 12 6 0 1.829802 -0.664501 -0.377332 13 1 0 1.465793 1.257767 -1.205146 14 1 0 2.194478 1.262095 0.445554 15 1 0 1.465472 -1.258661 -1.204700 16 1 0 2.194146 -1.262589 0.446005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 2.490453 1.467644 0.000000 4 C 3.008959 2.490453 1.336517 0.000000 5 H 1.081404 2.134769 2.798200 2.806969 0.000000 6 H 1.079852 2.128119 3.480160 4.088026 1.804830 7 H 2.112466 1.094099 2.162731 3.405572 3.097700 8 H 3.405573 2.162731 1.094099 2.112466 3.857937 9 H 2.806970 2.798200 2.134770 1.081404 2.229889 10 H 4.088026 3.480160 2.128119 1.079852 3.844242 11 C 2.803572 3.105158 3.404657 3.443434 2.712656 12 C 3.443352 3.404706 3.105276 2.803612 3.212421 13 H 2.809213 2.941275 3.513383 3.932244 3.107059 14 H 2.858805 3.578676 4.063633 3.971296 2.518736 15 H 3.932329 3.513598 2.941375 2.808990 3.906869 16 H 3.971031 4.063649 3.578935 2.859051 3.460086 6 7 8 9 10 6 H 0.000000 7 H 2.480004 0.000000 8 H 4.289787 2.371389 0.000000 9 H 3.844243 3.857938 3.097701 0.000000 10 H 5.166529 4.289787 2.480004 1.804829 0.000000 11 C 3.277699 3.761706 4.159412 3.212596 4.196040 12 C 4.195940 4.159513 3.761908 2.712556 3.277783 13 H 3.068253 3.293615 4.100561 3.906975 4.734314 14 H 3.137527 4.306049 4.952824 3.460505 4.784448 15 H 4.734462 4.100927 3.293850 3.106696 3.067946 16 H 4.784102 4.952907 4.306470 2.518676 3.137961 11 12 13 14 15 11 C 0.000000 12 C 1.328309 0.000000 13 H 1.081804 2.124357 0.000000 14 H 1.080898 2.126476 1.804386 0.000000 15 H 2.124357 1.081805 2.516428 3.099838 0.000000 16 H 2.126475 1.080898 3.099837 2.524684 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030450 2.8653697 1.9727551 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3220562126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.756150871652E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002867972 0.000297518 0.001020248 2 6 -0.001233184 0.000025075 0.000223585 3 6 -0.001233022 -0.000024567 0.000223424 4 6 -0.002868073 -0.000296399 0.001020109 5 1 -0.000235916 0.000048306 0.000095253 6 1 -0.000341551 0.000016824 0.000122911 7 1 -0.000055643 -0.000012903 -0.000018148 8 1 -0.000055589 0.000012934 -0.000018180 9 1 -0.000235957 -0.000048217 0.000095256 10 1 -0.000341540 -0.000016691 0.000122886 11 6 0.004076105 -0.000001764 -0.001251411 12 6 0.004076250 0.000000143 -0.001251217 13 1 0.000277945 -0.000000492 -0.000072238 14 1 0.000380077 -0.000000101 -0.000120151 15 1 0.000277949 0.000000358 -0.000072196 16 1 0.000380121 -0.000000022 -0.000120132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076250 RMS 0.001109630 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 = 0.002334553 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96420 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661786 1.505769 0.633341 2 6 0 -1.278719 0.734170 -0.266579 3 6 0 -1.279048 -0.733613 -0.266657 4 6 0 -0.662461 -1.505584 0.633181 5 1 0 -0.112991 1.117170 1.480129 6 1 0 -0.666827 2.584653 0.587351 7 1 0 -1.828824 1.185544 -1.097786 8 1 0 -1.829358 -1.184652 -1.097911 9 1 0 -0.113492 -1.117323 1.480010 10 1 0 -0.667986 -2.584461 0.587076 11 6 0 1.849746 0.663739 -0.383511 12 6 0 1.849574 -0.664440 -0.383273 13 1 0 1.481440 1.257862 -1.209119 14 1 0 2.216277 1.262073 0.438662 15 1 0 1.481119 -1.258764 -1.208670 16 1 0 2.215948 -1.262574 0.439115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 2.491152 1.467783 0.000000 4 C 3.011353 2.491152 1.336349 0.000000 5 H 1.081311 2.134620 2.799348 2.810352 0.000000 6 H 1.079875 2.127885 3.480665 4.090496 1.804796 7 H 2.112185 1.094193 2.162450 3.405704 3.097484 8 H 3.405704 2.162450 1.094194 2.112185 3.858833 9 H 2.810353 2.799349 2.134620 1.081311 2.234494 10 H 4.090496 3.480665 2.127885 1.079875 3.848069 11 C 2.837392 3.131442 3.428644 3.471427 2.744283 12 C 3.471346 3.428694 3.131559 2.837433 3.240071 13 H 2.837170 2.963294 3.531926 3.953102 3.129546 14 H 2.894915 3.604309 4.086262 3.998112 2.555609 15 H 3.953187 3.532142 2.963393 2.836948 3.926307 16 H 3.997849 4.086280 3.604569 2.895161 3.488675 6 7 8 9 10 6 H 0.000000 7 H 2.479402 0.000000 8 H 4.289434 2.370195 0.000000 9 H 3.848070 3.858833 3.097484 0.000000 10 H 5.169114 4.289434 2.479402 1.804796 0.000000 11 C 3.311438 3.783431 4.178842 3.240246 4.222773 12 C 4.222675 4.178946 3.783632 2.744186 3.311520 13 H 3.098826 3.312926 4.115777 3.926414 4.754976 14 H 3.175470 4.327745 4.971386 3.489091 4.810075 15 H 4.755125 4.116146 3.313158 3.129184 3.098521 16 H 4.809732 4.971472 4.328166 2.555553 3.175902 11 12 13 14 15 11 C 0.000000 12 C 1.328179 0.000000 13 H 1.081786 2.124333 0.000000 14 H 1.080887 2.126382 1.804213 0.000000 15 H 2.124333 1.081786 2.516626 3.099803 0.000000 16 H 2.126381 1.080886 3.099802 2.524647 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955306 2.8138217 1.9483406 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0126392641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.750355876349E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399189 0.000166887 0.000834610 2 6 -0.001166195 0.000017426 0.000199769 3 6 -0.001166067 -0.000016940 0.000199638 4 6 -0.002399224 -0.000165950 0.000834489 5 1 -0.000206492 0.000027652 0.000082039 6 1 -0.000270510 0.000008285 0.000098866 7 1 -0.000056119 -0.000007794 -0.000012005 8 1 -0.000056077 0.000007825 -0.000012030 9 1 -0.000206519 -0.000027574 0.000082040 10 1 -0.000270497 -0.000008180 0.000098843 11 6 0.003522073 0.000000748 -0.001040968 12 6 0.003522210 -0.000002156 -0.001040791 13 1 0.000239626 -0.000001019 -0.000057856 14 1 0.000336655 -0.000000622 -0.000104422 15 1 0.000239635 0.000000901 -0.000057822 16 1 0.000336690 0.000000512 -0.000104402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522210 RMS 0.000950676 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 = 0.002279424 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22550 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675103 1.506507 0.638014 2 6 0 -1.285613 0.734225 -0.265482 3 6 0 -1.285942 -0.733665 -0.265560 4 6 0 -0.675779 -1.506317 0.637853 5 1 0 -0.126583 1.118613 1.485210 6 1 0 -0.684183 2.585456 0.593796 7 1 0 -1.833039 1.185159 -1.098781 8 1 0 -1.833569 -1.184265 -1.098907 9 1 0 -0.127086 -1.118761 1.485092 10 1 0 -0.685341 -2.585258 0.593520 11 6 0 1.869700 0.663680 -0.389271 12 6 0 1.869529 -0.664389 -0.389032 13 1 0 1.497105 1.257945 -1.212831 14 1 0 2.238838 1.262035 0.431714 15 1 0 1.496784 -1.258854 -1.212381 16 1 0 2.238512 -1.262543 0.432168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 2.491574 1.467890 0.000000 4 C 3.012824 2.491574 1.336206 0.000000 5 H 1.081239 2.134486 2.800044 2.812452 0.000000 6 H 1.079894 2.127706 3.480973 4.092019 1.804762 7 H 2.111998 1.094259 2.162281 3.405759 3.097326 8 H 3.405759 2.162281 1.094259 2.111998 3.859367 9 H 2.812453 2.800045 2.134486 1.081239 2.237374 10 H 4.092019 3.480973 2.127706 1.079894 3.850452 11 C 2.870835 3.158528 3.453397 3.499047 2.775930 12 C 3.498966 3.453448 3.158645 2.870875 3.267467 13 H 2.864594 2.985845 3.550941 3.973361 3.152016 14 H 2.931447 3.631311 4.110119 4.025078 2.593384 15 H 3.973447 3.551157 2.985943 2.864373 3.945208 16 H 4.024818 4.110140 3.631571 2.931693 3.517453 6 7 8 9 10 6 H 0.000000 7 H 2.479016 0.000000 8 H 4.289188 2.369424 0.000000 9 H 3.850453 3.859368 3.097326 0.000000 10 H 5.170714 4.289188 2.479016 1.804762 0.000000 11 C 3.343944 3.805997 4.199129 3.267641 4.248495 12 C 4.248398 4.199235 3.806196 2.775835 3.344025 13 H 3.127972 3.332891 4.131677 3.945315 4.774535 14 H 3.212751 4.350690 4.991161 3.517867 4.835149 15 H 4.774685 4.132049 3.333121 3.151656 3.127666 16 H 4.834808 4.991250 4.351111 2.593333 3.213180 11 12 13 14 15 11 C 0.000000 12 C 1.328069 0.000000 13 H 1.081772 2.124315 0.000000 14 H 1.080883 2.126293 1.804082 0.000000 15 H 2.124315 1.081772 2.516799 3.099769 0.000000 16 H 2.126292 1.080882 3.099769 2.524578 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896832 2.7629645 1.9242043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086005450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.745401361934E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001997487 0.000077600 0.000675187 2 6 -0.001089760 0.000011678 0.000178416 3 6 -0.001089659 -0.000011219 0.000178312 4 6 -0.001997474 -0.000076819 0.000675080 5 1 -0.000177392 0.000013227 0.000068412 6 1 -0.000214033 0.000002697 0.000079326 7 1 -0.000056964 -0.000004163 -0.000006433 8 1 -0.000056933 0.000004193 -0.000006453 9 1 -0.000177409 -0.000013160 0.000068412 10 1 -0.000214019 -0.000002615 0.000079307 11 6 0.003033489 0.000002597 -0.000859281 12 6 0.003033613 -0.000003818 -0.000859120 13 1 0.000204764 -0.000001530 -0.000044693 14 1 0.000297230 -0.000001078 -0.000090915 15 1 0.000204776 0.000001428 -0.000044663 16 1 0.000297257 0.000000981 -0.000090895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033613 RMS 0.000812508 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 = 0.002247634 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48680 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688081 1.506858 0.642415 2 6 0 -1.293112 0.734268 -0.264318 3 6 0 -1.293440 -0.733705 -0.264397 4 6 0 -0.688756 -1.506664 0.642254 5 1 0 -0.140116 1.119321 1.490063 6 1 0 -0.700297 2.585857 0.599838 7 1 0 -1.838024 1.184955 -1.099450 8 1 0 -1.838553 -1.184058 -1.099578 9 1 0 -0.140620 -1.119463 1.489945 10 1 0 -0.701454 -2.585652 0.599560 11 6 0 1.889816 0.663628 -0.394822 12 6 0 1.889646 -0.664346 -0.394582 13 1 0 1.512655 1.258016 -1.216201 14 1 0 2.262196 1.261985 0.424698 15 1 0 1.512335 -1.258933 -1.215748 16 1 0 2.261873 -1.262501 0.425154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 2.491765 1.467972 0.000000 4 C 3.013522 2.491765 1.336085 0.000000 5 H 1.081184 2.134366 2.800356 2.813465 0.000000 6 H 1.079907 2.127575 3.481122 4.092757 1.804725 7 H 2.111891 1.094300 2.162207 3.405754 3.097221 8 H 3.405754 2.162207 1.094300 2.111891 3.859597 9 H 2.813465 2.800356 2.134366 1.081184 2.238785 10 H 4.092757 3.481122 2.127575 1.079907 3.851613 11 C 2.903869 3.186386 3.478890 3.526291 2.807325 12 C 3.526212 3.478942 3.186502 2.903909 3.294433 13 H 2.891300 3.008774 3.570302 3.992934 3.174075 14 H 2.968418 3.659706 4.135236 4.052267 2.631817 15 H 3.993020 3.570519 3.008872 2.891080 3.963345 16 H 4.052010 4.135260 3.659967 2.968663 3.546358 6 7 8 9 10 6 H 0.000000 7 H 2.478816 0.000000 8 H 4.289044 2.369013 0.000000 9 H 3.851614 3.859597 3.097221 0.000000 10 H 5.171509 4.289044 2.478816 1.804724 0.000000 11 C 3.375351 3.829501 4.220351 3.294607 4.273324 12 C 4.273230 4.220459 3.829698 2.807232 3.375431 13 H 3.155680 3.353509 4.148243 3.963452 4.793021 14 H 3.249566 4.375016 5.012254 3.546769 4.859847 15 H 4.793173 4.148617 3.353737 3.173718 3.155374 16 H 4.859508 5.012346 4.375437 2.631769 3.249993 11 12 13 14 15 11 C 0.000000 12 C 1.327974 0.000000 13 H 1.081763 2.124301 0.000000 14 H 1.080884 2.126209 1.803989 0.000000 15 H 2.124301 1.081763 2.516949 3.099739 0.000000 16 H 2.126208 1.080884 3.099738 2.524486 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853417 2.7129037 1.9003228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098870737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.741174292551E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656082 0.000022676 0.000538669 2 6 -0.001007309 0.000007334 0.000160472 3 6 -0.001007226 -0.000006906 0.000160386 4 6 -0.001656043 -0.000022026 0.000538577 5 1 -0.000149613 0.000004184 0.000055232 6 1 -0.000169679 -0.000000575 0.000063118 7 1 -0.000057763 -0.000001799 -0.000001610 8 1 -0.000057741 0.000001828 -0.000001624 9 1 -0.000149621 -0.000004128 0.000055231 10 1 -0.000169665 0.000000640 0.000063103 11 6 0.002605106 0.000004119 -0.000703631 12 6 0.002605217 -0.000005175 -0.000703485 13 1 0.000173242 -0.000002100 -0.000032573 14 1 0.000261950 -0.000001565 -0.000079668 15 1 0.000173255 0.000002013 -0.000032547 16 1 0.000261971 0.000001480 -0.000079650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605217 RMS 0.000692911 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 = 0.002261244 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74810 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700704 1.506920 0.646500 2 6 0 -1.301201 0.734301 -0.263068 3 6 0 -1.301529 -0.733735 -0.263148 4 6 0 -0.701378 -1.506721 0.646337 5 1 0 -0.153366 1.119471 1.494541 6 1 0 -0.715332 2.585957 0.605442 7 1 0 -1.843906 1.184889 -1.099718 8 1 0 -1.844432 -1.183989 -1.099848 9 1 0 -0.153870 -1.119609 1.494423 10 1 0 -0.716488 -2.585747 0.605162 11 6 0 1.910078 0.663584 -0.400138 12 6 0 1.909909 -0.664310 -0.399897 13 1 0 1.527927 1.258076 -1.219124 14 1 0 2.286427 1.261928 0.417585 15 1 0 1.527608 -1.259002 -1.218669 16 1 0 2.286106 -1.262452 0.418043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 2.491783 1.468036 0.000000 4 C 3.013641 2.491783 1.335983 0.000000 5 H 1.081143 2.134262 2.800379 2.813655 0.000000 6 H 1.079917 2.127483 3.481153 4.092906 1.804684 7 H 2.111846 1.094322 2.162207 3.405707 3.097158 8 H 3.405707 2.162207 1.094322 2.111845 3.859598 9 H 2.813655 2.800379 2.134262 1.081143 2.239080 10 H 4.092906 3.481153 2.127483 1.079917 3.851849 11 C 2.936469 3.214981 3.505094 3.553173 2.838211 12 C 3.553095 3.505148 3.215097 2.936508 3.320824 13 H 2.917065 3.031888 3.589849 4.011714 3.195299 14 H 3.005890 3.689547 4.161670 4.079795 2.670715 15 H 4.011801 3.590068 3.031986 2.916846 3.980492 16 H 4.079540 4.161695 3.689808 3.006135 3.575393 6 7 8 9 10 6 H 0.000000 7 H 2.478758 0.000000 8 H 4.288983 2.368878 0.000000 9 H 3.851850 3.859598 3.097158 0.000000 10 H 5.171704 4.288983 2.478758 1.804684 0.000000 11 C 3.405802 3.854033 4.242579 3.320997 4.297398 12 C 4.297305 4.242689 3.854229 2.838120 3.405881 13 H 3.181905 3.374740 4.165419 3.980599 4.810446 14 H 3.286169 4.400886 5.034791 3.575801 4.884392 15 H 4.810600 4.165796 3.374967 3.194944 3.181600 16 H 4.884056 5.034886 4.401306 2.670671 3.286593 11 12 13 14 15 11 C 0.000000 12 C 1.327894 0.000000 13 H 1.081758 2.124291 0.000000 14 H 1.080891 2.126131 1.803928 0.000000 15 H 2.124291 1.081758 2.517078 3.099713 0.000000 16 H 2.126130 1.080890 3.099712 2.524380 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823093 2.6637369 1.8766623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162784967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.737574449096E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.67D-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 -0.001367675 -0.000006010 0.000422287 2 6 -0.000922406 0.000004039 0.000145913 3 6 -0.000922341 -0.000003644 0.000145846 4 6 -0.001367621 0.000006550 0.000422206 5 1 -0.000123898 -0.000000653 0.000043094 6 1 -0.000135020 -0.000002118 0.000049442 7 1 -0.000058217 -0.000000429 0.000002380 8 1 -0.000058200 0.000000458 0.000002368 9 1 -0.000123902 0.000000699 0.000043093 10 1 -0.000135007 0.000002169 0.000049428 11 6 0.002231406 0.000005593 -0.000571164 12 6 0.002231504 -0.000006504 -0.000571033 13 1 0.000144922 -0.000002819 -0.000021227 14 1 0.000230751 -0.000002197 -0.000070722 15 1 0.000144936 0.000002745 -0.000021205 16 1 0.000230768 0.000002121 -0.000070706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231504 RMS 0.000589754 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 = 0.002393699 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00940 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712954 1.506794 0.650218 2 6 0 -1.309866 0.734327 -0.261708 3 6 0 -1.310193 -0.733757 -0.261788 4 6 0 -0.713628 -1.506590 0.650055 5 1 0 -0.166120 1.119262 1.498509 6 1 0 -0.729444 2.585864 0.610547 7 1 0 -1.850801 1.184914 -1.099516 8 1 0 -1.851326 -1.184011 -1.099647 9 1 0 -0.166624 -1.119394 1.498390 10 1 0 -0.730598 -2.585648 0.610266 11 6 0 1.930467 0.663545 -0.405187 12 6 0 1.930298 -0.664279 -0.404945 13 1 0 1.542710 1.258126 -1.221472 14 1 0 2.311655 1.261868 0.410320 15 1 0 1.542393 -1.259060 -1.221014 16 1 0 2.311336 -1.262401 0.410780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 2.491690 1.468084 0.000000 4 C 3.013384 2.491690 1.335896 0.000000 5 H 1.081113 2.134172 2.800219 2.813314 0.000000 6 H 1.079925 2.127418 3.481109 4.092675 1.804642 7 H 2.111841 1.094332 2.162254 3.405635 3.097127 8 H 3.405636 2.162254 1.094332 2.111841 3.859456 9 H 2.813314 2.800219 2.134172 1.081113 2.238656 10 H 4.092675 3.481109 2.127418 1.079925 3.851489 11 C 2.968606 3.244279 3.531981 3.579701 2.868346 12 C 3.579624 3.532036 3.244395 2.968646 3.346509 13 H 2.941612 3.054947 3.609383 4.029557 3.215226 14 H 3.043977 3.720932 4.189514 4.107818 2.709955 15 H 4.029646 3.609604 3.055045 2.941394 3.996402 16 H 4.107566 4.189542 3.721193 3.044222 3.604616 6 7 8 9 10 6 H 0.000000 7 H 2.478794 0.000000 8 H 4.288979 2.368925 0.000000 9 H 3.851489 3.859456 3.097127 0.000000 10 H 5.171512 4.288979 2.478794 1.804642 0.000000 11 C 3.435426 3.879678 4.265875 3.346680 4.320841 12 C 4.320750 4.265988 3.879873 2.868257 3.435503 13 H 3.206535 3.396491 4.183104 3.996508 4.826779 14 H 3.322850 4.428495 5.058926 3.605021 4.909039 15 H 4.826934 4.183483 3.396718 3.214872 3.206230 16 H 4.908705 5.059024 4.428915 2.709914 3.323273 11 12 13 14 15 11 C 0.000000 12 C 1.327824 0.000000 13 H 1.081759 2.124284 0.000000 14 H 1.080902 2.126061 1.803895 0.000000 15 H 2.124284 1.081759 2.517186 3.099692 0.000000 16 H 2.126060 1.080901 3.099692 2.524269 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803863 2.6155531 1.8531888 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275226696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.734513453078E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125014 -0.000016822 0.000323779 2 6 -0.000838293 0.000001552 0.000134005 3 6 -0.000838241 -0.000001192 0.000133951 4 6 -0.001124954 0.000017268 0.000323706 5 1 -0.000100707 -0.000002578 0.000032302 6 1 -0.000107885 -0.000002491 0.000037851 7 1 -0.000058161 0.000000237 0.000005558 8 1 -0.000058148 -0.000000209 0.000005548 9 1 -0.000100708 0.000002616 0.000032300 10 1 -0.000107873 0.000002532 0.000037839 11 6 0.001906882 0.000007300 -0.000459037 12 6 0.001906969 -0.000008084 -0.000458920 13 1 0.000119684 -0.000003817 -0.000010280 14 1 0.000203370 -0.000003118 -0.000064177 15 1 0.000119697 0.000003756 -0.000010262 16 1 0.000203383 0.000003049 -0.000064162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906969 RMS 0.000501084 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828706 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27070 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724808 1.506575 0.653518 2 6 0 -1.319095 0.734348 -0.260215 3 6 0 -1.319422 -0.733774 -0.260296 4 6 0 -0.725482 -1.506366 0.653354 5 1 0 -0.178174 1.118875 1.501835 6 1 0 -0.742757 2.585672 0.615081 7 1 0 -1.858822 1.184986 -1.098777 8 1 0 -1.859346 -1.184079 -1.098910 9 1 0 -0.178679 -1.119003 1.501716 10 1 0 -0.743910 -2.585451 0.614798 11 6 0 1.950958 0.663511 -0.409938 12 6 0 1.950791 -0.664253 -0.409694 13 1 0 1.556741 1.258166 -1.223078 14 1 0 2.338056 1.261808 0.402821 15 1 0 1.556425 -1.259107 -1.222617 16 1 0 2.337739 -1.262350 0.403283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 2.491542 1.468121 0.000000 4 C 3.012941 2.491542 1.335821 0.000000 5 H 1.081093 2.134099 2.799974 2.812713 0.000000 6 H 1.079931 2.127372 3.481027 4.092254 1.804600 7 H 2.111858 1.094334 2.162324 3.405554 3.097116 8 H 3.405554 2.162324 1.094334 2.111858 3.859250 9 H 2.812713 2.799974 2.134099 1.081093 2.237877 10 H 4.092253 3.481027 2.127372 1.079931 3.850833 11 C 3.000237 3.274246 3.559520 3.605868 2.897488 12 C 3.605793 3.559576 3.274361 3.000276 3.371347 13 H 2.964588 3.077649 3.628648 4.046254 3.233339 14 H 3.082839 3.754009 4.218912 4.136522 2.749487 15 H 4.046344 3.628870 3.077747 2.964372 4.010769 16 H 4.136273 4.218942 3.754272 3.083083 3.634125 6 7 8 9 10 6 H 0.000000 7 H 2.478878 0.000000 8 H 4.289005 2.369066 0.000000 9 H 3.850834 3.859250 3.097116 0.000000 10 H 5.171123 4.289005 2.478878 1.804599 0.000000 11 C 3.464313 3.906516 4.290302 3.371517 4.343748 12 C 4.343659 4.290416 3.906710 2.897400 3.464390 13 H 3.229363 3.418608 4.201146 4.010874 4.841918 14 H 3.359922 4.458081 5.084855 3.634527 4.934050 15 H 4.842075 4.201528 3.418833 3.232987 3.229059 16 H 4.933719 5.084955 4.458501 2.749448 3.360342 11 12 13 14 15 11 C 0.000000 12 C 1.327764 0.000000 13 H 1.081766 2.124279 0.000000 14 H 1.080917 2.125998 1.803888 0.000000 15 H 2.124279 1.081767 2.517273 3.099679 0.000000 16 H 2.125997 1.080917 3.099678 2.524158 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794080 2.5684368 1.8298808 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5435192439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.731913435010E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921350 -0.000017319 0.000241168 2 6 -0.000757586 -0.000000268 0.000123761 3 6 -0.000757541 0.000000595 0.000123715 4 6 -0.000921292 0.000017688 0.000241104 5 1 -0.000080252 -0.000002791 0.000022905 6 1 -0.000086482 -0.000002202 0.000028133 7 1 -0.000057543 0.000000463 0.000008035 8 1 -0.000057535 -0.000000436 0.000008029 9 1 -0.000080250 0.000002821 0.000022903 10 1 -0.000086472 0.000002235 0.000028123 11 6 0.001626250 0.000009589 -0.000364532 12 6 0.001626329 -0.000010264 -0.000364428 13 1 0.000097473 -0.000005292 0.000000794 14 1 0.000179376 -0.000004538 -0.000060265 15 1 0.000097487 0.000005243 0.000000809 16 1 0.000179388 0.000004476 -0.000060254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626329 RMS 0.000425159 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 = 0.003978565 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53199 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736232 1.506333 0.656345 2 6 0 -1.328885 0.734364 -0.258572 3 6 0 -1.329211 -0.733786 -0.258654 4 6 0 -0.736904 -1.506120 0.656180 5 1 0 -0.189330 1.118451 1.504388 6 1 0 -0.755354 2.585454 0.618977 7 1 0 -1.868080 1.185072 -1.097440 8 1 0 -1.868603 -1.184161 -1.097573 9 1 0 -0.189834 -1.118575 1.504269 10 1 0 -0.756506 -2.585228 0.618693 11 6 0 1.971520 0.663480 -0.414348 12 6 0 1.971353 -0.664232 -0.414103 13 1 0 1.569677 1.258194 -1.223724 14 1 0 2.365868 1.261750 0.394966 15 1 0 1.569363 -1.259143 -1.223261 16 1 0 2.365553 -1.262301 0.395430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 2.491381 1.468150 0.000000 4 C 3.012453 2.491381 1.335757 0.000000 5 H 1.081079 2.134043 2.799719 2.812057 0.000000 6 H 1.079937 2.127337 3.480934 4.091784 1.804559 7 H 2.111883 1.094334 2.162396 3.405474 3.097120 8 H 3.405474 2.162396 1.094334 2.111883 3.859039 9 H 2.812057 2.799720 2.134043 1.081079 2.237026 10 H 4.091784 3.480934 2.127337 1.079937 3.850115 11 C 3.031287 3.304839 3.587675 3.631633 2.925375 12 C 3.631560 3.587733 3.304955 3.031327 3.395161 13 H 2.985540 3.099609 3.647314 4.061501 3.249035 14 H 3.122685 3.788990 4.250058 4.166117 2.789335 15 H 4.061594 3.647538 3.099709 2.985325 4.023186 16 H 4.165871 4.250090 3.789253 3.122928 3.664041 6 7 8 9 10 6 H 0.000000 7 H 2.478975 0.000000 8 H 4.289040 2.369233 0.000000 9 H 3.850115 3.859040 3.097120 0.000000 10 H 5.170682 4.289040 2.478975 1.804559 0.000000 11 C 3.492504 3.934615 4.315914 3.395329 4.366166 12 C 4.366079 4.316031 3.934809 2.925288 3.492579 13 H 3.250067 3.440853 4.219334 4.023289 4.855669 14 H 3.397705 4.489930 5.112817 3.664439 4.959689 15 H 4.855829 4.219719 3.441079 3.248684 3.249763 16 H 4.959361 5.112920 4.490350 2.789298 3.398122 11 12 13 14 15 11 C 0.000000 12 C 1.327712 0.000000 13 H 1.081782 2.124277 0.000000 14 H 1.080937 2.125944 1.803909 0.000000 15 H 2.124277 1.081782 2.517337 3.099674 0.000000 16 H 2.125944 1.080937 3.099674 2.524052 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792772 2.5224773 1.8067416 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2645029606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705667536E-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=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750766 -0.000013387 0.000172535 2 6 -0.000682116 -0.000001447 0.000114381 3 6 -0.000682082 0.000001742 0.000114347 4 6 -0.000750708 0.000013690 0.000172477 5 1 -0.000062571 -0.000002214 0.000014770 6 1 -0.000069421 -0.000001660 0.000020159 7 1 -0.000056384 0.000000448 0.000009999 8 1 -0.000056378 -0.000000422 0.000009993 9 1 -0.000062569 0.000002238 0.000014768 10 1 -0.000069411 0.000001687 0.000020150 11 6 0.001384612 0.000012959 -0.000285139 12 6 0.001384684 -0.000013538 -0.000285047 13 1 0.000078381 -0.000007552 0.000012752 14 1 0.000158162 -0.000006784 -0.000059459 15 1 0.000078394 0.000007514 0.000012763 16 1 0.000158173 0.000006726 -0.000059450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384684 RMS 0.000360451 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 = 0.006563151 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79327 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747171 1.506113 0.658644 2 6 0 -1.339231 0.734377 -0.256774 3 6 0 -1.339557 -0.733795 -0.256856 4 6 0 -0.747843 -1.505895 0.658479 5 1 0 -0.199381 1.118075 1.506033 6 1 0 -0.767270 2.585254 0.622184 7 1 0 -1.878681 1.185150 -1.095444 8 1 0 -1.879202 -1.184235 -1.095578 9 1 0 -0.199885 -1.118194 1.505913 10 1 0 -0.768421 -2.585022 0.621899 11 6 0 1.992102 0.663454 -0.418367 12 6 0 1.991936 -0.664213 -0.418121 13 1 0 1.581088 1.258211 -1.223128 14 1 0 2.395390 1.261697 0.386585 15 1 0 1.580776 -1.259166 -1.222663 16 1 0 2.395077 -1.262258 0.387052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 2.491234 1.468172 0.000000 4 C 3.012007 2.491234 1.335702 0.000000 5 H 1.081071 2.134003 2.799500 2.811472 0.000000 6 H 1.079944 2.127310 3.480848 4.091355 1.804522 7 H 2.111908 1.094335 2.162460 3.405402 3.097132 8 H 3.405402 2.162460 1.094335 2.111908 3.858861 9 H 2.811472 2.799500 2.134003 1.081071 2.236269 10 H 4.091355 3.480848 2.127310 1.079944 3.849471 11 C 3.061641 3.336004 3.616399 3.656906 2.951710 12 C 3.656836 3.616458 3.336120 3.061680 3.417718 13 H 3.003884 3.120338 3.664961 4.074879 3.261600 14 H 3.163771 3.826143 4.283203 4.196832 2.829599 15 H 4.074975 3.665187 3.120439 3.003670 4.033115 16 H 4.196590 4.283238 3.826406 3.164013 3.694499 6 7 8 9 10 6 H 0.000000 7 H 2.479066 0.000000 8 H 4.289073 2.369385 0.000000 9 H 3.849471 3.858861 3.097132 0.000000 10 H 5.170276 4.289073 2.479066 1.804522 0.000000 11 C 3.519971 3.964033 4.342760 3.417884 4.388079 12 C 4.387994 4.342878 3.964226 2.951625 3.520045 13 H 3.268181 3.462895 4.237384 4.033217 4.867726 14 H 3.436529 4.524373 5.143105 3.694892 4.986213 15 H 4.867889 4.237771 3.463122 3.261250 3.267878 16 H 4.985888 5.143210 4.524792 2.829564 3.436943 11 12 13 14 15 11 C 0.000000 12 C 1.327667 0.000000 13 H 1.081808 2.124276 0.000000 14 H 1.080964 2.125901 1.803961 0.000000 15 H 2.124276 1.081808 2.517377 3.099681 0.000000 16 H 2.125901 1.080964 3.099681 2.523955 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799811 2.4777815 1.7838065 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911880608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.727829293129E-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=1.56D-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-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 -0.000608268 -0.000008853 0.000115862 2 6 -0.000612980 -0.000001935 0.000105525 3 6 -0.000612952 0.000002200 0.000105497 4 6 -0.000608214 0.000009102 0.000115808 5 1 -0.000047600 -0.000001424 0.000007647 6 1 -0.000055680 -0.000001138 0.000013769 7 1 -0.000054723 0.000000304 0.000011685 8 1 -0.000054720 -0.000000280 0.000011681 9 1 -0.000047597 0.000001443 0.000007644 10 1 -0.000055672 0.000001159 0.000013761 11 6 0.001177545 0.000018176 -0.000218592 12 6 0.001177606 -0.000018673 -0.000218508 13 1 0.000062730 -0.000011094 0.000026701 14 1 0.000138885 -0.000010360 -0.000062597 15 1 0.000062743 0.000011066 0.000026710 16 1 0.000138895 0.000010306 -0.000062592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177606 RMS 0.000305637 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 = 0.011455289 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 = 7.05453 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757552 1.505931 0.660356 2 6 0 -1.350129 0.734388 -0.254821 3 6 0 -1.350454 -0.733801 -0.254904 4 6 0 -0.758223 -1.505708 0.660189 5 1 0 -0.208116 1.117778 1.506623 6 1 0 -0.778493 2.585089 0.624665 7 1 0 -1.890723 1.185213 -1.092730 8 1 0 -1.891244 -1.184292 -1.092865 9 1 0 -0.208619 -1.117894 1.506503 10 1 0 -0.779642 -2.584853 0.624378 11 6 0 2.012629 0.663430 -0.421935 12 6 0 2.012465 -0.664198 -0.421687 13 1 0 1.590437 1.258213 -1.220925 14 1 0 2.426978 1.261649 0.377447 15 1 0 1.590127 -1.259175 -1.220456 16 1 0 2.426668 -1.262222 0.377916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 2.491110 1.468189 0.000000 4 C 3.011639 2.491110 1.335655 0.000000 5 H 1.081069 2.133980 2.799332 2.811005 0.000000 6 H 1.079951 2.127289 3.480777 4.091002 1.804490 7 H 2.111930 1.094338 2.162512 3.405340 3.097152 8 H 3.405341 2.162512 1.094338 2.111930 3.858729 9 H 2.811005 2.799332 2.133980 1.081069 2.235672 10 H 4.091002 3.480777 2.127289 1.079951 3.848958 11 C 3.091127 3.367656 3.645611 3.681545 2.976151 12 C 3.681477 3.645672 3.367772 3.091166 3.438721 13 H 3.018880 3.139216 3.681054 4.085836 3.270174 14 H 3.206391 3.865787 4.318644 4.228915 2.870446 15 H 4.085934 3.681284 3.139319 3.018667 4.039869 16 H 4.228676 4.318681 3.866050 3.206633 3.725650 6 7 8 9 10 6 H 0.000000 7 H 2.479144 0.000000 8 H 4.289098 2.369506 0.000000 9 H 3.848958 3.858729 3.097152 0.000000 10 H 5.169943 4.289098 2.479144 1.804489 0.000000 11 C 3.546619 3.994794 4.370864 3.438885 4.409409 12 C 4.409327 4.370984 3.994987 2.976066 3.546692 13 H 3.283083 3.484285 4.254919 4.039969 4.877661 14 H 3.476731 4.561777 5.176050 3.726039 5.013878 15 H 4.877827 4.255310 3.484513 3.269824 3.282779 16 H 5.013556 5.176157 4.562197 2.870414 3.477143 11 12 13 14 15 11 C 0.000000 12 C 1.327629 0.000000 13 H 1.081849 2.124277 0.000000 14 H 1.081000 2.125871 1.804052 0.000000 15 H 2.124277 1.081849 2.517388 3.099705 0.000000 16 H 2.125870 1.081000 3.099704 2.523871 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815890 2.4344912 1.7611484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248687323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230118336E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489783 -0.000005691 0.000069038 2 6 -0.000550652 -0.000001601 0.000097322 3 6 -0.000550629 0.000001838 0.000097300 4 6 -0.000489732 0.000005895 0.000068989 5 1 -0.000035228 -0.000000673 0.000001217 6 1 -0.000044535 -0.000000770 0.000008740 7 1 -0.000052596 0.000000065 0.000013368 8 1 -0.000052593 -0.000000042 0.000013365 9 1 -0.000035225 0.000000687 0.000001214 10 1 -0.000044527 0.000000788 0.000008733 11 6 0.001001139 0.000026404 -0.000162893 12 6 0.001001191 -0.000026830 -0.000162816 13 1 0.000051230 -0.000016683 0.000044258 14 1 0.000120342 -0.000016054 -0.000071051 15 1 0.000051243 0.000016666 0.000044261 16 1 0.000120353 0.000016001 -0.000071048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001191 RMS 0.000259631 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 = 0.020486658 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31577 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767279 1.505789 0.661417 2 6 0 -1.361557 0.734397 -0.252727 3 6 0 -1.361882 -0.733805 -0.252810 4 6 0 -0.767949 -1.505562 0.661249 5 1 0 -0.215313 1.117559 1.506007 6 1 0 -0.788970 2.584962 0.626387 7 1 0 -1.904284 1.185260 -1.089243 8 1 0 -1.904804 -1.184333 -1.089380 9 1 0 -0.215815 -1.117672 1.505886 10 1 0 -0.790117 -2.584722 0.626098 11 6 0 2.032988 0.663409 -0.424977 12 6 0 2.032825 -0.664186 -0.424729 13 1 0 1.597083 1.258200 -1.216648 14 1 0 2.461023 1.261609 0.367243 15 1 0 1.596774 -1.259167 -1.216177 16 1 0 2.460715 -1.262194 0.367715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 2.491012 1.468202 0.000000 4 C 3.011351 2.491012 1.335616 0.000000 5 H 1.081074 2.133971 2.799215 2.810656 0.000000 6 H 1.079960 2.127273 3.480722 4.090727 1.804462 7 H 2.111949 1.094344 2.162551 3.405291 3.097181 8 H 3.405291 2.162552 1.094344 2.111949 3.858642 9 H 2.810656 2.799215 2.133971 1.081074 2.235232 10 H 4.090727 3.480723 2.127273 1.079960 3.848574 11 C 3.119512 3.399654 3.675185 3.705344 2.998302 12 C 3.705278 3.675248 3.399770 3.119551 3.457815 13 H 3.029626 3.155481 3.694934 4.093685 3.273746 14 H 3.250861 3.908252 4.356689 4.262621 2.912097 15 H 4.093786 3.695167 3.155586 3.029415 4.042620 16 H 4.262386 4.356729 3.908515 3.251101 3.757667 6 7 8 9 10 6 H 0.000000 7 H 2.479210 0.000000 8 H 4.289117 2.369593 0.000000 9 H 3.848574 3.858642 3.097181 0.000000 10 H 5.169684 4.289117 2.479210 1.804462 0.000000 11 C 3.572279 4.026870 4.400203 3.457976 4.430015 12 C 4.429936 4.400324 4.027063 2.998217 3.572351 13 H 3.293983 3.504442 4.271460 4.042717 4.884924 14 H 3.518646 4.602508 5.211988 3.758051 5.042933 15 H 4.885094 4.271854 3.504672 3.273397 3.293679 16 H 5.042615 5.212098 4.602927 2.912067 3.519055 11 12 13 14 15 11 C 0.000000 12 C 1.327596 0.000000 13 H 1.081911 2.124283 0.000000 14 H 1.081050 2.125855 1.804194 0.000000 15 H 2.124283 1.081911 2.517367 3.099751 0.000000 16 H 2.125855 1.081050 3.099750 2.523803 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842332 2.3928040 1.7388809 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4674908372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859431587E-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=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392017 -0.000004621 0.000029996 2 6 -0.000495201 -0.000000299 0.000090208 3 6 -0.000495178 0.000000511 0.000090188 4 6 -0.000391970 0.000004787 0.000029952 5 1 -0.000025332 0.000000005 -0.000004857 6 1 -0.000035479 -0.000000595 0.000004816 7 1 -0.000050018 -0.000000291 0.000015340 8 1 -0.000050016 0.000000312 0.000015338 9 1 -0.000025329 0.000000006 -0.000004860 10 1 -0.000035473 0.000000610 0.000004811 11 6 0.000852004 0.000039338 -0.000116316 12 6 0.000852045 -0.000039703 -0.000116244 13 1 0.000045167 -0.000025443 0.000067641 14 1 0.000100803 -0.000025004 -0.000086824 15 1 0.000045180 0.000025438 0.000067639 16 1 0.000100814 0.000024949 -0.000086826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852045 RMS 0.000221663 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 = 0.036667365 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57698 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776237 1.505679 0.661762 2 6 0 -1.373463 0.734404 -0.250510 3 6 0 -1.373787 -0.733807 -0.250593 4 6 0 -0.776906 -1.505449 0.661594 5 1 0 -0.220759 1.117402 1.504041 6 1 0 -0.798615 2.584867 0.627321 7 1 0 -1.919386 1.185293 -1.084941 8 1 0 -1.919905 -1.184359 -1.085078 9 1 0 -0.221259 -1.117513 1.503919 10 1 0 -0.799760 -2.584622 0.627030 11 6 0 2.053018 0.663391 -0.427416 12 6 0 2.052856 -0.664176 -0.427166 13 1 0 1.600318 1.258169 -1.209739 14 1 0 2.497884 1.261577 0.355584 15 1 0 1.600011 -1.259138 -1.209266 16 1 0 2.497578 -1.262176 0.356058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 2.490935 1.468211 0.000000 4 C 3.011129 2.490935 1.335584 0.000000 5 H 1.081086 2.133978 2.799141 2.810403 0.000000 6 H 1.079969 2.127263 3.480682 4.090517 1.804441 7 H 2.111968 1.094353 2.162581 3.405251 3.097220 8 H 3.405251 2.162581 1.094353 2.111968 3.858593 9 H 2.810403 2.799141 2.133978 1.081087 2.234916 10 H 4.090517 3.480682 2.127263 1.079969 3.848295 11 C 3.146497 3.431779 3.704918 3.728039 3.017732 12 C 3.727976 3.704983 3.431896 3.146536 3.474609 13 H 3.035094 3.168252 3.705837 4.097641 3.271198 14 H 3.297453 3.953806 4.397595 4.298177 2.954785 15 H 4.097746 3.706073 3.168360 3.034884 4.040443 16 H 4.297947 4.397637 3.954070 3.297693 3.790727 6 7 8 9 10 6 H 0.000000 7 H 2.479270 0.000000 8 H 4.289134 2.369652 0.000000 9 H 3.848295 3.858593 3.097220 0.000000 10 H 5.169489 4.289134 2.479270 1.804441 0.000000 11 C 3.596713 4.060137 4.430668 3.474767 4.449695 12 C 4.449619 4.430791 4.060329 3.017648 3.596785 13 H 3.299969 3.522669 4.286427 4.040538 4.888879 14 H 3.562561 4.646849 5.251188 3.791106 5.073598 15 H 4.889052 4.286823 3.522900 3.270849 3.299666 16 H 5.073284 5.251300 4.647267 2.954757 3.562966 11 12 13 14 15 11 C 0.000000 12 C 1.327567 0.000000 13 H 1.082002 2.124294 0.000000 14 H 1.081120 2.125859 1.804404 0.000000 15 H 2.124294 1.082002 2.517307 3.099829 0.000000 16 H 2.125858 1.081120 3.099828 2.523754 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880813 2.3529885 1.7171624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2216844356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672914079E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312327 -0.000005728 -0.000003104 2 6 -0.000446457 0.000002147 0.000084695 3 6 -0.000446435 -0.000001958 0.000084679 4 6 -0.000312284 0.000005866 -0.000003141 5 1 -0.000017794 0.000000672 -0.000010886 6 1 -0.000028151 -0.000000606 0.000001753 7 1 -0.000046988 -0.000000807 0.000017855 8 1 -0.000046985 0.000000826 0.000017853 9 1 -0.000017792 -0.000000664 -0.000010888 10 1 -0.000028145 0.000000618 0.000001747 11 6 0.000727239 0.000059137 -0.000077420 12 6 0.000727267 -0.000059450 -0.000077347 13 1 0.000046539 -0.000038813 0.000099497 14 1 0.000077872 -0.000038668 -0.000112385 15 1 0.000046554 0.000038821 0.000099488 16 1 0.000077887 0.000038608 -0.000112394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727267 RMS 0.000191484 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 = 0.064412252 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83815 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335464 1.405404 0.509551 2 6 0 -1.235091 0.699981 -0.283079 3 6 0 -1.235448 -0.699436 -0.283104 4 6 0 -0.336079 -1.405351 0.509379 5 1 0 -0.050624 1.044078 1.493619 6 1 0 -0.233603 2.477481 0.401882 7 1 0 -1.824637 1.225932 -1.033286 8 1 0 -1.825403 -1.225094 -1.033195 9 1 0 -0.051116 -1.044247 1.493497 10 1 0 -0.234720 -2.477457 0.401553 11 6 0 1.466985 0.697911 -0.243398 12 6 0 1.466781 -0.698464 -0.243147 13 1 0 1.329517 1.240089 -1.171721 14 1 0 2.021007 1.244094 0.510449 15 1 0 1.329345 -1.240910 -1.171321 16 1 0 2.020615 -1.244504 0.510945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391118 0.000000 3 C 2.422524 1.399418 0.000000 4 C 2.810755 2.422527 1.391118 0.000000 5 H 1.086315 2.162873 2.756882 2.655168 0.000000 6 H 1.082275 2.152128 3.400839 3.885671 1.811081 7 H 2.151788 1.089495 2.148711 3.394005 3.092805 8 H 3.394039 2.148734 1.089495 2.151770 3.831941 9 H 2.655145 2.756873 2.162833 1.086319 2.088325 10 H 3.885668 3.400820 2.152108 1.082271 3.691573 11 C 2.077571 2.702367 3.042581 2.870788 2.332422 12 C 2.870697 3.042590 2.702525 2.077568 2.890558 13 H 2.371954 2.767420 3.336232 3.549459 3.007864 14 H 2.361987 3.395279 3.874473 3.546183 2.301800 15 H 3.549634 3.336520 2.767722 2.371799 3.771922 16 H 3.545860 3.874418 3.395520 2.362177 3.239334 6 7 8 9 10 6 H 0.000000 7 H 2.481425 0.000000 8 H 4.278123 2.451027 0.000000 9 H 3.691544 3.831935 3.092729 0.000000 10 H 4.954938 4.278047 2.481368 1.811116 0.000000 11 C 2.544652 3.426004 3.893783 2.890770 3.659880 12 C 3.659781 3.893720 3.426367 2.332276 2.544713 13 H 2.539825 3.157221 4.006225 3.771966 4.329224 14 H 2.572217 4.143963 4.824376 3.239844 4.353172 15 H 4.329459 4.006490 3.157810 3.007591 2.539544 16 H 4.352765 4.824278 4.144465 2.301647 2.572678 11 12 13 14 15 11 C 0.000000 12 C 1.396375 0.000000 13 H 1.083808 2.153852 0.000000 14 H 1.083302 2.156062 1.818756 0.000000 15 H 2.153837 1.083810 2.481000 3.079285 0.000000 16 H 2.156042 1.083303 3.079316 2.488598 1.818759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149467 3.9046301 2.4736863 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643262024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= 0.003358 -0.000001 0.000294 Rot= 1.000000 0.000000 0.000664 0.000000 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111550764957 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015815835 -0.003665185 -0.003229456 2 6 -0.002133111 -0.005696328 -0.002602792 3 6 -0.002129154 0.005694386 -0.002609278 4 6 0.015814704 0.003667767 -0.003210660 5 1 -0.001151510 0.000418797 0.000475076 6 1 0.000253449 -0.000205680 -0.000175471 7 1 -0.000445062 0.000183332 0.000571912 8 1 -0.000439831 -0.000179320 0.000565048 9 1 -0.001148980 -0.000423253 0.000476759 10 1 0.000257552 0.000205190 -0.000173402 11 6 -0.014007981 0.008149462 0.005671773 12 6 -0.014002943 -0.008145271 0.005651784 13 1 0.000858774 -0.000322996 -0.000222121 14 1 0.000803295 -0.000325603 -0.000484293 15 1 0.000858499 0.000321537 -0.000221918 16 1 0.000796464 0.000323167 -0.000482961 ------------------------------------------------------------------- Cartesian Forces: Max 0.015815835 RMS 0.005068609 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 = 0.000020094 at pt 45 Maximum DWI gradient std dev = 0.027936524 at pt 34 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 = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318178 1.401390 0.505743 2 6 0 -1.237371 0.693812 -0.285874 3 6 0 -1.237720 -0.693268 -0.285906 4 6 0 -0.318795 -1.401339 0.505588 5 1 0 -0.065402 1.049110 1.502184 6 1 0 -0.230730 2.475237 0.399713 7 1 0 -1.831063 1.228730 -1.025906 8 1 0 -1.831767 -1.227863 -1.025884 9 1 0 -0.065886 -1.049305 1.502083 10 1 0 -0.231814 -2.475207 0.399399 11 6 0 1.451553 0.706575 -0.237118 12 6 0 1.451353 -0.707124 -0.236885 13 1 0 1.340925 1.236762 -1.176166 14 1 0 2.032925 1.240745 0.505036 15 1 0 1.340755 -1.237592 -1.175776 16 1 0 2.032472 -1.241185 0.505543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404365 0.000000 3 C 2.420715 1.387081 0.000000 4 C 2.802729 2.420713 1.404368 0.000000 5 H 1.086689 2.167233 2.758165 2.657463 0.000000 6 H 1.082606 2.157970 3.394633 3.879021 1.810142 7 H 2.159764 1.089153 2.143300 3.398483 3.088861 8 H 3.398500 2.143304 1.089151 2.159764 3.833506 9 H 2.657490 2.758192 2.167224 1.086689 2.098414 10 H 3.879018 3.394618 2.157961 1.082606 3.696571 11 C 2.041215 2.689397 3.032183 2.851148 2.333164 12 C 2.851064 3.032203 2.689555 2.041231 2.899873 13 H 2.368236 2.781192 3.341705 3.541545 3.030928 14 H 2.356584 3.408740 3.881123 3.537116 2.331095 15 H 3.541722 3.342003 2.781491 2.368102 3.791801 16 H 3.536772 3.881034 3.408923 2.356715 3.261873 6 7 8 9 10 6 H 0.000000 7 H 2.479362 0.000000 8 H 4.278854 2.456592 0.000000 9 H 3.696591 3.833538 3.088824 0.000000 10 H 4.950445 4.278813 2.479344 1.810150 0.000000 11 C 2.522657 3.416197 3.891579 2.900096 3.655492 12 C 3.655418 3.891572 3.416513 2.333048 2.522703 13 H 2.547021 3.175555 4.020315 3.791864 4.328352 14 H 2.580542 4.156240 4.834623 3.262428 4.352988 15 H 4.328607 4.020651 3.176076 3.030680 2.546732 16 H 4.352594 4.834533 4.156655 2.330883 2.580905 11 12 13 14 15 11 C 0.000000 12 C 1.413699 0.000000 13 H 1.084042 2.161743 0.000000 14 H 1.083570 2.163993 1.818054 0.000000 15 H 2.161746 1.084041 2.474355 3.073498 0.000000 16 H 2.163973 1.083569 3.073532 2.481930 1.818054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259585 3.9383900 2.4887304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2407882843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= 0.000204 -0.000001 0.000165 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107294203991 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-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 0.032909234 -0.007859038 -0.007437460 2 6 -0.004040228 -0.010449332 -0.005164327 3 6 -0.004027282 0.010450398 -0.005167740 4 6 0.032908754 0.007850432 -0.007421036 5 1 -0.002351703 0.000869495 0.001116856 6 1 0.000489641 -0.000406668 -0.000360421 7 1 -0.001044932 0.000453103 0.001256288 8 1 -0.001041153 -0.000452077 0.001252401 9 1 -0.002353199 -0.000869792 0.001118517 10 1 0.000491712 0.000406991 -0.000359974 11 6 -0.029488792 0.016267121 0.012093665 12 6 -0.029493298 -0.016257444 0.012077624 13 1 0.001759625 -0.000637429 -0.000540892 14 1 0.001761816 -0.000647728 -0.000960987 15 1 0.001761338 0.000637409 -0.000542629 16 1 0.001758467 0.000644561 -0.000959885 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909234 RMS 0.010510861 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 = 0.000013475 at pt 17 Maximum DWI gradient std dev = 0.010496487 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300800 1.397293 0.501709 2 6 0 -1.239475 0.688457 -0.288601 3 6 0 -1.239818 -0.687912 -0.288633 4 6 0 -0.301418 -1.397246 0.501562 5 1 0 -0.079892 1.054424 1.509707 6 1 0 -0.227704 2.472896 0.397479 7 1 0 -1.838012 1.231796 -1.017869 8 1 0 -1.838697 -1.230923 -1.017864 9 1 0 -0.080386 -1.054619 1.509615 10 1 0 -0.228777 -2.472864 0.397167 11 6 0 1.435953 0.715099 -0.230682 12 6 0 1.435750 -0.715642 -0.230457 13 1 0 1.351794 1.232911 -1.179965 14 1 0 2.044333 1.236859 0.499380 15 1 0 1.351636 -1.233740 -1.179586 16 1 0 2.043861 -1.237315 0.499891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417092 0.000000 3 C 2.419602 1.376369 0.000000 4 C 2.794540 2.419600 1.417095 0.000000 5 H 1.087391 2.170823 2.759563 2.660098 0.000000 6 H 1.083110 2.163009 3.389075 3.872243 1.808579 7 H 2.167839 1.088713 2.138902 3.403183 3.084005 8 H 3.403197 2.138904 1.088713 2.167843 3.834687 9 H 2.660138 2.759598 2.170818 1.087391 2.109044 10 H 3.872239 3.389061 2.163002 1.083110 3.701577 11 C 2.004519 2.676188 3.021845 2.831367 2.332784 12 C 2.831284 3.021870 2.676343 2.004541 2.908345 13 H 2.363497 2.793857 3.346712 3.532473 3.052199 14 H 2.350616 3.421265 3.887332 3.527189 2.359317 15 H 3.532653 3.347021 2.794165 2.363382 3.810153 16 H 3.526840 3.887237 3.421426 2.350726 3.283614 6 7 8 9 10 6 H 0.000000 7 H 2.477223 0.000000 8 H 4.279810 2.462719 0.000000 9 H 3.701609 3.834725 3.083973 0.000000 10 H 4.945760 4.279774 2.477210 1.808585 0.000000 11 C 2.500438 3.406683 3.889728 2.908577 3.650839 12 C 3.650774 3.889736 3.406982 2.332686 2.500478 13 H 2.553567 3.193922 4.034351 3.810220 4.326467 14 H 2.588498 4.168294 4.844574 3.284186 4.351956 15 H 4.326731 4.034709 3.194430 3.051978 2.553288 16 H 4.351569 4.844486 4.168678 2.359099 2.588826 11 12 13 14 15 11 C 0.000000 12 C 1.430740 0.000000 13 H 1.084597 2.169210 0.000000 14 H 1.084136 2.171473 1.816542 0.000000 15 H 2.169217 1.084595 2.466651 3.066368 0.000000 16 H 2.171453 1.084135 3.066413 2.474174 1.816543 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372061 3.9732397 2.5036244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3272305009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.100373140773 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=4.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.19D-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=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046273141 -0.011428518 -0.011360035 2 6 -0.004983992 -0.012407873 -0.006881019 3 6 -0.004969124 0.012409605 -0.006883748 4 6 0.046274702 0.011414589 -0.011342183 5 1 -0.003169905 0.001234508 0.001418140 6 1 0.000731384 -0.000572191 -0.000532530 7 1 -0.001588721 0.000715208 0.001899114 8 1 -0.001585233 -0.000714291 0.001896207 9 1 -0.003172550 -0.001234229 0.001419787 10 1 0.000733406 0.000572522 -0.000532276 11 6 -0.041954700 0.021948229 0.017460719 12 6 -0.041963154 -0.021934551 0.017443920 13 1 0.002314981 -0.000964438 -0.000664297 14 1 0.002372719 -0.000979657 -0.001338143 15 1 0.002317815 0.000964922 -0.000666342 16 1 0.002369232 0.000976164 -0.001337315 ------------------------------------------------------------------- Cartesian Forces: Max 0.046274702 RMS 0.014733357 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006501774 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78384 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283330 1.392919 0.497224 2 6 0 -1.241223 0.684109 -0.291125 3 6 0 -1.241560 -0.683564 -0.291159 4 6 0 -0.283946 -1.392877 0.497083 5 1 0 -0.093642 1.059845 1.515969 6 1 0 -0.224189 2.470334 0.394975 7 1 0 -1.845409 1.235195 -1.009080 8 1 0 -1.846080 -1.234318 -1.009086 9 1 0 -0.094149 -1.060038 1.515884 10 1 0 -0.225254 -2.470301 0.394663 11 6 0 1.419999 0.723171 -0.223997 12 6 0 1.419793 -0.723709 -0.223778 13 1 0 1.361706 1.228536 -1.182909 14 1 0 2.054780 1.232437 0.493649 15 1 0 1.361561 -1.229363 -1.182539 16 1 0 2.054293 -1.232908 0.494163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428799 0.000000 3 C 2.418994 1.367673 0.000000 4 C 2.785796 2.418992 1.428802 0.000000 5 H 1.088467 2.173409 2.760960 2.662741 0.000000 6 H 1.083871 2.166954 3.384212 3.865022 1.806418 7 H 2.175757 1.088207 2.135808 3.407852 3.078198 8 H 3.407863 2.135809 1.088207 2.175763 3.835378 9 H 2.662791 2.760998 2.173405 1.088467 2.119883 10 H 3.865017 3.384198 2.166947 1.083871 3.706288 11 C 1.967245 2.662355 3.011198 2.810880 2.330652 12 C 2.810798 3.011228 2.662508 1.967270 2.915179 13 H 2.357120 2.804803 3.350872 3.521698 3.070902 14 H 2.343614 3.432225 3.892665 3.515953 2.385507 15 H 3.521879 3.351191 2.805120 2.357024 3.826230 16 H 3.515602 3.892565 3.432370 2.343707 3.303699 6 7 8 9 10 6 H 0.000000 7 H 2.474933 0.000000 8 H 4.280930 2.469513 0.000000 9 H 3.706329 3.835420 3.078166 0.000000 10 H 4.940634 4.280898 2.474922 1.806423 0.000000 11 C 2.477712 3.397266 3.887853 2.915419 3.645252 12 C 3.645194 3.887872 3.397551 2.330570 2.477747 13 H 2.558680 3.211829 4.047932 3.826300 4.323028 14 H 2.595347 4.179674 4.853844 3.304285 4.349554 15 H 4.323299 4.048307 3.212331 3.070708 2.558412 16 H 4.349174 4.853756 4.180032 2.385288 2.595646 11 12 13 14 15 11 C 0.000000 12 C 1.446881 0.000000 13 H 1.085497 2.175907 0.000000 14 H 1.085041 2.178168 1.814170 0.000000 15 H 2.175916 1.085495 2.457900 3.057878 0.000000 16 H 2.178148 1.085040 3.057933 2.465345 1.814172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498778 4.0105118 2.5189832 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4348979055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.915981496431E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054808346 -0.014249525 -0.014778211 2 6 -0.004809930 -0.011842174 -0.007526055 3 6 -0.004794848 0.011844010 -0.007528378 4 6 0.054811755 0.014232495 -0.014759367 5 1 -0.003501136 0.001457294 0.001367132 6 1 0.001002613 -0.000720528 -0.000701491 7 1 -0.001978607 0.000927409 0.002429374 8 1 -0.001975482 -0.000926579 0.002426966 9 1 -0.003504300 -0.001456788 0.001368712 10 1 0.001004645 0.000720743 -0.000701273 11 6 -0.050504895 0.024479071 0.021347872 12 6 -0.050515873 -0.024462463 0.021330009 13 1 0.002448794 -0.001252500 -0.000576002 14 1 0.002530031 -0.001272572 -0.001560941 15 1 0.002452228 0.001253383 -0.000578241 16 1 0.002526659 0.001268725 -0.001560105 ------------------------------------------------------------------- Cartesian Forces: Max 0.054811755 RMS 0.017437758 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004530097 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04511 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265818 1.388259 0.492265 2 6 0 -1.242583 0.680689 -0.293428 3 6 0 -1.242916 -0.680144 -0.293462 4 6 0 -0.266433 -1.388223 0.492130 5 1 0 -0.106349 1.065253 1.520850 6 1 0 -0.220040 2.467532 0.392133 7 1 0 -1.853123 1.238893 -0.999548 8 1 0 -1.853783 -1.238013 -0.999562 9 1 0 -0.106867 -1.065445 1.520771 10 1 0 -0.221098 -2.467498 0.391822 11 6 0 1.403713 0.730717 -0.217064 12 6 0 1.403503 -0.731250 -0.216851 13 1 0 1.370386 1.223687 -1.184903 14 1 0 2.063954 1.227530 0.487991 15 1 0 1.370254 -1.224510 -1.184542 16 1 0 2.063455 -1.228015 0.488508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439458 0.000000 3 C 2.418755 1.360833 0.000000 4 C 2.776483 2.418754 1.439462 0.000000 5 H 1.089839 2.174976 2.762232 2.665228 0.000000 6 H 1.084874 2.169883 3.379967 3.857330 1.803694 7 H 2.183427 1.087638 2.133919 3.412393 3.071445 8 H 3.412402 2.133919 1.087637 2.183434 3.835497 9 H 2.665287 2.762273 2.174972 1.089839 2.130698 10 H 3.857324 3.379953 2.169876 1.084874 3.710553 11 C 1.929468 2.647871 3.000168 2.789669 2.326489 12 C 2.789587 3.000201 2.648021 1.929496 2.920048 13 H 2.348860 2.813749 3.353891 3.509087 3.086576 14 H 2.335314 3.441342 3.896829 3.503268 2.409014 15 H 3.509270 3.354219 2.814075 2.348782 3.839599 16 H 3.502916 3.896725 3.441472 2.335393 3.321575 6 7 8 9 10 6 H 0.000000 7 H 2.472507 0.000000 8 H 4.282172 2.476906 0.000000 9 H 3.710600 3.835543 3.071412 0.000000 10 H 4.935030 4.282143 2.472497 1.803698 0.000000 11 C 2.454429 3.387847 3.885805 2.920295 3.638590 12 C 3.638538 3.885832 3.388120 2.326421 2.454459 13 H 2.561962 3.228870 4.060737 3.839671 4.317839 14 H 2.600658 4.190035 4.862137 3.322173 4.345566 15 H 4.318115 4.061125 3.229368 3.086407 2.561707 16 H 4.345193 4.862050 4.190370 2.408796 2.600932 11 12 13 14 15 11 C 0.000000 12 C 1.461967 0.000000 13 H 1.086666 2.181742 0.000000 14 H 1.086206 2.183991 1.810973 0.000000 15 H 2.181753 1.086663 2.448197 3.048128 0.000000 16 H 2.183970 1.086206 3.048195 2.455546 1.810976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643384 4.0505156 2.5349646 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5675224546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.817203018877E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.86D-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 0.059518084 -0.016343539 -0.017620190 2 6 -0.003923131 -0.010026020 -0.007430391 3 6 -0.003908647 0.010027553 -0.007432502 4 6 0.059523083 0.016324968 -0.017600951 5 1 -0.003461876 0.001556408 0.001103492 6 1 0.001282991 -0.000844943 -0.000863660 7 1 -0.002222435 0.001085312 0.002846089 8 1 -0.002219630 -0.001084564 0.002844045 9 1 -0.003465210 -0.001555818 0.001104929 10 1 0.001284983 0.000845014 -0.000863413 11 6 -0.055832145 0.024729148 0.023970622 12 6 -0.055844622 -0.024710777 0.023951980 13 1 0.002274749 -0.001477409 -0.000364357 14 1 0.002359260 -0.001500333 -0.001639916 15 1 0.002278393 0.001478676 -0.000366645 16 1 0.002356153 0.001496325 -0.001639132 ------------------------------------------------------------------- Cartesian Forces: Max 0.059523083 RMS 0.018978964 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 = 0.000014002 at pt 45 Maximum DWI gradient std dev = 0.003303851 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30638 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248319 1.383343 0.486841 2 6 0 -1.243552 0.678060 -0.295508 3 6 0 -1.243881 -0.677514 -0.295542 4 6 0 -0.248932 -1.383313 0.486712 5 1 0 -0.117798 1.070560 1.524328 6 1 0 -0.215175 2.464497 0.388907 7 1 0 -1.861049 1.242849 -0.989274 8 1 0 -1.861700 -1.241967 -0.989294 9 1 0 -0.118327 -1.070749 1.524253 10 1 0 -0.216227 -2.464463 0.388597 11 6 0 1.387144 0.737705 -0.209901 12 6 0 1.386930 -0.738232 -0.209692 13 1 0 1.377648 1.218426 -1.185933 14 1 0 2.071658 1.222212 0.482552 15 1 0 1.377528 -1.219245 -1.185579 16 1 0 2.071149 -1.222710 0.483071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449132 0.000000 3 C 2.418760 1.355575 0.000000 4 C 2.766656 2.418759 1.449136 0.000000 5 H 1.091443 2.175587 2.763287 2.667458 0.000000 6 H 1.086086 2.171943 3.376231 3.849200 1.800478 7 H 2.190788 1.087014 2.133062 3.416749 3.063789 8 H 3.416757 2.133061 1.087013 2.190797 3.835006 9 H 2.667526 2.763331 2.175583 1.091442 2.141310 10 H 3.849194 3.376218 2.171936 1.086086 3.714291 11 C 1.891306 2.632765 2.988724 2.767802 2.320170 12 C 2.767721 2.988760 2.632912 1.891337 2.922800 13 H 2.338619 2.820557 3.355562 3.494646 3.098989 14 H 2.325569 3.448492 3.899639 3.489114 2.429405 15 H 3.494829 3.355899 2.820891 2.338557 3.850039 16 H 3.488762 3.899533 3.448608 2.325636 3.336883 6 7 8 9 10 6 H 0.000000 7 H 2.469961 0.000000 8 H 4.283498 2.484815 0.000000 9 H 3.714345 3.835053 3.063753 0.000000 10 H 4.928960 4.283471 2.469952 1.800482 0.000000 11 C 2.430598 3.378365 3.883496 2.923053 3.630823 12 C 3.630776 3.883529 3.378628 2.320115 2.430624 13 H 2.563181 3.244754 4.072539 3.850114 4.310830 14 H 2.604159 4.199152 4.869272 3.337491 4.339909 15 H 4.311109 4.072938 3.245249 3.098843 2.562939 16 H 4.339544 4.869185 4.199467 2.429188 2.604412 11 12 13 14 15 11 C 0.000000 12 C 1.475937 0.000000 13 H 1.088036 2.186697 0.000000 14 H 1.087564 2.188925 1.807071 0.000000 15 H 2.186708 1.088033 2.437671 3.037299 0.000000 16 H 2.188904 1.087564 3.037378 2.444922 1.807074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807683 4.0933492 2.5516346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7268317056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.712757249665E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061470077 -0.017724721 -0.019832837 2 6 -0.002718466 -0.007925693 -0.006935166 3 6 -0.002704830 0.007926737 -0.006937159 4 6 0.061476413 0.017705682 -0.019813745 5 1 -0.003186573 0.001566729 0.000745991 6 1 0.001546832 -0.000936873 -0.001012659 7 1 -0.002350371 0.001192564 0.003166326 8 1 -0.002347845 -0.001191908 0.003164562 9 1 -0.003189849 -0.001566130 0.000747235 10 1 0.001548731 0.000936801 -0.001012346 11 6 -0.058680829 0.023622399 0.025582766 12 6 -0.058694153 -0.023603179 0.025563779 13 1 0.001918039 -0.001635871 -0.000107119 14 1 0.001996982 -0.001657458 -0.001605465 15 1 0.001921607 0.001637470 -0.000109364 16 1 0.001994235 0.001653451 -0.001604798 ------------------------------------------------------------------- Cartesian Forces: Max 0.061476413 RMS 0.019695523 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475706 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56765 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230880 1.378217 0.480978 2 6 0 -1.244145 0.676066 -0.297377 3 6 0 -1.244470 -0.675519 -0.297413 4 6 0 -0.231492 -1.378192 0.480854 5 1 0 -0.127871 1.075713 1.526456 6 1 0 -0.209566 2.461260 0.385264 7 1 0 -1.869114 1.247022 -0.978245 8 1 0 -1.869756 -1.246138 -0.978270 9 1 0 -0.128411 -1.075900 1.526386 10 1 0 -0.210611 -2.461226 0.384955 11 6 0 1.370349 0.744136 -0.202529 12 6 0 1.370131 -0.744658 -0.202326 13 1 0 1.383404 1.212816 -1.186048 14 1 0 2.077810 1.216559 0.477455 15 1 0 1.383296 -1.213629 -1.185702 16 1 0 2.077292 -1.217071 0.477977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457930 0.000000 3 C 2.418903 1.351585 0.000000 4 C 2.756409 2.418902 1.457934 0.000000 5 H 1.093226 2.175352 2.764074 2.669395 0.000000 6 H 1.087473 2.173309 3.372901 3.840704 1.796868 7 H 2.197806 1.086350 2.133044 3.420895 3.055290 8 H 3.420900 2.133043 1.086350 2.197815 3.833903 9 H 2.669470 2.764120 2.175347 1.093226 2.151614 10 H 3.840698 3.372888 2.173302 1.087472 3.717501 11 C 1.852883 2.617100 2.976862 2.745393 2.311708 12 C 2.745312 2.976900 2.617243 1.852916 2.923431 13 H 2.326424 2.825217 3.355773 3.478473 3.108123 14 H 2.314345 3.453677 3.901016 3.473560 2.446480 15 H 3.478657 3.356116 2.825558 2.326377 3.857527 16 H 3.473210 3.900908 3.453782 2.314401 3.349464 6 7 8 9 10 6 H 0.000000 7 H 2.467312 0.000000 8 H 4.284887 2.493160 0.000000 9 H 3.717559 3.833952 3.055252 0.000000 10 H 4.922486 4.284863 2.467303 1.796872 0.000000 11 C 2.406272 3.368790 3.880882 2.923689 3.622005 12 C 3.621963 3.880921 3.369042 2.311665 2.406294 13 H 2.562262 3.259329 4.083219 3.857604 4.302037 14 H 2.605737 4.206922 4.875170 3.350080 4.332612 15 H 4.302320 4.083628 3.259821 3.107997 2.562031 16 H 4.332254 4.875084 4.207218 2.446265 2.605969 11 12 13 14 15 11 C 0.000000 12 C 1.488794 0.000000 13 H 1.089560 2.190797 0.000000 14 H 1.089065 2.193007 1.802625 0.000000 15 H 2.190809 1.089558 2.426446 3.025600 0.000000 16 H 2.192986 1.089064 3.025691 2.433629 1.802628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992052 4.1389687 2.5689932 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9129965236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.606440368775E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-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=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061355468 -0.018409997 -0.021383797 2 6 -0.001441842 -0.006012012 -0.006253334 3 6 -0.001429061 0.006012516 -0.006255250 4 6 0.061362910 0.018391268 -0.021365351 5 1 -0.002778188 0.001519331 0.000371145 6 1 0.001773140 -0.000991157 -0.001143908 7 1 -0.002389687 0.001254462 0.003405027 8 1 -0.002387401 -0.001253903 0.003403488 9 1 -0.002781253 -0.001518758 0.000372182 10 1 0.001774903 0.000990961 -0.001143512 11 6 -0.059542032 0.021752572 0.026349562 12 6 -0.059555790 -0.021733254 0.026330726 13 1 0.001474343 -0.001733057 0.000145080 14 1 0.001544599 -0.001747296 -0.001487749 15 1 0.001477636 0.001734910 0.000142940 16 1 0.001542254 0.001743413 -0.001487249 ------------------------------------------------------------------- Cartesian Forces: Max 0.061362910 RMS 0.019788132 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= -0.0038870251 Current lowest Hessian eigenvalue = 0.0003127330 Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967158 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82892 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213544 1.372938 0.474708 2 6 0 -1.244383 0.674559 -0.299057 3 6 0 -1.244704 -0.674012 -0.299092 4 6 0 -0.214153 -1.372918 0.474589 5 1 0 -0.136537 1.080702 1.527337 6 1 0 -0.203216 2.457867 0.381171 7 1 0 -1.877277 1.251382 -0.966420 8 1 0 -1.877912 -1.250497 -0.966451 9 1 0 -0.137087 -1.080888 1.527270 10 1 0 -0.204256 -2.457835 0.380864 11 6 0 1.353386 0.750031 -0.194971 12 6 0 1.353164 -0.750547 -0.194773 13 1 0 1.387655 1.206903 -1.185335 14 1 0 2.082415 1.210637 0.472798 15 1 0 1.387558 -1.207709 -1.184996 16 1 0 2.081889 -1.211162 0.473321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465973 0.000000 3 C 2.419104 1.348571 0.000000 4 C 2.745856 2.419103 1.465977 0.000000 5 H 1.095153 2.174394 2.764580 2.671059 0.000000 6 H 1.089003 2.174150 3.369885 3.831940 1.792966 7 H 2.204458 1.085658 2.133687 3.424827 3.046003 8 H 3.424831 2.133685 1.085658 2.204467 3.832213 9 H 2.671141 2.764628 2.174389 1.095152 2.161590 10 H 3.831933 3.369873 2.174143 1.089003 3.720246 11 C 1.814318 2.600948 2.964593 2.722572 2.301208 12 C 2.722492 2.964633 2.601088 1.814352 2.922045 13 H 2.312390 2.827810 3.354487 3.460724 3.114109 14 H 2.301689 3.456982 3.900954 3.456730 2.460219 15 H 3.460908 3.354838 2.828156 2.312357 3.862181 16 H 3.456383 3.900846 3.457076 2.301734 3.359316 6 7 8 9 10 6 H 0.000000 7 H 2.464566 0.000000 8 H 4.286333 2.501879 0.000000 9 H 3.720309 3.832263 3.045962 0.000000 10 H 4.915702 4.286311 2.464558 1.792970 0.000000 11 C 2.381524 3.359117 3.877960 2.922308 3.612234 12 C 3.612195 3.878003 3.359358 2.301175 2.381543 13 H 2.559243 3.272566 4.092756 3.862260 4.291557 14 H 2.605396 4.213332 4.879836 3.359938 4.323771 15 H 4.291841 4.093172 3.273055 3.114003 2.559024 16 H 4.323421 4.879751 4.213611 2.460007 2.605609 11 12 13 14 15 11 C 0.000000 12 C 1.500577 0.000000 13 H 1.091205 2.194085 0.000000 14 H 1.090669 2.196292 1.797807 0.000000 15 H 2.194097 1.091202 2.414612 3.013222 0.000000 16 H 2.196271 1.090668 3.013326 2.421799 1.797811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195860 4.1872519 2.5869946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1251975789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.501203421672E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059547726 -0.018411582 -0.022246589 2 6 -0.000228231 -0.004441031 -0.005497308 3 6 -0.000216239 0.004441012 -0.005499173 4 6 0.059556065 0.018393800 -0.022229243 5 1 -0.002309116 0.001438471 0.000024638 6 1 0.001946376 -0.001004664 -0.001254404 7 1 -0.002360927 0.001276005 0.003570916 8 1 -0.002358846 -0.001275544 0.003569563 9 1 -0.002311873 -0.001437930 0.000025470 10 1 0.001947975 0.001004366 -0.001253926 11 6 -0.058682753 0.019442636 0.026354975 12 6 -0.058696669 -0.019423892 0.026336803 13 1 0.001011379 -0.001776448 0.000362252 14 1 0.001071404 -0.001776109 -0.001312263 15 1 0.001014265 0.001778468 0.000360258 16 1 0.001069465 0.001772441 -0.001311969 ------------------------------------------------------------------- Cartesian Forces: Max 0.059556065 RMS 0.019354059 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660577 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 = 2.09021 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196346 1.367567 0.468062 2 6 0 -1.244287 0.673415 -0.300567 3 6 0 -1.244605 -0.672869 -0.300603 4 6 0 -0.196952 -1.367552 0.467948 5 1 0 -0.143829 1.085560 1.527092 6 1 0 -0.196139 2.454374 0.376582 7 1 0 -1.885540 1.255915 -0.953714 8 1 0 -1.886169 -1.255028 -0.953750 9 1 0 -0.144388 -1.085744 1.527028 10 1 0 -0.197173 -2.454342 0.376276 11 6 0 1.336304 0.755409 -0.187248 12 6 0 1.336079 -0.755920 -0.187055 13 1 0 1.390459 1.200701 -1.183898 14 1 0 2.085534 1.204490 0.468652 15 1 0 1.390371 -1.201501 -1.183566 16 1 0 2.085003 -1.205027 0.469175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473370 0.000000 3 C 2.419312 1.346284 0.000000 4 C 2.735119 2.419312 1.473374 0.000000 5 H 1.097192 2.172834 2.764824 2.672521 0.000000 6 H 1.090650 2.174617 3.367122 3.823018 1.788871 7 H 2.210723 1.084949 2.134844 3.428561 3.035948 8 H 3.428564 2.134842 1.084948 2.210732 3.829971 9 H 2.672610 2.764873 2.172827 1.097192 2.171304 10 H 3.823011 3.367110 2.174609 1.090650 3.722651 11 C 1.775721 2.584379 2.951935 2.699467 2.288833 12 C 2.699389 2.951978 2.584515 1.775756 2.918815 13 H 2.296686 2.828461 3.351722 3.441569 3.117173 14 H 2.287700 3.458533 3.899495 3.438771 2.470729 15 H 3.441752 3.352077 2.828811 2.296665 3.864206 16 H 3.438429 3.899387 3.458618 2.287736 3.366552 6 7 8 9 10 6 H 0.000000 7 H 2.461721 0.000000 8 H 4.287848 2.510943 0.000000 9 H 3.722719 3.830021 3.035904 0.000000 10 H 4.908716 4.287828 2.461713 1.788876 0.000000 11 C 2.356431 3.349367 3.874754 2.919082 3.601613 12 C 3.601578 3.874800 3.349598 2.288809 2.356447 13 H 2.554229 3.284541 4.101203 3.864286 4.279493 14 H 2.603213 4.218436 4.883327 3.367178 4.313507 15 H 4.279777 4.101624 3.285026 3.117083 2.554020 16 H 4.313165 4.883243 4.218698 2.470519 2.603410 11 12 13 14 15 11 C 0.000000 12 C 1.511329 0.000000 13 H 1.092945 2.196593 0.000000 14 H 1.092348 2.198828 1.792782 0.000000 15 H 2.196604 1.092943 2.402202 3.000311 0.000000 16 H 2.198807 1.092347 3.000429 2.409518 1.792785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417933 4.2380516 2.6055671 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3621383416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.399633709409E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056209168 -0.017726539 -0.022387096 2 6 0.000847972 -0.003217841 -0.004720300 3 6 0.000859249 0.003217359 -0.004722135 4 6 0.056218198 0.017710275 -0.022371277 5 1 -0.001829533 0.001342446 -0.000266970 6 1 0.002054957 -0.000975123 -0.001342052 7 1 -0.002278541 0.001260572 0.003666742 8 1 -0.002276640 -0.001260210 0.003665544 9 1 -0.001831924 -0.001341932 -0.000266334 10 1 0.002056371 0.000974756 -0.001341497 11 6 -0.056208417 0.016847857 0.025623943 12 6 -0.056222272 -0.016830318 0.025606940 13 1 0.000576325 -0.001772735 0.000527561 14 1 0.000623958 -0.001750184 -0.001099440 15 1 0.000578722 0.001774825 0.000525738 16 1 0.000622408 0.001746792 -0.001099368 ------------------------------------------------------------------- Cartesian Forces: Max 0.056222272 RMS 0.018426452 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001488912 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35149 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179322 1.362173 0.461061 2 6 0 -1.243871 0.672539 -0.301928 3 6 0 -1.244186 -0.671993 -0.301965 4 6 0 -0.179926 -1.362163 0.460952 5 1 0 -0.149827 1.090370 1.525843 6 1 0 -0.188334 2.450843 0.371412 7 1 0 -1.893953 1.260623 -0.939972 8 1 0 -1.894574 -1.259734 -0.940012 9 1 0 -0.150395 -1.090552 1.525781 10 1 0 -0.189363 -2.450813 0.371109 11 6 0 1.319152 0.760284 -0.179372 12 6 0 1.318922 -0.760789 -0.179185 13 1 0 1.391912 1.194189 -1.181844 14 1 0 2.087261 1.198133 0.465072 15 1 0 1.391832 -1.194981 -1.181518 16 1 0 2.086724 -1.198682 0.465595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480207 0.000000 3 C 2.419499 1.344532 0.000000 4 C 2.724336 2.419499 1.480211 0.000000 5 H 1.099321 2.170774 2.764855 2.673915 0.000000 6 H 1.092392 2.174836 3.364575 3.814067 1.784679 7 H 2.216567 1.084228 2.136412 3.432125 3.025096 8 H 3.432127 2.136410 1.084228 2.216576 3.827215 9 H 2.674009 2.764905 2.170766 1.099320 2.180923 10 H 3.814061 3.364565 2.174829 1.092392 3.724910 11 C 1.737196 2.567451 2.938902 2.676197 2.274778 12 C 2.676120 2.938946 2.567582 1.737230 2.913955 13 H 2.279503 2.827317 3.347511 3.421168 3.117580 14 H 2.272515 3.458465 3.896698 3.419835 2.478187 15 H 3.421349 3.347871 2.827671 2.279492 3.863852 16 H 3.419498 3.896591 3.458541 2.272543 3.371357 6 7 8 9 10 6 H 0.000000 7 H 2.458758 0.000000 8 H 4.289461 2.520358 0.000000 9 H 3.724982 3.827265 3.025048 0.000000 10 H 4.901657 4.289443 2.458750 1.784684 0.000000 11 C 2.331066 3.339595 3.871315 2.914225 3.590235 12 C 3.590203 3.871365 3.339814 2.274762 2.331079 13 H 2.547344 3.295425 4.108676 3.863934 4.265927 14 H 2.599305 4.222336 4.885733 3.371986 4.301936 15 H 4.266210 4.109102 3.295904 3.117505 2.547145 16 H 4.301603 4.885651 4.222581 2.477980 2.599487 11 12 13 14 15 11 C 0.000000 12 C 1.521073 0.000000 13 H 1.094768 2.198316 0.000000 14 H 1.094081 2.200633 1.787696 0.000000 15 H 2.198326 1.094765 2.389170 2.986950 0.000000 16 H 2.200613 1.094080 2.987080 2.396815 1.787700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656842 4.2912277 2.6246225 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6223674982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.304250396041E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051366786 -0.016331900 -0.021757311 2 6 0.001739758 -0.002289781 -0.003942412 3 6 0.001750364 0.002288922 -0.003944239 4 6 0.051376260 0.016317702 -0.021743425 5 1 -0.001374581 0.001245025 -0.000488458 6 1 0.002089351 -0.000900309 -0.001405084 7 1 -0.002152144 0.001209173 0.003689493 8 1 -0.002150401 -0.001208909 0.003688424 9 1 -0.001376577 -0.001244523 -0.000488006 10 1 0.002090566 0.000899914 -0.001404463 11 6 -0.052109631 0.014028186 0.024139518 12 6 -0.052123196 -0.014012481 0.024124164 13 1 0.000202297 -0.001726046 0.000631866 14 1 0.000234092 -0.001673971 -0.000865073 15 1 0.000204160 0.001728108 0.000630230 16 1 0.000232896 0.001670891 -0.000865225 ------------------------------------------------------------------- Cartesian Forces: Max 0.052123196 RMS 0.016998818 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431192 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 = 2.61279 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162517 1.356843 0.453710 2 6 0 -1.243139 0.671856 -0.303155 3 6 0 -1.243450 -0.671311 -0.303192 4 6 0 -0.163117 -1.356838 0.453604 5 1 0 -0.154647 1.095286 1.523695 6 1 0 -0.179765 2.447356 0.365512 7 1 0 -1.902632 1.265531 -0.924923 8 1 0 -1.903246 -1.264641 -0.924967 9 1 0 -0.155222 -1.095466 1.523634 10 1 0 -0.180789 -2.447327 0.365211 11 6 0 1.301972 0.764639 -0.171348 12 6 0 1.301737 -0.765140 -0.171166 13 1 0 1.392130 1.187294 -1.179271 14 1 0 2.087698 1.191543 0.462113 15 1 0 1.392057 -1.188078 -1.178952 16 1 0 2.087156 -1.192104 0.462636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486538 0.000000 3 C 2.419654 1.343167 0.000000 4 C 2.713681 2.419655 1.486542 0.000000 5 H 1.101518 2.168291 2.764755 2.675458 0.000000 6 H 1.094209 2.174920 3.362242 3.805250 1.780481 7 H 2.221928 1.083502 2.138323 3.435559 3.013331 8 H 3.435559 2.138321 1.083502 2.221938 3.823977 9 H 2.675558 2.764805 2.168281 1.101518 2.190752 10 H 3.805244 3.362233 2.174913 1.094209 3.727315 11 C 1.698861 2.550210 2.925493 2.652870 2.259256 12 C 2.652795 2.925538 2.550336 1.698895 2.907712 13 H 2.261040 2.824518 3.341887 3.399660 3.115608 14 H 2.256293 3.456904 3.892616 3.400071 2.482807 15 H 3.399839 3.342250 2.824872 2.261037 3.861392 16 H 3.399741 3.892512 3.456972 2.256313 3.373971 6 7 8 9 10 6 H 0.000000 7 H 2.455647 0.000000 8 H 4.291229 2.530172 0.000000 9 H 3.727390 3.824027 3.013280 0.000000 10 H 4.894683 4.291213 2.455639 1.780485 0.000000 11 C 2.305493 3.329903 3.867731 2.907984 3.578157 12 C 3.578128 3.867784 3.330111 2.259246 2.305502 13 H 2.538693 3.305491 4.115358 3.861475 4.250880 14 H 2.593797 4.225172 4.887173 3.374599 4.289149 15 H 4.251161 4.115787 3.305964 3.115545 2.538502 16 H 4.288826 4.887095 4.225401 2.482603 2.593965 11 12 13 14 15 11 C 0.000000 12 C 1.529779 0.000000 13 H 1.096665 2.199192 0.000000 14 H 1.095849 2.201677 1.782688 0.000000 15 H 2.199201 1.096662 2.375372 2.973147 0.000000 16 H 2.201657 1.095849 2.973290 2.383646 1.782691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911045 4.3466670 2.6440543 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9044371652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.217682603122E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044963369 -0.014184995 -0.020294913 2 6 0.002406151 -0.001590376 -0.003164059 3 6 0.002416083 0.001589248 -0.003165904 4 6 0.044972947 0.014173404 -0.020283323 5 1 -0.000969531 0.001156824 -0.000630668 6 1 0.002039901 -0.000777678 -0.001441505 7 1 -0.001987075 0.001119378 0.003629488 8 1 -0.001985475 -0.001119210 0.003628529 9 1 -0.000971125 -0.001156316 -0.000630386 10 1 0.002040905 0.000777297 -0.001440832 11 6 -0.046294980 0.010996102 0.021855144 12 6 -0.046307937 -0.010982865 0.021841877 13 1 -0.000086412 -0.001636413 0.000670407 14 1 -0.000075417 -0.001548715 -0.000621231 15 1 -0.000085101 0.001638344 0.000668973 16 1 -0.000076303 0.001545971 -0.000621597 ------------------------------------------------------------------- Cartesian Forces: Max 0.046307937 RMS 0.015040162 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 = 0.000007284 at pt 19 Maximum DWI gradient std dev = 0.001509236 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 = 2.87408 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145998 1.351706 0.445981 2 6 0 -1.242077 0.671314 -0.304254 3 6 0 -1.242384 -0.670768 -0.304292 4 6 0 -0.146595 -1.351704 0.445880 5 1 0 -0.158436 1.100587 1.520725 6 1 0 -0.170330 2.444027 0.358590 7 1 0 -1.911810 1.270689 -0.908088 8 1 0 -1.912417 -1.269799 -0.908136 9 1 0 -0.159017 -1.100764 1.520666 10 1 0 -0.171350 -2.444000 0.358292 11 6 0 1.284824 0.768417 -0.163165 12 6 0 1.284585 -0.768912 -0.162987 13 1 0 1.391244 1.179873 -1.176267 14 1 0 2.086942 1.184652 0.459860 15 1 0 1.391176 -1.180648 -1.175955 16 1 0 2.086396 -1.185225 0.460380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492372 0.000000 3 C 2.419788 1.342082 0.000000 4 C 2.703410 2.419790 1.492376 0.000000 5 H 1.103762 2.165433 2.764657 2.677529 0.000000 6 H 1.096081 2.174975 3.360158 3.796809 1.776381 7 H 2.226692 1.082778 2.140551 3.438918 3.000398 8 H 3.438917 2.140548 1.082778 2.226700 3.820280 9 H 2.677634 2.764708 2.165422 1.103762 2.201350 10 H 3.796803 3.360149 2.174967 1.096081 3.730350 11 C 1.660885 2.532699 2.911692 2.629603 2.242503 12 C 2.629531 2.911739 2.532819 1.660916 2.900383 13 H 2.241502 2.820181 3.334848 3.377158 3.111521 14 H 2.239223 3.453947 3.887277 3.379643 2.484798 15 H 3.377336 3.335213 2.820534 2.241506 3.857124 16 H 3.379321 3.887176 3.454007 2.239236 3.374691 6 7 8 9 10 6 H 0.000000 7 H 2.452335 0.000000 8 H 4.293246 2.540488 0.000000 9 H 3.730427 3.820329 3.000344 0.000000 10 H 4.888026 4.293231 2.452326 1.776386 0.000000 11 C 2.279774 3.320491 3.864150 2.900655 3.565386 12 C 3.565360 3.864206 3.320686 2.242498 2.279780 13 H 2.528316 3.315168 4.121525 3.857209 4.234268 14 H 2.586804 4.227139 4.887802 3.375317 4.275197 15 H 4.234548 4.121957 3.315631 3.111469 2.528134 16 H 4.274885 4.887727 4.227351 2.484597 2.586958 11 12 13 14 15 11 C 0.000000 12 C 1.537329 0.000000 13 H 1.098634 2.199063 0.000000 14 H 1.097636 2.201847 1.777900 0.000000 15 H 2.199069 1.098631 2.360521 2.958821 0.000000 16 H 2.201827 1.097636 2.958976 2.369877 1.777904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178748 4.4042872 2.6637120 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2068185065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.142768176574E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036903502 -0.011230500 -0.017928539 2 6 0.002794817 -0.001056743 -0.002370683 3 6 0.002804009 0.001055481 -0.002372589 4 6 0.036912657 0.011222030 -0.017919535 5 1 -0.000633544 0.001086549 -0.000687663 6 1 0.001894094 -0.000604538 -0.001448320 7 1 -0.001783974 0.000983538 0.003467244 8 1 -0.001782507 -0.000983462 0.003466378 9 1 -0.000634748 -0.001086012 -0.000687533 10 1 0.001894876 0.000604212 -0.001447612 11 6 -0.038622224 0.007757596 0.018707013 12 6 -0.038634076 -0.007747456 0.018696195 13 1 -0.000269807 -0.001497787 0.000641199 14 1 -0.000286706 -0.001370828 -0.000377489 15 1 -0.000269038 0.001499484 0.000639978 16 1 -0.000287330 0.001368438 -0.000378045 ------------------------------------------------------------------- Cartesian Forces: Max 0.038634076 RMS 0.012508615 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814096 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13536 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129903 1.347004 0.437786 2 6 0 -1.240644 0.670873 -0.305209 3 6 0 -1.240947 -0.670328 -0.305248 4 6 0 -0.130495 -1.347005 0.437689 5 1 0 -0.161394 1.106842 1.516959 6 1 0 -0.159802 2.441064 0.350035 7 1 0 -1.921964 1.276172 -0.888565 8 1 0 -1.922562 -1.275281 -0.888617 9 1 0 -0.161982 -1.107016 1.516900 10 1 0 -0.160819 -2.441039 0.349742 11 6 0 1.267821 0.771463 -0.154786 12 6 0 1.267576 -0.771954 -0.154613 13 1 0 1.389417 1.171658 -1.172901 14 1 0 2.085072 1.177329 0.458484 15 1 0 1.389352 -1.172424 -1.172595 16 1 0 2.084523 -1.177915 0.459000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497645 0.000000 3 C 2.419948 1.341201 0.000000 4 C 2.694009 2.419951 1.497648 0.000000 5 H 1.106021 2.162208 2.764816 2.680885 0.000000 6 H 1.097981 2.175119 3.358427 3.789197 1.772530 7 H 2.230629 1.082076 2.143107 3.442291 2.985770 8 H 3.442289 2.143104 1.082076 2.230636 3.816153 9 H 2.680994 2.764866 2.162195 1.106022 2.213858 10 H 3.789192 3.358420 2.175110 1.097982 3.734951 11 C 1.623583 2.514984 2.897467 2.606573 2.224830 12 C 2.606505 2.897516 2.515095 1.623610 2.892401 13 H 2.221124 2.814409 3.326342 3.353774 3.105569 14 H 2.221560 3.449654 3.880660 3.358784 2.484340 15 H 3.353950 3.326708 2.814758 2.221132 3.851437 16 H 3.358474 3.880563 3.449706 2.221565 3.373949 6 7 8 9 10 6 H 0.000000 7 H 2.448738 0.000000 8 H 4.295673 2.551454 0.000000 9 H 3.735030 3.816200 2.985712 0.000000 10 H 4.882104 4.295660 2.448728 1.772535 0.000000 11 C 2.254002 3.311781 3.860857 2.892672 3.551863 12 C 3.551840 3.860916 3.311961 2.224828 2.254003 13 H 2.516109 3.325209 4.127656 3.851522 4.215834 14 H 2.578420 4.228551 4.887853 3.374570 4.260098 15 H 4.216110 4.128088 3.325658 3.105527 2.515934 16 H 4.259798 4.887782 4.228745 2.484142 2.578561 11 12 13 14 15 11 C 0.000000 12 C 1.543417 0.000000 13 H 1.100681 2.197586 0.000000 14 H 1.099421 2.200884 1.773523 0.000000 15 H 2.197590 1.100678 2.344083 2.943771 0.000000 16 H 2.200866 1.099422 2.943938 2.355244 1.773527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457036 4.4639967 2.6833064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5271510985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = 0.825486052412E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-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 0.027129991 -0.007424961 -0.014597334 2 6 0.002818030 -0.000634029 -0.001529881 3 6 0.002826317 0.000632812 -0.001531900 4 6 0.027137894 0.007420010 -0.014591058 5 1 -0.000382262 0.001042029 -0.000655865 6 1 0.001632346 -0.000379651 -0.001419977 7 1 -0.001535581 0.000784815 0.003165634 8 1 -0.001534248 -0.000784824 0.003164848 9 1 -0.000383105 -0.001041442 -0.000655864 10 1 0.001632892 0.000379423 -0.001419255 11 6 -0.028954773 0.004374064 0.014637668 12 6 -0.028964726 -0.004367579 0.014629524 13 1 -0.000327369 -0.001294314 0.000545485 14 1 -0.000383946 -0.001129329 -0.000142906 15 1 -0.000327108 0.001295661 0.000544491 16 1 -0.000384352 0.001127315 -0.000143611 ------------------------------------------------------------------- Cartesian Forces: Max 0.028964726 RMS 0.009376294 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627145 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39659 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114587 1.343341 0.428872 2 6 0 -1.238766 0.670512 -0.305912 3 6 0 -1.239063 -0.669969 -0.305953 4 6 0 -0.115174 -1.343345 0.428778 5 1 0 -0.163878 1.115495 1.512306 6 1 0 -0.147721 2.438973 0.338310 7 1 0 -1.934202 1.282029 -0.864448 8 1 0 -1.934790 -1.281138 -0.864507 9 1 0 -0.164472 -1.115664 1.512247 10 1 0 -0.148733 -2.438949 0.338023 11 6 0 1.251297 0.773413 -0.146124 12 6 0 1.251045 -0.773902 -0.145956 13 1 0 1.386990 1.162151 -1.169197 14 1 0 2.082139 1.169361 0.458443 15 1 0 1.386925 -1.162908 -1.168899 16 1 0 2.081588 -1.169962 0.458952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502126 0.000000 3 C 2.420295 1.340481 0.000000 4 C 2.686685 2.420299 1.502128 0.000000 5 H 1.108230 2.158543 2.765857 2.687433 0.000000 6 H 1.099868 2.175512 3.357323 3.783539 1.769215 7 H 2.233256 1.081455 2.146026 3.445849 2.968289 8 H 3.445846 2.146023 1.081455 2.233261 3.811721 9 H 2.687544 2.765906 2.158528 1.108230 2.231159 10 H 3.783534 3.357316 2.175503 1.099869 3.743426 11 C 1.587789 2.497305 2.882844 2.584264 2.206837 12 C 2.584201 2.882894 2.497407 1.587810 2.884729 13 H 2.200314 2.807412 3.316324 3.329794 3.098036 14 H 2.203803 3.444053 3.872702 3.338077 2.481557 15 H 3.329968 3.316689 2.807753 2.200325 3.845123 16 H 3.337780 3.872610 3.444095 2.203800 3.372682 6 7 8 9 10 6 H 0.000000 7 H 2.444721 0.000000 8 H 4.298791 2.563167 0.000000 9 H 3.743507 3.811765 2.968226 0.000000 10 H 4.877922 4.298780 2.444709 1.769218 0.000000 11 C 2.228455 3.304857 3.858549 2.884997 3.537479 12 C 3.537460 3.858611 3.305019 2.206836 2.228452 13 H 2.501637 3.337297 4.134817 3.845206 4.195006 14 H 2.568778 4.230098 4.887828 3.373292 4.243960 15 H 4.195278 4.135249 3.337727 3.098000 2.501468 16 H 4.243675 4.887761 4.230271 2.481363 2.568907 11 12 13 14 15 11 C 0.000000 12 C 1.547315 0.000000 13 H 1.102818 2.194038 0.000000 14 H 1.101170 2.198246 1.769886 0.000000 15 H 2.194038 1.102815 2.325059 2.927634 0.000000 16 H 2.198229 1.101171 2.927813 2.339323 1.769889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737367 4.5253608 2.7019891 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8581588897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400000685883E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015856935 -0.002834758 -0.010328308 2 6 0.002300632 -0.000275005 -0.000577598 3 6 0.002307656 0.000274097 -0.000579781 4 6 0.015862344 0.002833402 -0.010324603 5 1 -0.000227700 0.001029749 -0.000537972 6 1 0.001220883 -0.000110996 -0.001344086 7 1 -0.001214323 0.000487834 0.002650536 8 1 -0.001213149 -0.000487921 0.002649812 9 1 -0.000228232 -0.001029096 -0.000538060 10 1 0.001221175 0.000110900 -0.001343372 11 6 -0.017355258 0.001124143 0.009677147 12 6 -0.017362125 -0.001121640 0.009671645 13 1 -0.000231770 -0.000992331 0.000393123 14 1 -0.000352451 -0.000801818 0.000069969 15 1 -0.000231950 0.000993206 0.000392373 16 1 -0.000352668 0.000800235 0.000069176 ------------------------------------------------------------------- Cartesian Forces: Max 0.017362125 RMS 0.005713665 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005018949 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 = 3.65753 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101515 1.342913 0.418447 2 6 0 -1.236527 0.670241 -0.305727 3 6 0 -1.236817 -0.669698 -0.305771 4 6 0 -0.102098 -1.342917 0.418357 5 1 0 -0.166829 1.131616 1.506334 6 1 0 -0.133550 2.439516 0.318318 7 1 0 -1.951578 1.287616 -0.831539 8 1 0 -1.952149 -1.286725 -0.831608 9 1 0 -0.167429 -1.131774 1.506273 10 1 0 -0.134561 -2.439492 0.318042 11 6 0 1.236940 0.773399 -0.137066 12 6 0 1.236682 -0.773887 -0.136903 13 1 0 1.385623 1.150678 -1.164964 14 1 0 2.078273 1.160779 0.461379 15 1 0 1.385553 -1.151426 -1.164677 16 1 0 2.077719 -1.161400 0.461876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505048 0.000000 3 C 2.421571 1.339938 0.000000 4 C 2.685830 2.421576 1.505049 0.000000 5 H 1.110139 2.154225 2.770077 2.703923 0.000000 6 H 1.101631 2.176310 3.357662 3.783887 1.767227 7 H 2.233440 1.081169 2.149044 3.450002 2.945388 8 H 3.449997 2.149041 1.081169 2.233441 3.808111 9 H 2.704032 2.770122 2.154207 1.110140 2.263391 10 H 3.783882 3.357657 2.176300 1.101633 3.763761 11 C 1.557049 2.481356 2.868878 2.565211 2.190810 12 C 2.565157 2.868932 2.481445 1.557062 2.881148 13 H 2.180763 2.800854 3.305930 3.307300 3.089710 14 H 2.187805 3.437584 3.863804 3.320295 2.476543 15 H 3.307473 3.306292 2.801179 2.180772 3.841415 16 H 3.320020 3.863722 3.437615 2.187794 3.374435 6 7 8 9 10 6 H 0.000000 7 H 2.440137 0.000000 8 H 4.302848 2.574340 0.000000 9 H 3.763841 3.808149 2.945322 0.000000 10 H 4.879009 4.302839 2.440122 1.767229 0.000000 11 C 2.204896 3.303537 3.859636 2.881406 3.522898 12 C 3.522886 3.859704 3.303674 2.190808 2.204887 13 H 2.483771 3.356611 4.146418 3.841493 4.171282 14 H 2.558867 4.234079 4.889416 3.375023 4.228372 15 H 4.171548 4.146848 3.357007 3.089678 2.483609 16 H 4.228111 4.889359 4.234223 2.476355 2.558982 11 12 13 14 15 11 C 0.000000 12 C 1.547286 0.000000 13 H 1.104998 2.187017 0.000000 14 H 1.102743 2.192977 1.767727 0.000000 15 H 2.187012 1.104996 2.302104 2.910363 0.000000 16 H 2.192964 1.102745 2.910552 2.322180 1.767729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972981 4.5842521 2.7156220 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1566306911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165463302656E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.83D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004765865 0.001786739 -0.005694207 2 6 0.000897371 0.000046165 0.000587687 3 6 0.000902334 -0.000046349 0.000585411 4 6 0.004767496 -0.001785386 -0.005692320 5 1 -0.000158136 0.001036589 -0.000374733 6 1 0.000623080 0.000132302 -0.001187611 7 1 -0.000731730 0.000037225 0.001785429 8 1 -0.000730833 -0.000037406 0.001784746 9 1 -0.000158455 -0.001035895 -0.000374821 10 1 0.000623116 -0.000132273 -0.001186934 11 6 -0.005250596 -0.000925500 0.004421608 12 6 -0.005253244 0.000924502 0.004418216 13 1 0.000045960 -0.000539954 0.000228751 14 1 -0.000193842 -0.000368558 0.000235647 15 1 0.000045493 0.000540258 0.000228258 16 1 -0.000193878 0.000367539 0.000234874 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694207 RMS 0.002187142 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 = 0.000006303 at pt 33 Maximum DWI gradient std dev = 0.014495599 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 = 3.91545 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095996 1.350998 0.406077 2 6 0 -1.236295 0.670112 -0.301964 3 6 0 -1.236574 -0.669569 -0.302014 4 6 0 -0.096577 -1.350998 0.405991 5 1 0 -0.170992 1.165324 1.498724 6 1 0 -0.122486 2.446527 0.281504 7 1 0 -1.974391 1.287894 -0.794965 8 1 0 -1.974937 -1.287003 -0.795052 9 1 0 -0.171600 -1.165461 1.498661 10 1 0 -0.123498 -2.446498 0.281249 11 6 0 1.232180 0.771653 -0.129099 12 6 0 1.231918 -0.772146 -0.128945 13 1 0 1.393127 1.141164 -1.159456 14 1 0 2.074832 1.155181 0.471426 15 1 0 1.393040 -1.141910 -1.159181 16 1 0 2.074277 -1.155825 0.471898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505062 0.000000 3 C 2.425903 1.339681 0.000000 4 C 2.701996 2.425911 1.505061 0.000000 5 H 1.110846 2.150020 2.782977 2.744354 0.000000 6 H 1.102907 2.176386 3.360319 3.799653 1.767897 7 H 2.230438 1.081430 2.149195 3.454306 2.920323 8 H 3.454299 2.149192 1.081430 2.230434 3.811763 9 H 2.744453 2.783012 2.150002 1.110847 2.330785 10 H 3.799647 3.360315 2.176376 1.102908 3.811793 11 C 1.544702 2.476602 2.863872 2.560774 2.184874 12 C 2.560731 2.863934 2.476677 1.544708 2.893311 13 H 2.170808 2.805538 3.305948 3.298593 3.084311 14 H 2.180621 3.434674 3.859188 3.316659 2.469649 15 H 3.298765 3.306304 2.805835 2.170815 3.851491 16 H 3.316411 3.859119 3.434694 2.180606 3.388707 6 7 8 9 10 6 H 0.000000 7 H 2.435317 0.000000 8 H 4.304625 2.574897 0.000000 9 H 3.811868 3.811788 2.920260 0.000000 10 H 4.893025 4.304617 2.435299 1.767897 0.000000 11 C 2.192924 3.315415 3.868740 2.893547 3.516069 12 C 3.516067 3.868819 3.315523 2.184871 2.192913 13 H 2.465242 3.390362 4.168050 3.851555 4.152963 14 H 2.555748 4.244710 4.895799 3.389255 4.223850 15 H 4.153224 4.168476 3.390709 3.084279 2.465091 16 H 4.223619 4.895755 4.244821 2.469473 2.555856 11 12 13 14 15 11 C 0.000000 12 C 1.543798 0.000000 13 H 1.106380 2.179151 0.000000 14 H 1.103534 2.187586 1.767680 0.000000 15 H 2.179144 1.106379 2.283075 2.898335 0.000000 16 H 2.187578 1.103536 2.898524 2.311006 1.767681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962995 4.6135268 2.7083741 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165654151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587645456761E-03 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.84D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-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 0.000439149 0.003137409 -0.003417394 2 6 -0.000623637 0.000147097 0.001532709 3 6 -0.000621239 -0.000146648 0.001531035 4 6 0.000438866 -0.003135871 -0.003416200 5 1 -0.000068537 0.000932842 -0.000337136 6 1 0.000154767 0.000054935 -0.000940557 7 1 -0.000260176 -0.000240022 0.000835799 8 1 -0.000259779 0.000239767 0.000835230 9 1 -0.000068789 -0.000932242 -0.000337048 10 1 0.000154745 -0.000055004 -0.000940010 11 6 0.000131388 -0.000306961 0.001845303 12 6 0.000130732 0.000305201 0.001842938 13 1 0.000302432 -0.000149590 0.000178273 14 1 -0.000075992 -0.000070507 0.000304862 15 1 0.000301996 0.000149561 0.000177942 16 1 -0.000075923 0.000070034 0.000304254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417394 RMS 0.001135492 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029662192 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 = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16582 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094775 1.361799 0.393632 2 6 0 -1.239113 0.669996 -0.295354 3 6 0 -1.239386 -0.669452 -0.295409 4 6 0 -0.095357 -1.361794 0.393550 5 1 0 -0.173134 1.203706 1.490359 6 1 0 -0.118110 2.454501 0.240816 7 1 0 -1.991965 1.283951 -0.770861 8 1 0 -1.992494 -1.283057 -0.770963 9 1 0 -0.173753 -1.203822 1.490293 10 1 0 -0.119125 -2.454466 0.240582 11 6 0 1.233993 0.771148 -0.122957 12 6 0 1.233728 -0.771647 -0.122810 13 1 0 1.408907 1.137226 -1.152710 14 1 0 2.071811 1.153021 0.486029 15 1 0 1.408802 -1.137974 -1.152446 16 1 0 2.071257 -1.153682 0.486476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504262 0.000000 3 C 2.431233 1.339448 0.000000 4 C 2.723592 2.431241 1.504261 0.000000 5 H 1.110830 2.147075 2.799032 2.791205 0.000000 6 H 1.103583 2.174531 3.362124 3.819417 1.768862 7 H 2.227428 1.081589 2.146675 3.457302 2.903051 8 H 3.457294 2.146672 1.081589 2.227424 3.821994 9 H 2.791292 2.799057 2.147057 1.110831 2.407528 10 H 3.819411 3.362122 2.174522 1.103584 3.866146 11 C 1.543164 2.481170 2.867520 2.565812 2.184010 12 C 2.565779 2.867586 2.481235 1.543169 2.912661 13 H 2.168563 2.822299 3.318510 3.301338 3.081086 14 H 2.178583 3.436000 3.859544 3.321064 2.459883 15 H 3.301509 3.318857 2.822574 2.168570 3.869161 16 H 3.320837 3.859483 3.436012 2.178569 3.406222 6 7 8 9 10 6 H 0.000000 7 H 2.430023 0.000000 8 H 4.301901 2.567008 0.000000 9 H 3.866214 3.822005 2.902994 0.000000 10 H 4.908967 4.301896 2.430007 1.768862 0.000000 11 C 2.189564 3.330098 3.879419 2.912873 3.516771 12 C 3.516777 3.879504 3.330188 2.184006 2.189554 13 H 2.451307 3.425386 4.192020 3.869210 4.144442 14 H 2.559245 4.255725 4.902355 3.406731 4.227814 15 H 4.144697 4.192439 3.425696 3.081053 2.451171 16 H 4.227607 4.902319 4.255815 2.459722 2.559351 11 12 13 14 15 11 C 0.000000 12 C 1.542795 0.000000 13 H 1.106797 2.176047 0.000000 14 H 1.103916 2.185730 1.767812 0.000000 15 H 2.176040 1.106796 2.275200 2.893586 0.000000 16 H 2.185724 1.103918 2.893770 2.306703 1.767812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809435 4.6165028 2.6887113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094643224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= -0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138212594038E-03 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192733 0.002407802 -0.002750544 2 6 -0.000772145 0.000063608 0.001578302 3 6 -0.000771135 -0.000063368 0.001577531 4 6 0.000192357 -0.002406806 -0.002749813 5 1 -0.000013643 0.000741824 -0.000326846 6 1 0.000065645 -0.000061907 -0.000736926 7 1 -0.000217530 -0.000129491 0.000457169 8 1 -0.000217354 0.000129390 0.000456893 9 1 -0.000013847 -0.000741409 -0.000326697 10 1 0.000065677 0.000061768 -0.000736562 11 6 0.000516546 0.000001477 0.001323143 12 6 0.000515912 -0.000002560 0.001321373 13 1 0.000315852 -0.000064789 0.000180861 14 1 -0.000087337 -0.000042752 0.000275984 15 1 0.000315517 0.000064743 0.000180578 16 1 -0.000087247 0.000042469 0.000275555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750544 RMS 0.000917483 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025171970 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 = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42645 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093787 1.372067 0.380585 2 6 0 -1.242937 0.669844 -0.287908 3 6 0 -1.243206 -0.669300 -0.287965 4 6 0 -0.094372 -1.372058 0.380507 5 1 0 -0.174161 1.242249 1.480897 6 1 0 -0.114847 2.461008 0.199209 7 1 0 -2.008209 1.280063 -0.749322 8 1 0 -2.008727 -1.279168 -0.749431 9 1 0 -0.174790 -1.242348 1.480829 10 1 0 -0.115863 -2.460969 0.198993 11 6 0 1.236750 0.770951 -0.116922 12 6 0 1.236482 -0.771454 -0.116783 13 1 0 1.427567 1.134652 -1.144930 14 1 0 2.068122 1.150971 0.502658 15 1 0 1.427443 -1.135401 -1.144676 16 1 0 2.067567 -1.151645 0.503080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.436248 1.339144 0.000000 4 C 2.744125 2.436256 1.503510 0.000000 5 H 1.110854 2.144434 2.815271 2.837574 0.000000 6 H 1.104144 2.172128 3.362939 3.837406 1.769637 7 H 2.224896 1.082087 2.144317 3.460207 2.887738 8 H 3.460199 2.144315 1.082087 2.224892 3.833737 9 H 2.837651 2.815288 2.144418 1.110856 2.484597 10 H 3.837398 3.362938 2.172120 1.104145 3.919247 11 C 1.542460 2.487630 2.872935 2.571343 2.183075 12 C 2.571318 2.873002 2.487688 1.542464 2.932148 13 H 2.167506 2.842907 3.334915 3.305579 3.077674 14 H 2.176611 3.437962 3.860487 3.325203 2.448084 15 H 3.305746 3.335249 2.843162 2.167512 3.887414 16 H 3.324993 3.860430 3.437968 2.176600 3.422309 6 7 8 9 10 6 H 0.000000 7 H 2.424698 0.000000 8 H 4.298327 2.559232 0.000000 9 H 3.919310 3.833739 2.887687 0.000000 10 H 4.921977 4.298324 2.424684 1.769636 0.000000 11 C 2.187017 3.344978 3.890524 2.932341 3.517764 12 C 3.517776 3.890610 3.345056 2.183070 2.187010 13 H 2.438230 3.461532 4.217945 3.887453 4.137245 14 H 2.563909 4.266215 4.908564 3.422784 4.231797 15 H 4.137492 4.218350 3.461813 3.077640 2.438108 16 H 4.231610 4.908529 4.266288 2.447935 2.564013 11 12 13 14 15 11 C 0.000000 12 C 1.542405 0.000000 13 H 1.107019 2.174130 0.000000 14 H 1.104298 2.184273 1.767802 0.000000 15 H 2.174125 1.107018 2.270053 2.889926 0.000000 16 H 2.184269 1.104299 2.890102 2.302616 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664634 4.6144447 2.6679461 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857505655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = -0.715678601068E-03 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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=9.46D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136311 0.001726368 -0.002148663 2 6 -0.000645370 0.000060132 0.001280121 3 6 -0.000645059 -0.000060044 0.001279962 4 6 0.000135926 -0.001725797 -0.002148213 5 1 0.000000152 0.000566545 -0.000315015 6 1 0.000045172 -0.000124214 -0.000555406 7 1 -0.000156272 -0.000088321 0.000344760 8 1 -0.000156212 0.000088271 0.000344677 9 1 0.000000003 -0.000566297 -0.000314877 10 1 0.000045238 0.000124078 -0.000555196 11 6 0.000455549 0.000027058 0.001009406 12 6 0.000454953 -0.000027571 0.001008130 13 1 0.000256052 -0.000046366 0.000171466 14 1 -0.000091167 -0.000038265 0.000213958 15 1 0.000255800 0.000046339 0.000171225 16 1 -0.000091076 0.000038084 0.000213665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148663 RMS 0.000705546 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033012784 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68773 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092803 1.381665 0.367279 2 6 0 -1.247008 0.669682 -0.280282 3 6 0 -1.247276 -0.669139 -0.280338 4 6 0 -0.093390 -1.381654 0.367204 5 1 0 -0.174928 1.280328 1.470518 6 1 0 -0.111740 2.466077 0.157567 7 1 0 -2.024117 1.276510 -0.727422 8 1 0 -2.024630 -1.275614 -0.727532 9 1 0 -0.175566 -1.280416 1.470449 10 1 0 -0.112757 -2.466034 0.157364 11 6 0 1.239698 0.770751 -0.110859 12 6 0 1.239426 -0.771258 -0.110727 13 1 0 1.446979 1.132421 -1.136576 14 1 0 2.063972 1.148921 0.519893 15 1 0 1.446837 -1.133169 -1.136331 16 1 0 2.063417 -1.149605 0.520291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.440904 1.338821 0.000000 4 C 2.763319 2.440912 1.502811 0.000000 5 H 1.110922 2.141855 2.831227 2.882724 0.000000 6 H 1.104666 2.169695 3.363150 3.853481 1.770264 7 H 2.222476 1.082623 2.142176 3.462910 2.872360 8 H 3.462903 2.142174 1.082624 2.222471 3.845213 9 H 2.882795 2.831241 2.141839 1.110924 2.560744 10 H 3.853473 3.363150 2.169689 1.104667 3.970324 11 C 1.541879 2.494519 2.878723 2.576531 2.182106 12 C 2.576510 2.878786 2.494571 1.541882 2.951226 13 H 2.166710 2.864425 3.352278 3.309782 3.073987 14 H 2.174659 3.439846 3.861357 3.328864 2.435904 15 H 3.309944 3.352595 2.864663 2.166716 3.905221 16 H 3.328668 3.861300 3.439846 2.174649 3.437687 6 7 8 9 10 6 H 0.000000 7 H 2.419805 0.000000 8 H 4.294508 2.552125 0.000000 9 H 3.970383 3.845210 2.872312 0.000000 10 H 4.932112 4.294506 2.419793 1.770263 0.000000 11 C 2.184621 3.359825 3.901760 2.951405 3.518218 12 C 3.518234 3.901843 3.359894 2.182101 2.184615 13 H 2.425500 3.498095 4.244763 3.905254 4.129883 14 H 2.569028 4.276043 4.914378 3.438134 4.235266 15 H 4.130122 4.245148 3.498355 3.073951 2.425388 16 H 4.235096 4.914342 4.276104 2.435767 2.569131 11 12 13 14 15 11 C 0.000000 12 C 1.542009 0.000000 13 H 1.107188 2.172426 0.000000 14 H 1.104667 2.182806 1.767722 0.000000 15 H 2.172421 1.107187 2.265590 2.886498 0.000000 16 H 2.182804 1.104668 2.886667 2.298526 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537108 4.6108837 2.6477742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651686581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = -0.115126432215E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091565 0.001209138 -0.001582458 2 6 -0.000468536 0.000068210 0.000958559 3 6 -0.000468549 -0.000068201 0.000958718 4 6 0.000091217 -0.001208843 -0.001582189 5 1 0.000005496 0.000418105 -0.000293933 6 1 0.000031411 -0.000160802 -0.000395064 7 1 -0.000090790 -0.000069906 0.000268511 8 1 -0.000090769 0.000069881 0.000268524 9 1 0.000005391 -0.000417973 -0.000293833 10 1 0.000031488 0.000160701 -0.000394954 11 6 0.000330777 0.000038906 0.000744428 12 6 0.000330284 -0.000039088 0.000743560 13 1 0.000185337 -0.000036401 0.000150565 14 1 -0.000084784 -0.000031160 0.000149695 15 1 0.000185159 0.000036386 0.000150363 16 1 -0.000084695 0.000031047 0.000149509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582458 RMS 0.000516369 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045031145 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94905 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091825 1.390840 0.353832 2 6 0 -1.251042 0.669518 -0.272563 3 6 0 -1.251311 -0.668974 -0.272617 4 6 0 -0.092414 -1.390827 0.353759 5 1 0 -0.175598 1.318371 1.459319 6 1 0 -0.108733 2.469948 0.115825 7 1 0 -2.039570 1.273172 -0.705040 8 1 0 -2.040082 -1.272274 -0.705147 9 1 0 -0.176247 -1.318451 1.459248 10 1 0 -0.109749 -2.469902 0.115629 11 6 0 1.242604 0.770552 -0.104756 12 6 0 1.242329 -0.771060 -0.104631 13 1 0 1.466475 1.130310 -1.127825 14 1 0 2.059436 1.146923 0.537268 15 1 0 1.466316 -1.131058 -1.127590 16 1 0 2.058879 -1.147615 0.537644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 2.445338 1.338492 0.000000 4 C 2.781667 2.445346 1.502152 0.000000 5 H 1.111022 2.139394 2.847156 2.927274 0.000000 6 H 1.105173 2.167318 3.362916 3.868134 1.770756 7 H 2.220082 1.083149 2.140157 3.465453 2.856726 8 H 3.465446 2.140156 1.083150 2.220078 3.856508 9 H 2.927342 2.847170 2.139379 1.111024 2.636823 10 H 3.868125 3.362915 2.167312 1.105174 4.020056 11 C 1.541351 2.501328 2.884445 2.581485 2.181223 12 C 2.581466 2.884504 2.501375 1.541353 2.970215 13 H 2.165984 2.885950 3.369743 3.313814 3.070030 14 H 2.172802 3.441367 3.861921 3.332312 2.423829 15 H 3.313968 3.370042 2.886173 2.165990 3.922713 16 H 3.332127 3.861863 3.441363 2.172793 3.453037 6 7 8 9 10 6 H 0.000000 7 H 2.415413 0.000000 8 H 4.290493 2.545446 0.000000 9 H 4.020114 3.856505 2.856680 0.000000 10 H 4.939851 4.290491 2.415403 1.770755 0.000000 11 C 2.182365 3.374260 3.912753 2.970384 3.518234 12 C 3.518253 3.912830 3.374323 2.181218 2.182360 13 H 2.413002 3.534333 4.271652 3.922744 4.122159 14 H 2.574678 4.284987 4.919568 3.453461 4.238463 15 H 4.122391 4.272014 3.534576 3.069993 2.412898 16 H 4.238306 4.919529 4.285038 2.423701 2.574779 11 12 13 14 15 11 C 0.000000 12 C 1.541612 0.000000 13 H 1.107346 2.170801 0.000000 14 H 1.105017 2.181366 1.767601 0.000000 15 H 2.170796 1.107345 2.261369 2.883182 0.000000 16 H 2.181364 1.105018 2.883344 2.294538 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416809 4.6071123 2.6283936 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490704109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146051932612E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050015 0.000808124 -0.001062170 2 6 -0.000290294 0.000077317 0.000666030 3 6 -0.000290404 -0.000077344 0.000666258 4 6 0.000049726 -0.000807984 -0.001062024 5 1 0.000009518 0.000290473 -0.000272719 6 1 0.000019735 -0.000186952 -0.000253128 7 1 -0.000031700 -0.000056945 0.000196989 8 1 -0.000031682 0.000056933 0.000197038 9 1 0.000009451 -0.000290409 -0.000272659 10 1 0.000019814 0.000186890 -0.000253071 11 6 0.000200010 0.000050467 0.000507721 12 6 0.000199662 -0.000050491 0.000507188 13 1 0.000118072 -0.000028751 0.000126681 14 1 -0.000074985 -0.000024383 0.000090724 15 1 0.000117962 0.000028738 0.000126519 16 1 -0.000074899 0.000024317 0.000090625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062170 RMS 0.000351425 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066028713 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21038 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090865 1.399766 0.340309 2 6 0 -1.254889 0.669353 -0.264756 3 6 0 -1.255158 -0.668810 -0.264807 4 6 0 -0.091457 -1.399752 0.340238 5 1 0 -0.176190 1.356712 1.447325 6 1 0 -0.105838 2.472750 0.073881 7 1 0 -2.054363 1.269963 -0.682407 8 1 0 -2.054876 -1.269063 -0.682506 9 1 0 -0.176849 -1.356788 1.447253 10 1 0 -0.106853 -2.472701 0.073691 11 6 0 1.245338 0.770366 -0.098625 12 6 0 1.245059 -0.770875 -0.098506 13 1 0 1.485757 1.128251 -1.118764 14 1 0 2.054518 1.144969 0.554590 15 1 0 1.485582 -1.128999 -1.118536 16 1 0 2.053961 -1.145668 0.554947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501519 0.000000 3 C 2.449643 1.338163 0.000000 4 C 2.799519 2.449651 1.501518 0.000000 5 H 1.111133 2.137118 2.863268 2.971686 0.000000 6 H 1.105668 2.165002 3.362298 3.881678 1.771112 7 H 2.217684 1.083662 2.138214 3.467879 2.840918 8 H 3.467873 2.138212 1.083663 2.217679 3.867859 9 H 2.971752 2.863284 2.137105 1.111135 2.713501 10 H 3.881668 3.362297 2.164997 1.105669 4.068917 11 C 1.540859 2.507775 2.889865 2.586316 2.180483 12 C 2.586298 2.889919 2.507819 1.540862 2.989343 13 H 2.165261 2.907070 3.386928 3.317693 3.065791 14 H 2.171062 3.442342 3.862016 3.335680 2.412026 15 H 3.317841 3.387210 2.907281 2.165266 3.940036 16 H 3.335504 3.861956 3.442333 2.171054 3.468691 6 7 8 9 10 6 H 0.000000 7 H 2.411518 0.000000 8 H 4.286262 2.539027 0.000000 9 H 4.068975 3.867860 2.840873 0.000000 10 H 4.945452 4.286259 2.411509 1.771111 0.000000 11 C 2.180263 3.387983 3.923213 2.989505 3.517897 12 C 3.517918 3.923283 3.388040 2.180478 2.180259 13 H 2.400678 3.569726 4.298083 3.940066 4.114026 14 H 2.580934 4.292865 4.923930 3.469097 4.241501 15 H 4.114252 4.298423 3.569956 3.065752 2.400581 16 H 4.241357 4.923885 4.292908 2.411906 2.581035 11 12 13 14 15 11 C 0.000000 12 C 1.541241 0.000000 13 H 1.107505 2.169226 0.000000 14 H 1.105347 2.179959 1.767451 0.000000 15 H 2.169221 1.107504 2.257250 2.879925 0.000000 16 H 2.179958 1.105348 2.880082 2.290638 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296565 4.6038765 2.6098631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376246026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = -0.165857634821E-02 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013848 0.000482528 -0.000597201 2 6 -0.000134981 0.000085626 0.000405672 3 6 -0.000135079 -0.000085665 0.000405821 4 6 0.000013633 -0.000482472 -0.000597147 5 1 0.000012980 0.000177228 -0.000252979 6 1 0.000009886 -0.000206439 -0.000126901 7 1 0.000016745 -0.000045910 0.000130945 8 1 0.000016775 0.000045905 0.000130988 9 1 0.000012941 -0.000177195 -0.000252952 10 1 0.000009965 0.000206406 -0.000126870 11 6 0.000086733 0.000060602 0.000298478 12 6 0.000086536 -0.000060566 0.000298236 13 1 0.000058733 -0.000022305 0.000102898 14 1 -0.000063739 -0.000018461 0.000039130 15 1 0.000058684 0.000022289 0.000102781 16 1 -0.000063661 0.000018430 0.000039101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597201 RMS 0.000211578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109187621 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47172 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089929 1.408498 0.326733 2 6 0 -1.258498 0.669191 -0.256861 3 6 0 -1.258768 -0.668647 -0.256909 4 6 0 -0.090523 -1.408483 0.326662 5 1 0 -0.176696 1.395422 1.434508 6 1 0 -0.103064 2.474503 0.031728 7 1 0 -2.068439 1.266853 -0.659621 8 1 0 -2.068953 -1.265950 -0.659714 9 1 0 -0.177366 -1.395498 1.434434 10 1 0 -0.104078 -2.474451 0.031539 11 6 0 1.247858 0.770198 -0.092471 12 6 0 1.247576 -0.770708 -0.092355 13 1 0 1.504730 1.126224 -1.109421 14 1 0 2.049223 1.143054 0.571808 15 1 0 1.504547 -1.126974 -1.109195 16 1 0 2.048662 -1.143756 0.572154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.453845 1.337838 0.000000 4 C 2.816980 2.453852 1.500903 0.000000 5 H 1.111245 2.135050 2.879610 3.016062 0.000000 6 H 1.106150 2.162744 3.361302 3.894190 1.771336 7 H 2.215278 1.084168 2.136330 3.470206 2.824996 8 H 3.470200 2.136328 1.084169 2.215274 3.879344 9 H 3.016130 2.879629 2.135037 1.111247 2.790920 10 H 3.894179 3.361300 2.162739 1.106151 4.116978 11 C 1.540400 2.513771 2.894907 2.591058 2.179891 12 C 2.591041 2.894958 2.513813 1.540403 3.008652 13 H 2.164522 2.927656 3.403713 3.321431 3.061248 14 H 2.169445 3.442710 3.861585 3.339004 2.400553 15 H 3.321575 3.403983 2.927860 2.164527 3.957207 16 H 3.338832 3.861522 3.442698 2.169438 3.484723 6 7 8 9 10 6 H 0.000000 7 H 2.408127 0.000000 8 H 4.281799 2.532804 0.000000 9 H 4.117039 3.879348 2.824950 0.000000 10 H 4.948953 4.281795 2.408119 1.771334 0.000000 11 C 2.178319 3.400904 3.933052 3.008811 3.517222 12 C 3.517246 3.933116 3.400959 2.179887 2.178315 13 H 2.388531 3.604114 4.323881 3.957237 4.105473 14 H 2.587814 4.299637 4.927405 3.485121 4.244400 15 H 4.105698 4.324205 3.604337 3.061206 2.388439 16 H 4.244264 4.927355 4.299672 2.400438 2.587915 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.107666 2.167695 0.000000 14 H 1.105655 2.178586 1.767282 0.000000 15 H 2.167690 1.107665 2.253198 2.876712 0.000000 16 H 2.178585 1.105656 2.876866 2.286810 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174288 4.6014120 2.5921892 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308972543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-IRC-30 steps.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) = -0.175964374830E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016399 0.000211434 -0.000190206 2 6 -0.000011159 0.000092993 0.000175623 3 6 -0.000011210 -0.000093028 0.000175638 4 6 -0.000016523 -0.000211436 -0.000190224 5 1 0.000015883 0.000075267 -0.000233870 6 1 0.000001759 -0.000219739 -0.000015117 7 1 0.000055114 -0.000036444 0.000072224 8 1 0.000055148 0.000036435 0.000072245 9 1 0.000015872 -0.000075251 -0.000233886 10 1 0.000001841 0.000219746 -0.000015097 11 6 -0.000001448 0.000068631 0.000115767 12 6 -0.000001510 -0.000068600 0.000115786 13 1 0.000008360 -0.000016737 0.000080603 14 1 -0.000052061 -0.000013415 -0.000005029 15 1 0.000008359 0.000016725 0.000080562 16 1 -0.000052024 0.000013420 -0.000005016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233886 RMS 0.000105548 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228054665 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73308 # OF POINTS ALONG THE PATH = 52 # 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 -5.73308 2 -0.11452 -5.47172 3 -0.11432 -5.21038 4 -0.11401 -4.94905 5 -0.11358 -4.68773 6 -0.11300 -4.42645 7 -0.11226 -4.16582 8 -0.11120 -3.91545 9 -0.10886 -3.65753 10 -0.10460 -3.39659 11 -0.09858 -3.13536 12 -0.09109 -2.87408 13 -0.08243 -2.61279 14 -0.07290 -2.35149 15 -0.06274 -2.09021 16 -0.05222 -1.82892 17 -0.04158 -1.56765 18 -0.03114 -1.30638 19 -0.02126 -1.04511 20 -0.01249 -0.78384 21 -0.00557 -0.52256 22 -0.00131 -0.26129 23 0.00000 0.00000 24 -0.00099 0.26115 25 -0.00332 0.52232 26 -0.00628 0.78350 27 -0.00946 1.04471 28 -0.01264 1.30595 29 -0.01570 1.56722 30 -0.01858 1.82850 31 -0.02125 2.08980 32 -0.02369 2.35111 33 -0.02590 2.61243 34 -0.02788 2.87374 35 -0.02965 3.13506 36 -0.03123 3.39637 37 -0.03261 3.65769 38 -0.03382 3.91900 39 -0.03487 4.18030 40 -0.03578 4.44160 41 -0.03657 4.70290 42 -0.03725 4.96420 43 -0.03782 5.22550 44 -0.03832 5.48680 45 -0.03874 5.74810 46 -0.03910 6.00940 47 -0.03941 6.27070 48 -0.03967 6.53199 49 -0.03989 6.79327 50 -0.04008 7.05453 51 -0.04024 7.31577 52 -0.04037 7.57698 53 -0.04049 7.83815 -------------------------------------------------------------------------- Total number of points: 52 Total number of gradient calculations: 53 Total number of Hessian calculations: 53 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089929 1.408498 0.326733 2 6 0 -1.258498 0.669191 -0.256861 3 6 0 -1.258768 -0.668647 -0.256909 4 6 0 -0.090523 -1.408483 0.326662 5 1 0 -0.176696 1.395422 1.434508 6 1 0 -0.103064 2.474503 0.031728 7 1 0 -2.068439 1.266853 -0.659621 8 1 0 -2.068953 -1.265950 -0.659714 9 1 0 -0.177366 -1.395498 1.434434 10 1 0 -0.104078 -2.474451 0.031539 11 6 0 1.247858 0.770198 -0.092471 12 6 0 1.247576 -0.770708 -0.092355 13 1 0 1.504730 1.126224 -1.109421 14 1 0 2.049223 1.143054 0.571808 15 1 0 1.504547 -1.126974 -1.109195 16 1 0 2.048662 -1.143756 0.572154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.453845 1.337838 0.000000 4 C 2.816980 2.453852 1.500903 0.000000 5 H 1.111245 2.135050 2.879610 3.016062 0.000000 6 H 1.106150 2.162744 3.361302 3.894190 1.771336 7 H 2.215278 1.084168 2.136330 3.470206 2.824996 8 H 3.470200 2.136328 1.084169 2.215274 3.879344 9 H 3.016130 2.879629 2.135037 1.111247 2.790920 10 H 3.894179 3.361300 2.162739 1.106151 4.116978 11 C 1.540400 2.513771 2.894907 2.591058 2.179891 12 C 2.591041 2.894958 2.513813 1.540403 3.008652 13 H 2.164522 2.927656 3.403713 3.321431 3.061248 14 H 2.169445 3.442710 3.861585 3.339004 2.400553 15 H 3.321575 3.403983 2.927860 2.164527 3.957207 16 H 3.338832 3.861522 3.442698 2.169438 3.484723 6 7 8 9 10 6 H 0.000000 7 H 2.408127 0.000000 8 H 4.281799 2.532804 0.000000 9 H 4.117039 3.879348 2.824950 0.000000 10 H 4.948953 4.281795 2.408119 1.771334 0.000000 11 C 2.178319 3.400904 3.933052 3.008811 3.517222 12 C 3.517246 3.933116 3.400959 2.179887 2.178315 13 H 2.388531 3.604114 4.323881 3.957237 4.105473 14 H 2.587814 4.299637 4.927405 3.485121 4.244400 15 H 4.105698 4.324205 3.604337 3.061206 2.388439 16 H 4.244264 4.927355 4.299672 2.400438 2.587915 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.107666 2.167695 0.000000 14 H 1.105655 2.178586 1.767282 0.000000 15 H 2.167690 1.107665 2.253198 2.876712 0.000000 16 H 2.178585 1.105656 2.876866 2.286810 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174288 4.6014120 2.5921892 ********************************************************************** 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 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156310 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254888 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 0.871403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859088 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243538 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871627 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254887 2 C -0.156310 3 C -0.156307 4 C -0.254888 5 H 0.140913 6 H 0.128597 7 H 0.134608 8 H 0.134608 9 H 0.140912 10 H 0.128597 11 C -0.243537 12 C -0.243538 13 H 0.128373 14 H 0.122245 15 H 0.128370 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C -0.021702 3 C -0.021700 4 C 0.014621 11 C 0.007081 12 C 0.007078 APT charges: 1 1 C -0.254887 2 C -0.156310 3 C -0.156307 4 C -0.254888 5 H 0.140913 6 H 0.128597 7 H 0.134608 8 H 0.134608 9 H 0.140912 10 H 0.128597 11 C -0.243537 12 C -0.243538 13 H 0.128373 14 H 0.122245 15 H 0.128370 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C -0.021702 3 C -0.021700 4 C 0.014621 11 C 0.007081 12 C 0.007078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0001 Z= 0.2494 Tot= 0.5167 N-N= 1.465308972543D+02 E-N=-2.511308858671D+02 KE=-2.116453136973D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.003 41.015 2.546 0.000 21.043 This type of calculation cannot be archived. NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:42:26 2016.