Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040567/Gau-44101.inp" -scrdir="/home/scan-user-1/run/10040567/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 44102. 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: ES64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.469231.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45705 -0.68969 -0.25392 H 1.98501 -1.24521 0.51102 H 1.29419 -1.24217 -1.17143 C 1.45592 0.69208 -0.25412 H 1.29158 1.24409 -1.17165 H 1.9829 1.24878 0.5106 C -1.26095 0.70448 -0.28502 H -1.84765 1.22125 -1.04404 C -1.25967 -0.70664 -0.28502 H -1.84549 -1.22449 -1.04398 C -0.38092 1.41 0.50971 H -0.26804 2.48047 0.40073 H -0.06492 1.04026 1.48021 C -0.37824 -1.41053 0.50963 H -0.06309 -1.04034 1.48023 H -0.26366 -2.48085 0.40077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457050 -0.689687 -0.253915 2 1 0 1.985012 -1.245205 0.511018 3 1 0 1.294192 -1.242174 -1.171432 4 6 0 1.455922 0.692078 -0.254123 5 1 0 1.291578 1.244085 -1.171649 6 1 0 1.982903 1.248780 0.510603 7 6 0 -1.260951 0.704484 -0.285019 8 1 0 -1.847648 1.221249 -1.044043 9 6 0 -1.259667 -0.706642 -0.285024 10 1 0 -1.845488 -1.224485 -1.043984 11 6 0 -0.380920 1.410000 0.509711 12 1 0 -0.268043 2.480468 0.400731 13 1 0 -0.064916 1.040257 1.480210 14 6 0 -0.378239 -1.410531 0.509627 15 1 0 -0.063093 -1.040340 1.480230 16 1 0 -0.263663 -2.480851 0.400769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082805 0.000000 3 H 1.083329 1.818758 0.000000 4 C 1.381765 2.149056 2.146845 0.000000 5 H 2.146879 3.083632 2.486260 1.083316 0.000000 6 H 2.149108 2.493986 3.083572 1.082789 1.818770 7 C 3.054867 3.869268 3.332261 2.717077 2.755483 8 H 3.898334 4.815692 3.994476 3.437669 3.141901 9 C 2.716948 3.384032 2.755850 3.054799 3.331710 10 H 3.437583 4.134149 3.142315 3.898256 3.993910 11 C 2.893086 3.556367 3.558970 2.114910 2.377341 12 H 3.668023 4.355348 4.332475 2.568896 2.536423 13 H 2.883795 3.219453 3.753381 2.332828 2.985629 14 C 2.114450 2.369027 2.377252 2.892823 3.558365 15 H 2.332606 2.275099 2.985678 2.883862 3.753158 16 H 2.568605 2.568174 2.536346 3.667879 4.332023 6 7 8 9 10 6 H 0.000000 7 C 3.384060 0.000000 8 H 4.134102 1.089668 0.000000 9 C 3.869232 1.411127 2.153740 0.000000 10 H 4.815637 2.153749 2.445735 1.089664 0.000000 11 C 2.369315 1.379784 2.145010 2.425690 3.391082 12 H 2.568246 2.147147 2.483577 3.407528 4.278108 13 H 2.275342 2.158536 3.095601 2.755928 3.830280 14 C 3.556252 2.425682 3.391065 1.379799 2.145027 15 H 3.219681 2.755971 3.830323 2.158533 3.095561 16 H 4.355373 3.407528 4.278088 2.147127 2.483533 11 12 13 14 15 11 C 0.000000 12 H 1.081906 0.000000 13 H 1.085558 1.811282 0.000000 14 C 2.820532 3.894082 2.654537 0.000000 15 H 2.654635 3.688280 2.080598 1.085554 0.000000 16 H 3.894142 4.961321 3.688210 1.081925 1.811225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992166 3.8660935 2.4555611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0464827840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860192592 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-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 -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280296 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862554 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268483 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865336 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850789 0.000000 0.000000 0.000000 14 C 0.000000 4.268414 0.000000 0.000000 15 H 0.000000 0.000000 0.850798 0.000000 16 H 0.000000 0.000000 0.000000 0.865346 Mulliken charges: 1 1 C -0.280296 2 H 0.137446 3 H 0.143854 4 C -0.280348 5 H 0.143858 6 H 0.137454 7 C -0.153871 8 H 0.137500 9 C -0.153936 10 H 0.137505 11 C -0.268483 12 H 0.134664 13 H 0.149211 14 C -0.268414 15 H 0.149202 16 H 0.134654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.000964 7 C -0.016371 9 C -0.016431 11 C 0.015393 14 C 0.015442 APT charges: 1 1 C -0.280296 2 H 0.137446 3 H 0.143854 4 C -0.280348 5 H 0.143858 6 H 0.137454 7 C -0.153871 8 H 0.137500 9 C -0.153936 10 H 0.137505 11 C -0.268483 12 H 0.134664 13 H 0.149211 14 C -0.268414 15 H 0.149202 16 H 0.134654 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.000964 7 C -0.016371 9 C -0.016431 11 C 0.015393 14 C 0.015442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0002 Z= 0.1477 Tot= 0.5519 N-N= 1.440464827840D+02 E-N=-2.461430132322D+02 KE=-2.102703686907D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.488 -0.004 60.151 7.640 0.008 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001456 -0.000006360 0.000001513 2 1 0.000007944 0.000001917 -0.000002277 3 1 -0.000008669 -0.000003828 -0.000001504 4 6 -0.000032167 0.000008339 0.000010971 5 1 0.000009691 0.000001388 -0.000007177 6 1 0.000002660 -0.000003690 -0.000000248 7 6 0.000015899 -0.000022618 0.000008644 8 1 -0.000001421 -0.000000596 0.000001825 9 6 0.000015146 0.000031797 0.000004843 10 1 0.000001231 0.000001028 -0.000000230 11 6 0.000009639 -0.000026112 -0.000018475 12 1 -0.000006888 0.000005186 0.000005135 13 1 -0.000006080 0.000004992 0.000000248 14 6 -0.000008056 0.000005791 -0.000006084 15 1 -0.000001937 0.000003820 0.000004853 16 1 0.000001554 -0.000001055 -0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032167 RMS 0.000010385 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 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499840 -0.682347 -0.256141 2 1 0 2.001391 -1.247863 0.519640 3 1 0 1.310772 -1.244826 -1.162915 4 6 0 1.498717 0.684813 -0.256346 5 1 0 1.308170 1.246759 -1.163129 6 1 0 1.999273 1.251464 0.519229 7 6 0 -1.232704 0.710352 -0.278504 8 1 0 -1.815783 1.218624 -1.046461 9 6 0 -1.231410 -0.712464 -0.278508 10 1 0 -1.813630 -1.221807 -1.046404 11 6 0 -0.371580 1.414866 0.518502 12 1 0 -0.246617 2.483670 0.408447 13 1 0 -0.024974 1.036392 1.475480 14 6 0 -0.368899 -1.415387 0.518421 15 1 0 -0.023147 -1.036403 1.475499 16 1 0 -0.242229 -2.484019 0.408483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083142 0.000000 3 H 1.083682 1.818778 0.000000 4 C 1.367161 2.142445 2.140256 0.000000 5 H 2.140284 3.087945 2.491586 1.083673 0.000000 6 H 2.142489 2.499328 3.087897 1.083129 1.818784 7 C 3.067068 3.864066 3.327788 2.731629 2.743416 8 H 3.902776 4.806980 3.982147 3.448934 3.126257 9 C 2.731507 3.372639 2.743769 3.066995 3.327246 10 H 3.448857 4.124022 3.126659 3.902695 3.981592 11 C 2.915576 3.566667 3.568113 2.152063 2.382793 12 H 3.676337 4.357779 4.335471 2.593072 2.533211 13 H 2.877088 3.199626 3.734876 2.333338 2.963745 14 C 2.151622 2.376203 2.382704 2.915320 3.567518 15 H 2.333114 2.248808 2.963783 2.877141 3.734647 16 H 2.592788 2.564034 2.533121 3.676191 4.335021 6 7 8 9 10 6 H 0.000000 7 C 3.372663 0.000000 8 H 4.123969 1.089992 0.000000 9 C 3.864028 1.422816 2.158783 0.000000 10 H 4.806923 2.158792 2.440432 1.089988 0.000000 11 C 2.376477 1.368610 2.138538 2.429005 3.388286 12 H 2.564103 2.142177 2.485836 3.414234 4.278162 13 H 2.249056 2.154384 3.098450 2.755078 3.828661 14 C 3.566558 2.428994 3.388266 1.368620 2.138550 15 H 3.199839 2.755123 3.828704 2.154386 3.098419 16 H 4.357801 3.414235 4.278143 2.142159 2.485795 11 12 13 14 15 11 C 0.000000 12 H 1.081697 0.000000 13 H 1.085903 1.811712 0.000000 14 C 2.830254 3.902523 2.654329 0.000000 15 H 2.654424 3.685030 2.072795 1.085897 0.000000 16 H 3.902581 4.967691 3.684966 1.081715 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): 4.3834340 3.8274478 2.4373260 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9253604991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.049996 0.000041 0.007905 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111880919705 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 0.010453723 0.002416288 -0.004162220 2 1 -0.000447245 -0.000019485 0.000056574 3 1 -0.000371821 -0.000026048 0.000289091 4 6 0.010418570 -0.002394146 -0.004151143 5 1 -0.000352587 0.000022935 0.000283300 6 1 -0.000452735 0.000016914 0.000058808 7 6 0.000160552 0.002544544 0.000631737 8 1 0.000232705 -0.000163796 -0.000291509 9 6 0.000163941 -0.002535196 0.000628255 10 1 0.000234922 0.000164715 -0.000293611 11 6 -0.010080191 0.003772087 0.003804339 12 1 -0.000429260 0.000217025 0.000285433 13 1 0.000491296 -0.000058580 -0.000620215 14 6 -0.010097507 -0.003812047 0.003818980 15 1 0.000495994 0.000068474 -0.000616039 16 1 -0.000420360 -0.000213684 0.000278220 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453723 RMS 0.003360730 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 = 0.000023861 at pt 19 Maximum DWI gradient std dev = 0.034126135 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.26112 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517175 -0.677299 -0.263029 2 1 0 1.994937 -1.249925 0.522187 3 1 0 1.303950 -1.246926 -1.159716 4 6 0 1.516002 0.679802 -0.263215 5 1 0 1.301594 1.248826 -1.159987 6 1 0 1.992721 1.253500 0.521842 7 6 0 -1.232125 0.714981 -0.277123 8 1 0 -1.812000 1.216031 -1.052459 9 6 0 -1.230820 -0.717085 -0.277131 10 1 0 -1.809804 -1.219191 -1.052447 11 6 0 -0.388730 1.420910 0.524219 12 1 0 -0.256126 2.488440 0.414219 13 1 0 -0.014802 1.034452 1.467248 14 6 0 -0.386083 -1.421480 0.524168 15 1 0 -0.012960 -1.034379 1.467261 16 1 0 -0.251610 -2.488784 0.414180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082922 0.000000 3 H 1.083506 1.818315 0.000000 4 C 1.357102 2.137774 2.135640 0.000000 5 H 2.135642 3.090985 2.495752 1.083494 0.000000 6 H 2.137791 2.503426 3.090982 1.082915 1.818304 7 C 3.081768 3.861823 3.325616 2.748388 2.735722 8 H 3.910410 4.801376 3.973261 3.462087 3.115623 9 C 2.748319 3.365759 2.735826 3.081642 3.325261 10 H 3.462025 4.117823 3.115724 3.910249 3.972841 11 C 2.941890 3.579836 3.580244 2.190273 2.392354 12 H 3.691229 4.365125 4.343278 2.621169 2.537964 13 H 2.875918 3.185995 3.720850 2.337443 2.946391 14 C 2.189949 2.387193 2.392101 2.941647 3.579827 15 H 2.337247 2.229635 2.946258 2.875880 3.720686 16 H 2.620819 2.567763 2.537543 3.690969 4.342829 6 7 8 9 10 6 H 0.000000 7 C 3.365707 0.000000 8 H 4.117734 1.090161 0.000000 9 C 3.861707 1.432067 2.162370 0.000000 10 H 4.801227 2.162374 2.435223 1.090159 0.000000 11 C 2.387329 1.360809 2.133914 2.433578 3.387545 12 H 2.567874 2.139086 2.488154 3.421022 4.279200 13 H 2.229781 2.150992 3.100292 2.754894 3.827506 14 C 3.579697 2.433581 3.387544 1.360820 2.133920 15 H 3.186058 2.754905 3.827516 2.150991 3.100279 16 H 4.365009 3.421026 4.279193 2.139083 2.488137 11 12 13 14 15 11 C 0.000000 12 H 1.081344 0.000000 13 H 1.085576 1.811405 0.000000 14 C 2.842391 3.913624 2.656850 0.000000 15 H 2.656873 3.684872 2.068831 1.085584 0.000000 16 H 3.913645 4.977226 3.684863 1.081350 1.811416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607282 3.7813034 2.4149602 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312994657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000352 0.000001 -0.000117 Rot= 1.000000 -0.000001 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109548686285 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016018879 0.003396418 -0.006367766 2 1 -0.000432386 -0.000089039 0.000079344 3 1 -0.000380353 -0.000084176 0.000286850 4 6 0.016009095 -0.003365671 -0.006358035 5 1 -0.000379042 0.000085416 0.000284620 6 1 -0.000434615 0.000087883 0.000080333 7 6 0.000036576 0.003471512 0.000851778 8 1 0.000277220 -0.000218442 -0.000430376 9 6 0.000042992 -0.003472013 0.000850746 10 1 0.000277843 0.000219376 -0.000431270 11 6 -0.015313585 0.005868590 0.005786966 12 1 -0.000834483 0.000402218 0.000506097 13 1 0.000632944 -0.000050574 -0.000720776 14 6 -0.015320304 -0.005899705 0.005796654 15 1 0.000632254 0.000051573 -0.000721221 16 1 -0.000833033 -0.000403367 0.000506056 ------------------------------------------------------------------- Cartesian Forces: Max 0.016018879 RMS 0.005110058 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 = 0.000017205 at pt 45 Maximum DWI gradient std dev = 0.020808524 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.52226 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534897 -0.673451 -0.270053 2 1 0 1.991119 -1.251736 0.523536 3 1 0 1.299927 -1.248712 -1.157457 4 6 0 1.533716 0.675989 -0.270231 5 1 0 1.297581 1.250612 -1.157732 6 1 0 1.988884 1.255304 0.523202 7 6 0 -1.232107 0.718764 -0.276158 8 1 0 -1.808980 1.213462 -1.058056 9 6 0 -1.230795 -0.720869 -0.276167 10 1 0 -1.806780 -1.216613 -1.058054 11 6 0 -0.405688 1.427376 0.530452 12 1 0 -0.268419 2.494058 0.421306 13 1 0 -0.006957 1.033817 1.459987 14 6 0 -0.403046 -1.427980 0.530409 15 1 0 -0.005120 -1.033729 1.460002 16 1 0 -0.263888 -2.494421 0.421268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082744 0.000000 3 H 1.083338 1.817552 0.000000 4 C 1.349440 2.134340 2.132205 0.000000 5 H 2.132209 3.093445 2.499325 1.083333 0.000000 6 H 2.134352 2.507041 3.093441 1.082738 1.817543 7 C 3.097516 3.861550 3.325485 2.766160 2.731182 8 H 3.919553 4.797852 3.967050 3.476084 3.108381 9 C 2.766105 3.361856 2.731272 3.097380 3.325143 10 H 3.476028 4.114207 3.108463 3.919377 3.966635 11 C 2.969874 3.594770 3.594386 2.228669 2.404649 12 H 3.709857 4.375721 4.354369 2.651658 2.547916 13 H 2.878387 3.176948 3.710647 2.344220 2.932793 14 C 2.228379 2.400653 2.404402 2.969639 3.593996 15 H 2.344043 2.215731 2.932654 2.878342 3.710495 16 H 2.651317 2.576778 2.547485 3.709589 4.353930 6 7 8 9 10 6 H 0.000000 7 C 3.361791 0.000000 8 H 4.114110 1.090354 0.000000 9 C 3.861422 1.439633 2.165013 0.000000 10 H 4.797688 2.165016 2.430076 1.090353 0.000000 11 C 2.400758 1.354887 2.130339 2.438522 3.387785 12 H 2.576880 2.137012 2.490334 3.427592 4.280670 13 H 2.215853 2.148127 3.101628 2.755164 3.826791 14 C 3.594634 2.438524 3.387784 1.354895 2.130343 15 H 3.176998 2.755173 3.826799 2.148125 3.101618 16 H 4.375593 3.427595 4.280666 2.137010 2.490322 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.085316 1.810945 0.000000 14 C 2.855357 3.925863 2.661098 0.000000 15 H 2.661119 3.686935 2.067546 1.085321 0.000000 16 H 3.925879 4.988481 3.686925 1.081006 1.810954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353616 3.7316832 2.3907841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4977755176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106586258032 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-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 0.018582875 0.002864305 -0.007358840 2 1 -0.000203773 -0.000099299 -0.000002965 3 1 -0.000180162 -0.000094400 0.000200013 4 6 0.018572833 -0.002827825 -0.007351997 5 1 -0.000178987 0.000094535 0.000199840 6 1 -0.000205355 0.000098899 -0.000001979 7 6 -0.000419354 0.003232411 0.000643655 8 1 0.000230261 -0.000234103 -0.000448268 9 6 -0.000414032 -0.003233308 0.000642445 10 1 0.000230558 0.000234821 -0.000449127 11 6 -0.017283923 0.006983611 0.006925076 12 1 -0.001226933 0.000537865 0.000698096 13 1 0.000504745 0.000056471 -0.000663974 14 6 -0.017287772 -0.007018611 0.006933816 15 1 0.000504661 -0.000055342 -0.000663896 16 1 -0.001225643 -0.000540030 0.000698105 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582875 RMS 0.005836787 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 = 0.000010757 at pt 45 Maximum DWI gradient std dev = 0.011164131 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.78341 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552891 -0.670697 -0.277160 2 1 0 1.990465 -1.253266 0.523492 3 1 0 1.298951 -1.250210 -1.156306 4 6 0 1.551702 0.673269 -0.277332 5 1 0 1.296614 1.252113 -1.156582 6 1 0 1.988213 1.256835 0.523169 7 6 0 -1.232572 0.721759 -0.275543 8 1 0 -1.806868 1.210975 -1.063064 9 6 0 -1.231255 -0.723865 -0.275553 10 1 0 -1.804665 -1.214120 -1.063071 11 6 0 -0.422384 1.434100 0.537050 12 1 0 -0.283926 2.500494 0.429797 13 1 0 -0.001820 1.034701 1.454068 14 6 0 -0.419744 -1.434737 0.537014 15 1 0 0.000016 -1.034601 1.454085 16 1 0 -0.279382 -2.500886 0.429759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082544 0.000000 3 H 1.083152 1.816569 0.000000 4 C 1.343966 2.131988 2.129848 0.000000 5 H 2.129849 3.095320 2.502325 1.083148 0.000000 6 H 2.131996 2.510102 3.095318 1.082540 1.816561 7 C 3.114120 3.863567 3.327615 2.784697 2.730254 8 H 3.930180 4.796810 3.963867 3.490916 3.105163 9 C 2.784655 3.361283 2.730332 3.113975 3.327285 10 H 3.490867 4.113603 3.105226 3.929990 3.963456 11 C 2.999137 3.611643 3.610536 2.266958 2.420012 12 H 3.732310 4.390029 4.369097 2.684830 2.563817 13 H 2.884902 3.173321 3.704981 2.354106 2.923815 14 C 2.266700 2.417070 2.419772 2.998909 3.610169 15 H 2.353945 2.208100 2.923672 2.884849 3.704836 16 H 2.684502 2.591823 2.563382 3.732038 4.368666 6 7 8 9 10 6 H 0.000000 7 C 3.361206 0.000000 8 H 4.113499 1.090567 0.000000 9 C 3.863432 1.445624 2.166820 0.000000 10 H 4.796634 2.166822 2.425097 1.090566 0.000000 11 C 2.417146 1.350608 2.127661 2.443646 3.388829 12 H 2.591915 2.135728 2.492156 3.433867 4.282483 13 H 2.208201 2.145749 3.102454 2.756021 3.826674 14 C 3.611511 2.443648 3.388828 1.350613 2.127663 15 H 3.173360 2.756027 3.826680 2.145748 3.102447 16 H 4.389895 3.433869 4.282481 2.135727 2.492147 11 12 13 14 15 11 C 0.000000 12 H 1.080680 0.000000 13 H 1.085042 1.810322 0.000000 14 C 2.868839 3.939034 2.667166 0.000000 15 H 2.667182 3.691434 2.069303 1.085047 0.000000 16 H 3.939045 5.001382 3.691425 1.080684 1.810330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080103 3.6791910 2.3651381 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2275905505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103404200748 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=6.20D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019262384 0.002108765 -0.007598166 2 1 0.000078515 -0.000093455 -0.000105973 3 1 0.000076701 -0.000087027 0.000088428 4 6 0.019253361 -0.002071367 -0.007592370 5 1 0.000077201 0.000087617 0.000088337 6 1 0.000077233 0.000093625 -0.000105222 7 6 -0.000806867 0.002654961 0.000421453 8 1 0.000155675 -0.000227451 -0.000408075 9 6 -0.000802961 -0.002656549 0.000420399 10 1 0.000155809 0.000227996 -0.000408773 11 6 -0.017518397 0.007269136 0.007296217 12 1 -0.001538928 0.000614271 0.000828458 13 1 0.000293983 0.000180948 -0.000528642 14 6 -0.017519864 -0.007304084 0.007303863 15 1 0.000294025 -0.000180304 -0.000528570 16 1 -0.001537871 -0.000617080 0.000828635 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262384 RMS 0.005979922 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 = 0.000006172 at pt 34 Maximum DWI gradient std dev = 0.007660855 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.04458 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571001 -0.668732 -0.284282 2 1 0 1.992803 -1.254559 0.522164 3 1 0 1.300852 -1.251456 -1.156216 4 6 0 1.569805 0.671339 -0.284449 5 1 0 1.298518 1.253366 -1.156491 6 1 0 1.990538 1.258132 0.521848 7 6 0 -1.233389 0.724119 -0.275147 8 1 0 -1.805583 1.208585 -1.067444 9 6 0 -1.232068 -0.726226 -0.275158 10 1 0 -1.803379 -1.211725 -1.067459 11 6 0 -0.438806 1.440862 0.543811 12 1 0 -0.302432 2.507525 0.439443 13 1 0 0.000800 1.037016 1.449550 14 6 0 -0.436167 -1.441532 0.543783 15 1 0 0.002638 -1.036910 1.449568 16 1 0 -0.297877 -2.507950 0.439408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082342 0.000000 3 H 1.082967 1.815424 0.000000 4 C 1.340072 2.130408 2.128252 0.000000 5 H 2.128253 3.096709 2.504824 1.082964 0.000000 6 H 2.130413 2.512693 3.096708 1.082339 1.815417 7 C 3.131249 3.867711 3.331899 2.803705 2.732658 8 H 3.941952 4.798090 3.963536 3.506416 3.105700 9 C 2.803674 3.363727 2.732730 3.131097 3.331576 10 H 3.506373 4.115791 3.105754 3.941751 3.963126 11 C 3.029100 3.630219 3.628371 2.304929 2.438130 12 H 3.757943 4.407746 4.387093 2.720453 2.585142 13 H 2.895043 3.174813 3.703681 2.366906 2.919303 14 C 2.304698 2.436252 2.437900 3.028880 3.628021 15 H 2.366760 2.206401 2.919160 2.894985 3.703540 16 H 2.720139 2.612480 2.584710 3.757670 4.386669 6 7 8 9 10 6 H 0.000000 7 C 3.363640 0.000000 8 H 4.115682 1.090801 0.000000 9 C 3.867569 1.450346 2.167979 0.000000 10 H 4.797906 2.167980 2.420312 1.090800 0.000000 11 C 2.436305 1.347507 2.125600 2.448724 3.390350 12 H 2.612562 2.134914 2.493474 3.439771 4.284439 13 H 2.206486 2.143760 3.102855 2.757463 3.827170 14 C 3.630092 2.448724 3.390350 1.347511 2.125601 15 H 3.174843 2.757467 3.827173 2.143759 3.102850 16 H 4.407609 3.439773 4.284439 2.134914 2.493468 11 12 13 14 15 11 C 0.000000 12 H 1.080398 0.000000 13 H 1.084761 1.809602 0.000000 14 C 2.882395 3.952697 2.674799 0.000000 15 H 2.674812 3.698166 2.073926 1.084765 0.000000 16 H 3.952705 5.015476 3.698158 1.080401 1.809610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798586 3.6249116 2.3386156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9307287493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000421 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100224196788 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018873901 0.001466907 -0.007408278 2 1 0.000331698 -0.000081615 -0.000197191 3 1 0.000308646 -0.000073871 -0.000014314 4 6 0.018865964 -0.001430553 -0.007403545 5 1 0.000308813 0.000074794 -0.000014326 6 1 0.000330623 0.000082272 -0.000196596 7 6 -0.001062945 0.002058045 0.000274729 8 1 0.000082994 -0.000211316 -0.000345867 9 6 -0.001060286 -0.002060063 0.000273887 10 1 0.000083031 0.000211693 -0.000346431 11 6 -0.016868596 0.007026445 0.007167565 12 1 -0.001751140 0.000637427 0.000896159 13 1 0.000087939 0.000288869 -0.000378194 14 6 -0.016868517 -0.007059708 0.007174084 15 1 0.000088118 -0.000288660 -0.000378087 16 1 -0.001750243 -0.000640667 0.000896405 ------------------------------------------------------------------- Cartesian Forces: Max 0.018873901 RMS 0.005805800 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= -0.0001541547 Current lowest Hessian eigenvalue = 0.0000210739 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003510 at pt 34 Maximum DWI gradient std dev = 0.005494010 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.30579 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589135 -0.667316 -0.291373 2 1 0 1.997813 -1.255656 0.519724 3 1 0 1.305286 -1.252490 -1.157075 4 6 0 1.587931 0.669958 -0.291536 5 1 0 1.302953 1.254412 -1.157351 6 1 0 1.995536 1.259239 0.519415 7 6 0 -1.234462 0.725978 -0.274871 8 1 0 -1.805014 1.206287 -1.071219 9 6 0 -1.233139 -0.728088 -0.274883 10 1 0 -1.802810 -1.209423 -1.071240 11 6 0 -0.454965 1.447507 0.550600 12 1 0 -0.323575 2.514916 0.449961 13 1 0 0.001231 1.040594 1.446359 14 6 0 -0.452325 -1.448209 0.550577 15 1 0 0.003071 -1.040487 1.446379 16 1 0 -0.319010 -2.515380 0.449929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082146 0.000000 3 H 1.082793 1.814183 0.000000 4 C 1.337275 2.129351 2.127171 0.000000 5 H 2.127171 3.097717 2.506903 1.082790 0.000000 6 H 2.129355 2.514896 3.097717 1.082144 1.814177 7 C 3.148688 3.873739 3.338105 2.822998 2.737971 8 H 3.954591 4.801432 3.965719 3.522446 3.109532 9 C 2.822976 3.368795 2.738041 3.148531 3.337786 10 H 3.522409 4.120442 3.109580 3.954382 3.965307 11 C 3.059369 3.650228 3.647551 2.342477 2.458588 12 H 3.786111 4.428422 4.407846 2.758177 2.611113 13 H 2.908282 3.180841 3.706301 2.382282 2.918819 14 C 2.342271 2.457887 2.458370 3.059156 3.647215 15 H 2.382149 2.209973 2.918678 2.908221 3.706165 16 H 2.757877 2.638076 2.610688 3.785839 4.407430 6 7 8 9 10 6 H 0.000000 7 C 3.368701 0.000000 8 H 4.120327 1.091052 0.000000 9 C 3.873593 1.454066 2.168639 0.000000 10 H 4.801241 2.168641 2.415712 1.091052 0.000000 11 C 2.457920 1.345222 2.123939 2.453608 3.392099 12 H 2.638148 2.134337 2.494225 3.445255 4.286361 13 H 2.210041 2.142091 3.102930 2.759453 3.828244 14 C 3.650106 2.453608 3.392099 1.345225 2.123939 15 H 3.180867 2.759454 3.828245 2.142091 3.102927 16 H 4.428284 3.445256 4.286362 2.134338 2.494221 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 H 1.084472 1.808849 0.000000 14 C 2.895718 3.966492 2.683706 0.000000 15 H 2.683716 3.706809 2.081081 1.084474 0.000000 16 H 3.966497 5.030298 3.706801 1.080165 1.808856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517740 3.5696698 2.3116544 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6157611010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971638485589E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017913665 0.001003203 -0.006987978 2 1 0.000524981 -0.000068856 -0.000263233 3 1 0.000483635 -0.000060062 -0.000094847 4 6 0.017906978 -0.000968953 -0.006984197 5 1 0.000483621 0.000061227 -0.000094825 6 1 0.000524069 0.000069871 -0.000262753 7 6 -0.001208905 0.001550125 0.000203998 8 1 0.000023712 -0.000192060 -0.000281546 9 6 -0.001207209 -0.001552382 0.000203382 10 1 0.000023689 0.000192292 -0.000281991 11 6 -0.015793192 0.006490783 0.006752003 12 1 -0.001864247 0.000619421 0.000909950 13 1 -0.000077724 0.000366566 -0.000242876 14 6 -0.015792140 -0.006521584 0.006757436 15 1 -0.000077438 -0.000366697 -0.000242736 16 1 -0.001863493 -0.000622894 0.000910213 ------------------------------------------------------------------- Cartesian Forces: Max 0.017913665 RMS 0.005467442 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 = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004119818 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56702 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607248 -0.666275 -0.298408 2 1 0 2.005118 -1.256592 0.516372 3 1 0 1.311848 -1.253349 -1.158745 4 6 0 1.606039 0.668952 -0.298567 5 1 0 1.309514 1.255285 -1.159020 6 1 0 2.002831 1.260189 0.516068 7 6 0 -1.235738 0.727447 -0.274643 8 1 0 -1.805041 1.204068 -1.074453 9 6 0 -1.234414 -0.729558 -0.274656 10 1 0 -1.802838 -1.207203 -1.074480 11 6 0 -0.470887 1.453941 0.557332 12 1 0 -0.346914 2.522452 0.461064 13 1 0 -0.000163 1.045229 1.444355 14 6 0 -0.468246 -1.454673 0.557315 15 1 0 0.001681 -1.045124 1.444376 16 1 0 -0.342340 -2.522959 0.461036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081961 0.000000 3 H 1.082634 1.812912 0.000000 4 C 1.335227 2.128640 2.126427 0.000000 5 H 2.126427 3.098440 2.508635 1.082632 0.000000 6 H 2.128642 2.516782 3.098439 1.081959 1.812907 7 C 3.166322 3.881399 3.345950 2.842479 2.745731 8 H 3.967890 4.806546 3.970013 3.538900 3.116123 9 C 2.842466 3.376100 2.745800 3.166160 3.345635 10 H 3.538867 4.127200 3.116168 3.967674 3.969600 11 C 3.089701 3.671412 3.667763 2.379578 2.480958 12 H 3.816219 4.451549 4.430796 2.797593 2.640859 13 H 2.924078 3.190718 3.712271 2.399843 2.921803 14 C 2.379393 2.481621 2.480751 3.089494 3.667439 15 H 2.399722 2.218033 2.921666 2.924016 3.712140 16 H 2.797307 2.667829 2.640443 3.815950 4.430387 6 7 8 9 10 6 H 0.000000 7 C 3.375998 0.000000 8 H 4.127080 1.091316 0.000000 9 C 3.881248 1.457006 2.168918 0.000000 10 H 4.806348 2.168919 2.411272 1.091315 0.000000 11 C 2.481637 1.343494 2.122529 2.458220 3.393905 12 H 2.667889 2.133851 2.494411 3.450292 4.288116 13 H 2.218086 2.140697 3.102774 2.761927 3.829832 14 C 3.671294 2.458220 3.393906 1.343495 2.122529 15 H 3.190740 2.761927 3.829832 2.140697 3.102772 16 H 4.451412 3.450293 4.288118 2.133852 2.494409 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.084175 1.808117 0.000000 14 C 2.908616 3.980140 2.693595 0.000000 15 H 2.693602 3.716991 2.090353 1.084177 0.000000 16 H 3.980142 5.045414 3.716983 1.079980 1.808122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243349 3.5140399 2.2845502 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2893476947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942852734594E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 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 0.016672936 0.000686095 -0.006455276 2 1 0.000655441 -0.000056861 -0.000303008 3 1 0.000597788 -0.000047483 -0.000150972 4 6 0.016667508 -0.000654431 -0.006452309 5 1 0.000597689 0.000048787 -0.000150930 6 1 0.000654667 0.000058106 -0.000302628 7 6 -0.001284454 0.001148691 0.000184466 8 1 -0.000019794 -0.000172523 -0.000224338 9 6 -0.001283433 -0.001151063 0.000184074 10 1 -0.000019860 0.000172639 -0.000224685 11 6 -0.014533294 0.005821673 0.006196264 12 1 -0.001890492 0.000573146 0.000882726 13 1 -0.000196760 0.000412445 -0.000133618 14 6 -0.014531666 -0.005849717 0.006200711 15 1 -0.000196403 -0.000412825 -0.000133460 16 1 -0.001889874 -0.000576681 0.000882982 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672936 RMS 0.005052096 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 = 0.000001076 at pt 34 Maximum DWI gradient std dev = 0.003253055 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82827 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625336 -0.665492 -0.305375 2 1 0 2.014367 -1.257392 0.512292 3 1 0 1.320148 -1.254062 -1.161084 4 6 0 1.624121 0.668203 -0.305531 5 1 0 1.317811 1.256016 -1.161358 6 1 0 2.012070 1.261007 0.511992 7 6 0 -1.237192 0.728609 -0.274417 8 1 0 -1.805551 1.201917 -1.077232 9 6 0 -1.235867 -0.730724 -0.274430 10 1 0 -1.803349 -1.205051 -1.077263 11 6 0 -0.486601 1.460109 0.563964 12 1 0 -0.371986 2.529947 0.472502 13 1 0 -0.003055 1.050707 1.443372 14 6 0 -0.483958 -1.460871 0.563951 15 1 0 -0.001207 -1.050608 1.443395 16 1 0 -0.367404 -2.530501 0.472476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081790 0.000000 3 H 1.082494 1.811667 0.000000 4 C 1.333695 2.128155 2.125905 0.000000 5 H 2.125905 3.098954 2.510080 1.082493 0.000000 6 H 2.128156 2.518400 3.098954 1.081788 1.811663 7 C 3.184108 3.890469 3.355168 2.862120 2.755516 8 H 3.981704 4.813166 3.976036 3.555704 3.124964 9 C 2.862114 3.385312 2.755585 3.183944 3.354855 10 H 3.555674 4.135745 3.125006 3.981483 3.975622 11 C 3.119969 3.693552 3.688747 2.416255 2.504854 12 H 3.847755 4.476629 4.455406 2.838287 2.673540 13 H 2.941957 3.203783 3.721024 2.419230 2.927705 14 C 2.416088 2.507130 2.504658 3.119769 3.688434 15 H 2.419122 2.229855 2.927573 2.941895 3.720896 16 H 2.838014 2.700968 2.673134 3.847489 4.455006 6 7 8 9 10 6 H 0.000000 7 C 3.385202 0.000000 8 H 4.135621 1.091588 0.000000 9 C 3.890315 1.459333 2.168901 0.000000 10 H 4.812962 2.168902 2.406969 1.091587 0.000000 11 C 2.507130 1.342148 2.121277 2.462529 3.395663 12 H 2.701017 2.133375 2.494083 3.454877 4.289613 13 H 2.229894 2.139542 3.102467 2.764808 3.831853 14 C 3.693438 2.462529 3.395664 1.342150 2.121278 15 H 3.203804 2.764807 3.831853 2.139541 3.102465 16 H 4.476493 3.454877 4.289616 2.133376 2.494082 11 12 13 14 15 11 C 0.000000 12 H 1.079841 0.000000 13 H 1.083874 1.807443 0.000000 14 C 2.920981 3.993436 2.704196 0.000000 15 H 2.704202 3.728336 2.101316 1.083876 0.000000 16 H 3.993437 5.060450 3.728329 1.079842 1.807447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978937 3.4583840 2.2574828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9562398735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916197164904E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015318737 0.000472067 -0.005878644 2 1 0.000731998 -0.000046016 -0.000320819 3 1 0.000659687 -0.000036679 -0.000185476 4 6 0.015314469 -0.000443161 -0.005876362 5 1 0.000659560 0.000038040 -0.000185430 6 1 0.000731350 0.000047392 -0.000320517 7 6 -0.001321141 0.000842574 0.000193568 8 1 -0.000049025 -0.000153765 -0.000177261 9 6 -0.001320583 -0.000844995 0.000193363 10 1 -0.000049117 0.000153794 -0.000177524 11 6 -0.013217116 0.005114740 0.005589138 12 1 -0.001846716 0.000509946 0.000827338 13 1 -0.000275540 0.000430357 -0.000050915 14 6 -0.013215199 -0.005140012 0.005592721 15 1 -0.000275137 -0.000430899 -0.000050751 16 1 -0.001846226 -0.000513383 0.000827572 ------------------------------------------------------------------- Cartesian Forces: Max 0.015318737 RMS 0.004609099 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727563 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.08954 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643414 -0.664889 -0.312271 2 1 0 2.025267 -1.258074 0.507639 3 1 0 1.329851 -1.254655 -1.163966 4 6 0 1.642195 0.667634 -0.312425 5 1 0 1.327513 1.256628 -1.164239 6 1 0 2.022962 1.261710 0.507343 7 6 0 -1.238827 0.729531 -0.274162 8 1 0 -1.806446 1.199824 -1.079643 9 6 0 -1.237501 -0.731649 -0.274175 10 1 0 -1.804246 -1.202958 -1.079677 11 6 0 -0.502138 1.465981 0.570476 12 1 0 -0.398338 2.537248 0.484060 13 1 0 -0.007194 1.056826 1.443261 14 6 0 -0.499493 -1.466774 0.570467 15 1 0 -0.005339 -1.056735 1.443287 16 1 0 -0.393749 -2.537850 0.484037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081634 0.000000 3 H 1.082372 1.810490 0.000000 4 C 1.332523 2.127816 2.125528 0.000000 5 H 2.125528 3.099317 2.511284 1.082371 0.000000 6 H 2.127817 2.519785 3.099317 1.081633 1.810487 7 C 3.202057 3.900782 3.365539 2.881940 2.766978 8 H 3.995942 4.821074 3.983458 3.572810 3.135615 9 C 2.881940 3.396176 2.767049 3.201890 3.365228 10 H 3.572784 4.145815 3.135656 3.995715 3.983043 11 C 3.150118 3.716477 3.710301 2.452557 2.529958 12 H 3.880279 4.503208 4.481199 2.879864 2.708401 13 H 2.961537 3.219480 3.732059 2.440162 2.936056 14 C 2.452406 2.534150 2.529772 3.149923 3.709996 15 H 2.440065 2.244847 2.935928 2.961476 3.731935 16 H 2.879605 2.736790 2.708007 3.880018 4.480806 6 7 8 9 10 6 H 0.000000 7 C 3.396060 0.000000 8 H 4.145687 1.091864 0.000000 9 C 3.900624 1.461181 2.168656 0.000000 10 H 4.820865 2.168656 2.402784 1.091864 0.000000 11 C 2.534135 1.341075 2.120130 2.466530 3.397312 12 H 2.736828 2.132876 2.493318 3.459017 4.290803 13 H 2.244872 2.138594 3.102064 2.768011 3.834219 14 C 3.716367 2.466530 3.397313 1.341076 2.120131 15 H 3.219500 2.768009 3.834218 2.138593 3.102063 16 H 4.503075 3.459018 4.290806 2.132877 2.493319 11 12 13 14 15 11 C 0.000000 12 H 1.079747 0.000000 13 H 1.083574 1.806851 0.000000 14 C 2.932756 4.006231 2.715268 0.000000 15 H 2.715273 3.740492 2.113562 1.083575 0.000000 16 H 4.006231 5.075099 3.740485 1.079748 1.806855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726542 3.4029105 2.2305520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6196689572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891804131958E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-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 0.013945457 0.000326930 -0.005297196 2 1 0.000766744 -0.000036399 -0.000322251 3 1 0.000681426 -0.000027715 -0.000202779 4 6 0.013942190 -0.000300775 -0.005295476 5 1 0.000681302 0.000029073 -0.000202738 6 1 0.000766212 0.000037829 -0.000322013 7 6 -0.001339094 0.000613990 0.000215972 8 1 -0.000066746 -0.000136063 -0.000140243 9 6 -0.001338847 -0.000616427 0.000215908 10 1 -0.000066852 0.000136032 -0.000140436 11 6 -0.011913109 0.004422232 0.004980150 12 1 -0.001750307 0.000438813 0.000754633 13 1 -0.000323883 0.000425867 0.000009232 14 6 -0.011911105 -0.004444818 0.004983010 15 1 -0.000323457 -0.000426503 0.000009394 16 1 -0.001749932 -0.000442067 0.000754834 ------------------------------------------------------------------- Cartesian Forces: Max 0.013945457 RMS 0.004165949 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 = 0.002442566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35082 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661509 -0.664415 -0.319098 2 1 0 2.037591 -1.258649 0.502534 3 1 0 1.340691 -1.255145 -1.167281 4 6 0 1.660286 0.667194 -0.319251 5 1 0 1.338351 1.257140 -1.167555 6 1 0 2.035278 1.262308 0.502242 7 6 0 -1.240658 0.730264 -0.273857 8 1 0 -1.807645 1.197786 -1.081769 9 6 0 -1.239332 -0.732385 -0.273869 10 1 0 -1.805446 -1.200921 -1.081806 11 6 0 -0.517524 1.471543 0.576860 12 1 0 -0.425538 2.544230 0.495563 13 1 0 -0.012407 1.063394 1.443904 14 6 0 -0.514876 -1.472364 0.576854 15 1 0 -0.010546 -1.063314 1.443932 16 1 0 -0.420943 -2.544883 0.495544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081495 0.000000 3 H 1.082267 1.809410 0.000000 4 C 1.331609 2.127571 2.125249 0.000000 5 H 2.125249 3.099569 2.512287 1.082265 0.000000 6 H 2.127572 2.520958 3.099569 1.081495 1.809407 7 C 3.220210 3.912221 3.376896 2.901985 2.779853 8 H 4.010547 4.830106 3.992018 3.590196 3.147725 9 C 2.901990 3.408516 2.779925 3.220041 3.376587 10 H 3.590173 4.157211 3.147766 4.010317 3.991601 11 C 3.180132 3.740065 3.732267 2.488543 2.556017 12 H 3.913418 4.530888 4.507757 2.921960 2.744789 13 H 2.982532 3.237368 3.744968 2.462436 2.946490 14 C 2.488406 2.562476 2.555841 3.179943 3.731971 15 H 2.462349 2.262576 2.946367 2.982474 3.744849 16 H 2.921714 2.774678 2.744407 3.913162 4.507371 6 7 8 9 10 6 H 0.000000 7 C 3.408395 0.000000 8 H 4.157079 1.092141 0.000000 9 C 3.912061 1.462650 2.168235 0.000000 10 H 4.829893 2.168235 2.398708 1.092141 0.000000 11 C 2.562449 1.340200 2.119057 2.470232 3.398820 12 H 2.774705 2.132346 2.492209 3.462730 4.291666 13 H 2.262589 2.137820 3.101606 2.771446 3.836837 14 C 3.739957 2.470231 3.398821 1.340200 2.119058 15 H 3.237389 2.771443 3.836835 2.137819 3.101605 16 H 4.530758 3.462730 4.291669 2.132347 2.492211 11 12 13 14 15 11 C 0.000000 12 H 1.079690 0.000000 13 H 1.083278 1.806351 0.000000 14 C 2.943908 4.018410 2.726595 0.000000 15 H 2.726598 3.753132 2.126709 1.083280 0.000000 16 H 4.018409 5.089115 3.753125 1.079690 1.806354 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487332 3.3477244 2.2038067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2817646916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869695648405E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012605682 0.000227403 -0.004732853 2 1 0.000770925 -0.000028052 -0.000312439 3 1 0.000674467 -0.000020477 -0.000207222 4 6 0.012603243 -0.000203893 -0.004731584 5 1 0.000674362 0.000021790 -0.000207187 6 1 0.000770497 0.000029481 -0.000312258 7 6 -0.001349629 0.000445706 0.000242246 8 1 -0.000075781 -0.000119395 -0.000111918 9 6 -0.001349577 -0.000448146 0.000242289 10 1 -0.000075895 0.000119325 -0.000112056 11 6 -0.010657491 0.003769879 0.004395360 12 1 -0.001617136 0.000366442 0.000672953 13 1 -0.000350843 0.000404584 0.000051887 14 6 -0.010655544 -0.003789936 0.004397622 15 1 -0.000350417 -0.000405272 0.000052037 16 1 -0.001616863 -0.000369439 0.000673123 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605682 RMS 0.003737685 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 = 0.002326836 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61210 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679656 -0.664036 -0.325860 2 1 0 2.051172 -1.259126 0.497068 3 1 0 1.352463 -1.255551 -1.170940 4 6 0 1.678430 0.666848 -0.326011 5 1 0 1.350121 1.257569 -1.171212 6 1 0 2.048852 1.262809 0.496780 7 6 0 -1.242717 0.730848 -0.273486 8 1 0 -1.809081 1.195804 -1.083684 9 6 0 -1.241392 -0.732972 -0.273498 10 1 0 -1.806884 -1.198940 -1.083723 11 6 0 -0.532779 1.476778 0.583116 12 1 0 -0.453181 2.550799 0.506867 13 1 0 -0.018597 1.070234 1.445213 14 6 0 -0.530128 -1.477628 0.583113 15 1 0 -0.016728 -1.070166 1.445244 16 1 0 -0.448581 -2.551502 0.506850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.082176 1.808441 0.000000 4 C 1.330885 2.127386 2.125036 0.000000 5 H 2.125036 3.099739 2.513121 1.082175 0.000000 6 H 2.127387 2.521936 3.099739 1.081372 1.808439 7 C 3.238628 3.924724 3.389124 2.922320 2.793951 8 H 4.025492 4.840146 4.001514 3.607852 3.161018 9 C 2.922330 3.422220 2.794024 3.238458 3.388817 10 H 3.607831 4.169787 3.161058 4.025259 4.001096 11 C 3.210014 3.764223 3.754526 2.524270 2.582834 12 H 3.946845 4.559321 4.534720 2.964240 2.782138 13 H 3.004739 3.257121 3.759433 2.485931 2.958744 14 C 2.524145 2.591960 2.582667 3.209831 3.754237 15 H 2.485854 2.282751 2.958626 3.004684 3.759318 16 H 2.964005 2.814089 2.781766 3.946595 4.534340 6 7 8 9 10 6 H 0.000000 7 C 3.422093 0.000000 8 H 4.169653 1.092416 0.000000 9 C 3.924561 1.463820 2.167683 0.000000 10 H 4.839928 2.167683 2.394745 1.092416 0.000000 11 C 2.591921 1.339474 2.118046 2.473644 3.400172 12 H 2.814105 2.131793 2.490849 3.466035 4.292206 13 H 2.282752 2.137190 3.101117 2.775023 3.839615 14 C 3.764119 2.473643 3.400173 1.339475 2.118046 15 H 3.257143 2.775020 3.839613 2.137189 3.101116 16 H 4.559194 3.466035 4.292210 2.131794 2.490851 11 12 13 14 15 11 C 0.000000 12 H 1.079662 0.000000 13 H 1.082992 1.805943 0.000000 14 C 2.954407 4.029883 2.737971 0.000000 15 H 2.737973 3.765957 2.140401 1.082993 0.000000 16 H 4.029882 5.102303 3.765951 1.079663 1.805945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262033 3.2928653 2.1772662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9439100807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849823808267E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011328112 0.000158340 -0.004197497 2 1 0.000753595 -0.000020992 -0.000295443 3 1 0.000648101 -0.000014786 -0.000202509 4 6 0.011326332 -0.000137319 -0.004196583 5 1 0.000648021 0.000016025 -0.000202485 6 1 0.000753261 0.000022384 -0.000295307 7 6 -0.001357996 0.000323127 0.000266847 8 1 -0.000078684 -0.000103644 -0.000090622 9 6 -0.001358064 -0.000325570 0.000266959 10 1 -0.000078800 0.000103551 -0.000090716 11 6 -0.009469003 0.003168582 0.003847661 12 1 -0.001460863 0.000297471 0.000588378 13 1 -0.000363261 0.000371433 0.000081615 14 6 -0.009467218 -0.003186290 0.003849439 15 1 -0.000362853 -0.000372141 0.000081747 16 1 -0.001460680 -0.000300171 0.000588518 ------------------------------------------------------------------- Cartesian Forces: Max 0.011328112 RMS 0.003332318 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 = 0.002320579 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87338 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697892 -0.663728 -0.332559 2 1 0 2.065891 -1.259511 0.491307 3 1 0 1.365009 -1.255886 -1.174863 4 6 0 1.696663 0.666574 -0.332709 5 1 0 1.362666 1.257928 -1.175136 6 1 0 2.063566 1.263222 0.491021 7 6 0 -1.245046 0.731312 -0.273039 8 1 0 -1.810703 1.193887 -1.085455 9 6 0 -1.243721 -0.733441 -0.273051 10 1 0 -1.808509 -1.197025 -1.085495 11 6 0 -0.547915 1.481671 0.589244 12 1 0 -0.480883 2.556879 0.517850 13 1 0 -0.025719 1.077176 1.447135 14 6 0 -0.545261 -1.482549 0.589244 15 1 0 -0.023842 -1.077122 1.447169 16 1 0 -0.476278 -2.557633 0.517836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081266 0.000000 3 H 1.082099 1.807587 0.000000 4 C 1.330303 2.127237 2.124870 0.000000 5 H 2.124870 3.099848 2.513815 1.082098 0.000000 6 H 2.127237 2.522734 3.099848 1.081266 1.807586 7 C 3.257386 3.938262 3.402151 2.943026 2.809139 8 H 4.040770 4.851116 4.011799 3.625783 3.175282 9 C 2.943040 3.437226 2.809214 3.257216 3.401846 10 H 3.625764 4.183442 3.175322 4.040535 4.011381 11 C 3.239769 3.788885 3.776979 2.559787 2.610252 12 H 3.980272 4.588202 4.561773 3.006394 2.819955 13 H 3.028018 3.278498 3.775206 2.510585 2.972640 14 C 2.559673 2.622490 2.610093 3.239592 3.776697 15 H 2.510516 2.305195 2.972527 3.027966 3.775095 16 H 3.006171 2.854549 2.819594 3.980027 4.561400 6 7 8 9 10 6 H 0.000000 7 C 3.437096 0.000000 8 H 4.183305 1.092686 0.000000 9 C 3.938097 1.464753 2.167039 0.000000 10 H 4.850895 2.167039 2.390913 1.092686 0.000000 11 C 2.622441 1.338866 2.117090 2.476776 3.401362 12 H 2.854555 2.131231 2.489328 3.468955 4.292447 13 H 2.305185 2.136675 3.100613 2.778652 3.842467 14 C 3.788784 2.476775 3.401363 1.338867 2.117091 15 H 3.278521 2.778648 3.842465 2.136675 3.100613 16 H 4.588078 3.468955 4.292450 2.131232 2.489330 11 12 13 14 15 11 C 0.000000 12 H 1.079658 0.000000 13 H 1.082720 1.805621 0.000000 14 C 2.964221 4.040572 2.749199 0.000000 15 H 2.749201 3.778688 2.154299 1.082720 0.000000 16 H 4.040570 5.114514 3.778682 1.079659 1.805623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051198 3.2383354 2.1509345 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6070157700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832095501140E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010127717 0.000109948 -0.003697260 2 1 0.000721571 -0.000015204 -0.000274210 3 1 0.000609333 -0.000010416 -0.000191566 4 6 0.010126451 -0.000091239 -0.003696622 5 1 0.000609277 0.000011566 -0.000191552 6 1 0.000721316 0.000016533 -0.000274111 7 6 -0.001365772 0.000234379 0.000286422 8 1 -0.000077475 -0.000088719 -0.000074680 9 6 -0.001365911 -0.000236827 0.000286575 10 1 -0.000077589 0.000088616 -0.000074741 11 6 -0.008357000 0.002621878 0.003342971 12 1 -0.001292786 0.000234874 0.000505242 13 1 -0.000365691 0.000330496 0.000101853 14 6 -0.008355448 -0.002637424 0.003344359 15 1 -0.000365316 -0.000331205 0.000101966 16 1 -0.001292676 -0.000237255 0.000505356 ------------------------------------------------------------------- Cartesian Forces: Max 0.010127717 RMS 0.002953947 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 = 0.002372367 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13467 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716252 -0.663475 -0.339197 2 1 0 2.081663 -1.259813 0.485300 3 1 0 1.378211 -1.256164 -1.178986 4 6 0 1.715022 0.666355 -0.339346 5 1 0 1.375866 1.258230 -1.179259 6 1 0 2.079332 1.263553 0.485015 7 6 0 -1.247693 0.731682 -0.272509 8 1 0 -1.812476 1.192049 -1.087134 9 6 0 -1.246368 -0.733815 -0.272521 10 1 0 -1.810284 -1.195190 -1.087176 11 6 0 -0.562936 1.486199 0.595245 12 1 0 -0.508286 2.562413 0.528411 13 1 0 -0.033766 1.084052 1.449636 14 6 0 -0.560280 -1.487106 0.595248 15 1 0 -0.031881 -1.084013 1.449672 16 1 0 -0.503678 -2.563218 0.528399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081175 0.000000 3 H 1.082034 1.806849 0.000000 4 C 1.329831 2.127109 2.124739 0.000000 5 H 2.124739 3.099910 2.514395 1.082033 0.000000 6 H 2.127109 2.523368 3.099911 1.081175 1.806848 7 C 3.276566 3.952839 3.415933 2.964189 2.825334 8 H 4.056390 4.862972 4.022768 3.644006 3.190359 9 C 2.964205 3.453514 2.825410 3.276396 3.415630 10 H 3.643989 4.198108 3.190399 4.056154 4.022351 11 C 3.269401 3.813998 3.799540 2.595129 2.638141 12 H 4.013437 4.617262 4.588639 3.048137 2.857807 13 H 3.052268 3.301316 3.792089 2.536372 2.988058 14 C 2.595024 2.653980 2.637989 3.269229 3.799263 15 H 2.536312 2.329805 2.987949 3.052220 3.791983 16 H 3.047924 2.895637 2.857457 4.013198 4.588273 6 7 8 9 10 6 H 0.000000 7 C 3.453379 0.000000 8 H 4.197968 1.092946 0.000000 9 C 3.952673 1.465498 2.166339 0.000000 10 H 4.862749 2.166340 2.387241 1.092946 0.000000 11 C 2.653923 1.338352 2.116193 2.479629 3.402391 12 H 2.895633 2.130674 2.487728 3.471510 4.292424 13 H 2.329785 2.136251 3.100109 2.782242 3.845306 14 C 3.813899 2.479628 3.402393 1.338352 2.116194 15 H 3.301341 2.782239 3.845304 2.136251 3.100109 16 H 4.617143 3.471509 4.292427 2.130675 2.487730 11 12 13 14 15 11 C 0.000000 12 H 1.079671 0.000000 13 H 1.082464 1.805375 0.000000 14 C 2.973306 4.050404 2.760081 0.000000 15 H 2.760083 3.791056 2.168066 1.082465 0.000000 16 H 4.050402 5.125633 3.791052 1.079672 1.805376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855369 3.1841192 2.1248104 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2717245189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816388212295E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009011498 0.000075838 -0.003234941 2 1 0.000679843 -0.000010609 -0.000250800 3 1 0.000563256 -0.000007129 -0.000176626 4 6 0.009010623 -0.000059255 -0.003234514 5 1 0.000563221 0.000008181 -0.000176620 6 1 0.000679655 0.000011857 -0.000250732 7 6 -0.001372065 0.000170282 0.000298989 8 1 -0.000073818 -0.000074587 -0.000062608 9 6 -0.001372243 -0.000172736 0.000299162 10 1 -0.000073926 0.000074481 -0.000062645 11 6 -0.007325898 0.002130001 0.002883493 12 1 -0.001122089 0.000180339 0.000426623 13 1 -0.000360864 0.000285127 0.000114919 14 6 -0.007324622 -0.002143569 0.002884570 15 1 -0.000360534 -0.000285822 0.000115013 16 1 -0.001122039 -0.000182398 0.000426717 ------------------------------------------------------------------- Cartesian Forces: Max 0.009011498 RMS 0.002604477 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 = 0.002440788 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.39595 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.734772 -0.663265 -0.345773 2 1 0 2.098424 -1.260041 0.479084 3 1 0 1.391974 -1.256394 -1.183248 4 6 0 1.733540 0.666179 -0.345921 5 1 0 1.389630 1.258486 -1.183521 6 1 0 2.096089 1.263812 0.478801 7 6 0 -1.250713 0.731976 -0.271892 8 1 0 -1.814378 1.190313 -1.088765 9 6 0 -1.249389 -0.734114 -0.271904 10 1 0 -1.812189 -1.193457 -1.088808 11 6 0 -0.577837 1.490334 0.601117 12 1 0 -0.535059 2.567361 0.538471 13 1 0 -0.042745 1.090694 1.452694 14 6 0 -0.575178 -1.491268 0.601122 15 1 0 -0.040853 -1.090672 1.452732 16 1 0 -0.530448 -2.568215 0.538461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081098 0.000000 3 H 1.081978 1.806221 0.000000 4 C 1.329445 2.126993 2.124635 0.000000 5 H 2.124634 3.099939 2.514880 1.081977 0.000000 6 H 2.126993 2.523854 3.099939 1.081098 1.806220 7 C 3.296252 3.968478 3.430449 2.985896 2.842480 8 H 4.072377 4.875696 4.034352 3.662548 3.206133 9 C 2.985915 3.471085 2.842556 3.296083 3.430148 10 H 3.662531 4.213741 3.206173 4.072140 4.033936 11 C 3.298901 3.839508 3.822124 2.630318 2.666385 12 H 4.046105 4.646264 4.615070 3.089204 2.895313 13 H 3.077405 3.325429 3.809912 2.563282 3.004910 14 C 2.630221 2.686356 2.666239 3.298734 3.821853 15 H 2.563228 2.356519 3.004804 3.077361 3.809810 16 H 3.089001 2.936974 2.894973 4.045872 4.614711 6 7 8 9 10 6 H 0.000000 7 C 3.470948 0.000000 8 H 4.213600 1.093194 0.000000 9 C 3.968311 1.466091 2.165617 0.000000 10 H 4.875470 2.165617 2.383772 1.093194 0.000000 11 C 2.686290 1.337914 2.115360 2.482200 3.403264 12 H 2.936961 2.130138 2.486124 3.473718 4.292185 13 H 2.356491 2.135899 3.099616 2.785705 3.848053 14 C 3.839413 2.482199 3.403265 1.337915 2.115361 15 H 3.325456 2.785702 3.848051 2.135898 3.099616 16 H 4.646148 3.473717 4.292188 2.130139 2.486126 11 12 13 14 15 11 C 0.000000 12 H 1.079695 0.000000 13 H 1.082228 1.805193 0.000000 14 C 2.981603 4.059311 2.770412 0.000000 15 H 2.770414 3.802804 2.181367 1.082229 0.000000 16 H 4.059309 5.135578 3.802800 1.079696 1.805195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675154 3.1301990 2.0988941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9385565659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000290 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802560569689E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007981805 0.000051745 -0.002811439 2 1 0.000632081 -0.000007077 -0.000226631 3 1 0.000513527 -0.000004693 -0.000159374 4 6 0.007981226 -0.000037107 -0.002811173 5 1 0.000513508 0.000005645 -0.000159375 6 1 0.000631947 0.000008236 -0.000226586 7 6 -0.001374509 0.000123929 0.000303493 8 1 -0.000069060 -0.000061298 -0.000053139 9 6 -0.001374708 -0.000126386 0.000303669 10 1 -0.000069160 0.000061195 -0.000053158 11 6 -0.006377574 0.001692243 0.002469430 12 1 -0.000956096 0.000134511 0.000354713 13 1 -0.000350291 0.000238108 0.000122222 14 6 -0.006376594 -0.001704014 0.002470263 15 1 -0.000350013 -0.000238777 0.000122297 16 1 -0.000956090 -0.000136261 0.000354788 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981805 RMS 0.002284572 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 = 0.002496194 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.65723 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753478 -0.663089 -0.352281 2 1 0 2.116123 -1.260203 0.472692 3 1 0 1.406223 -1.256586 -1.187596 4 6 0 1.752245 0.666038 -0.352428 5 1 0 1.403878 1.258704 -1.187869 6 1 0 2.113785 1.264006 0.472411 7 6 0 -1.254164 0.732209 -0.271188 8 1 0 -1.816409 1.188706 -1.090375 9 6 0 -1.252840 -0.734353 -0.271199 10 1 0 -1.814223 -1.191852 -1.090419 11 6 0 -0.592602 1.494041 0.606857 12 1 0 -0.560902 2.571694 0.547973 13 1 0 -0.052661 1.096934 1.456284 14 6 0 -0.589941 -1.495002 0.606864 15 1 0 -0.050761 -1.096931 1.456324 16 1 0 -0.556290 -2.572595 0.547966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081035 0.000000 3 H 1.081931 1.805693 0.000000 4 C 1.329128 2.126883 2.124551 0.000000 5 H 2.124551 3.099943 2.515290 1.081930 0.000000 6 H 2.126884 2.524210 3.099943 1.081035 1.805692 7 C 3.316526 3.985210 3.445688 3.008235 2.860540 8 H 4.088768 4.889289 4.046512 3.681446 3.222523 9 C 3.008256 3.489958 2.860616 3.316358 3.445390 10 H 3.681430 4.230320 3.222562 4.088530 4.046096 11 C 3.328250 3.865365 3.844647 2.665357 2.694876 12 H 4.078067 4.674993 4.640851 3.129360 2.932140 13 H 3.103341 3.350697 3.828511 2.591293 3.023114 14 C 2.665267 2.719543 2.694735 3.328088 3.844382 15 H 2.591245 2.385284 3.023012 3.103301 3.828413 16 H 3.129167 2.978226 2.931810 4.077841 4.640499 6 7 8 9 10 6 H 0.000000 7 C 3.489818 0.000000 8 H 4.230177 1.093425 0.000000 9 C 3.985042 1.466563 2.164905 0.000000 10 H 4.889062 2.164905 2.380559 1.093424 0.000000 11 C 2.719471 1.337541 2.114600 2.484479 3.403987 12 H 2.978205 2.129635 2.484581 3.475596 4.291785 13 H 2.385248 2.135601 3.099146 2.788950 3.850628 14 C 3.865273 2.484479 3.403988 1.337541 2.114600 15 H 3.350727 2.788947 3.850626 2.135601 3.099146 16 H 4.674882 3.475596 4.291788 2.129635 2.484583 11 12 13 14 15 11 C 0.000000 12 H 1.079726 0.000000 13 H 1.082015 1.805064 0.000000 14 C 2.989044 4.067226 2.779985 0.000000 15 H 2.779985 3.813680 2.193866 1.082015 0.000000 16 H 4.067224 5.144291 3.813676 1.079726 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511239 3.0765665 2.0731905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6080075697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000237 0.000000 0.000025 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790459812388E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007038314 0.000034760 -0.002426578 2 1 0.000581034 -0.000004446 -0.000202680 3 1 0.000462760 -0.000002906 -0.000141075 4 6 0.007037950 -0.000021888 -0.002426428 5 1 0.000462755 0.000003758 -0.000141082 6 1 0.000580942 0.000005509 -0.000202653 7 6 -0.001370032 0.000090264 0.000299671 8 1 -0.000064267 -0.000048977 -0.000045246 9 6 -0.001370242 -0.000092713 0.000299844 10 1 -0.000064354 0.000048878 -0.000045253 11 6 -0.005512592 0.001307932 0.002099820 12 1 -0.000800480 0.000097264 0.000290975 13 1 -0.000334798 0.000191784 0.000124567 14 6 -0.005511906 -0.001318074 0.002100456 15 1 -0.000334577 -0.000192422 0.000124626 16 1 -0.000800507 -0.000098723 0.000291036 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038314 RMS 0.001994156 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 = 0.002520761 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.91851 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772392 -0.662941 -0.358713 2 1 0 2.134716 -1.260307 0.466152 3 1 0 1.420889 -1.256747 -1.191975 4 6 0 1.771159 0.665924 -0.358859 5 1 0 1.418544 1.258892 -1.192249 6 1 0 2.132376 1.264145 0.465872 7 6 0 -1.258102 0.732392 -0.270400 8 1 0 -1.818593 1.187255 -1.091975 9 6 0 -1.256779 -0.734544 -0.270411 10 1 0 -1.816409 -1.190405 -1.092018 11 6 0 -0.607208 1.497283 0.612459 12 1 0 -0.585561 2.575395 0.556891 13 1 0 -0.063492 1.102608 1.460368 14 6 0 -0.604545 -1.498271 0.612467 15 1 0 -0.061586 -1.102626 1.460409 16 1 0 -0.580948 -2.576341 0.556886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080985 0.000000 3 H 1.081890 1.805256 0.000000 4 C 1.328865 2.126778 2.124484 0.000000 5 H 2.124484 3.099929 2.515640 1.081890 0.000000 6 H 2.126778 2.524453 3.099930 1.080985 1.805255 7 C 3.337462 4.003071 3.461643 3.031281 2.879486 8 H 4.105615 4.903771 4.059235 3.700751 3.239481 9 C 3.031304 3.510155 2.879563 3.337295 3.461347 10 H 3.700737 4.247844 3.239521 4.105378 4.058821 11 C 3.357415 3.891511 3.867020 2.700231 2.723503 12 H 4.109147 4.703270 4.665799 3.168408 2.968014 13 H 3.129966 3.376974 3.847709 2.620348 3.042570 14 C 2.700148 2.753468 2.723368 3.357258 3.866761 15 H 2.620306 2.416020 3.042471 3.129930 3.847616 16 H 3.168223 3.019108 2.967692 4.108927 4.665453 6 7 8 9 10 6 H 0.000000 7 C 3.510014 0.000000 8 H 4.247699 1.093634 0.000000 9 C 4.002904 1.466937 2.164235 0.000000 10 H 4.903544 2.164235 2.377662 1.093634 0.000000 11 C 2.753391 1.337222 2.113922 2.486454 3.404568 12 H 3.019079 2.129174 2.483155 3.477162 4.291287 13 H 2.415979 2.135348 3.098709 2.791891 3.852961 14 C 3.891423 2.486453 3.404569 1.337222 2.113922 15 H 3.377007 2.791889 3.852959 2.135348 3.098709 16 H 4.703163 3.477162 4.291289 2.129175 2.483157 11 12 13 14 15 11 C 0.000000 12 H 1.079760 0.000000 13 H 1.081825 1.804973 0.000000 14 C 2.995556 4.074089 2.788592 0.000000 15 H 2.788593 3.823445 2.205234 1.081825 0.000000 16 H 4.074088 5.151738 3.823442 1.079760 1.804974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364342 3.0232325 2.0477115 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2806033778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779927540900E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006179182 0.000022844 -0.002079566 2 1 0.000528828 -0.000002542 -0.000179638 3 1 0.000412792 -0.000001597 -0.000122663 4 6 0.006178972 -0.000011570 -0.002079502 5 1 0.000412796 0.000002353 -0.000122674 6 1 0.000528768 0.000003509 -0.000179622 7 6 -0.001355529 0.000065623 0.000288057 8 1 -0.000060217 -0.000037808 -0.000038155 9 6 -0.001355736 -0.000068046 0.000288212 10 1 -0.000060292 0.000037713 -0.000038153 11 6 -0.004730741 0.000976667 0.001772909 12 1 -0.000659358 0.000067906 0.000236176 13 1 -0.000314944 0.000148169 0.000122475 14 6 -0.004730339 -0.000985352 0.001773397 15 1 -0.000314778 -0.000148764 0.000122521 16 1 -0.000659405 -0.000069105 0.000236225 ------------------------------------------------------------------- Cartesian Forces: Max 0.006179182 RMS 0.001732662 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508232 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.17978 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791526 -0.662814 -0.365053 2 1 0 2.154161 -1.260364 0.459491 3 1 0 1.435908 -1.256883 -1.196336 4 6 0 1.790292 0.665832 -0.365199 5 1 0 1.433563 1.259056 -1.196610 6 1 0 2.151819 1.264237 0.459211 7 6 0 -1.262577 0.732536 -0.269536 8 1 0 -1.820979 1.185992 -1.093553 9 6 0 -1.261255 -0.734695 -0.269547 10 1 0 -1.818799 -1.189146 -1.093596 11 6 0 -0.621623 1.500028 0.617913 12 1 0 -0.608842 2.578459 0.565230 13 1 0 -0.075179 1.107566 1.464885 14 6 0 -0.618960 -1.501042 0.617923 15 1 0 -0.073268 -1.107606 1.464928 16 1 0 -0.604230 -2.579448 0.565226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080946 0.000000 3 H 1.081857 1.804899 0.000000 4 C 1.328646 2.126675 2.124431 0.000000 5 H 2.124431 3.099904 2.515940 1.081856 0.000000 6 H 2.126675 2.524602 3.099905 1.080946 1.804899 7 C 3.359118 4.022093 3.478300 3.055096 2.899287 8 H 4.122983 4.919181 4.072532 3.720530 3.256993 9 C 3.055120 3.531698 2.899363 3.358953 3.478007 10 H 3.720517 4.266329 3.257033 4.122746 4.072120 11 C 3.386354 3.917887 3.889150 2.734909 2.752154 12 H 4.139208 4.730954 4.689773 3.206195 3.002720 13 H 3.157136 3.404096 3.867312 2.650344 3.063137 14 C 2.734833 2.788051 2.752023 3.386202 3.888897 15 H 2.650307 2.448607 3.063041 3.157103 3.867222 16 H 3.206019 3.059393 3.002406 4.138994 4.689433 6 7 8 9 10 6 H 0.000000 7 C 3.531555 0.000000 8 H 4.266184 1.093818 0.000000 9 C 4.021926 1.467232 2.163635 0.000000 10 H 4.918953 2.163635 2.375139 1.093818 0.000000 11 C 2.787968 1.336949 2.113336 2.488112 3.405018 12 H 3.059358 2.128765 2.481895 3.478432 4.290751 13 H 2.448560 2.135130 3.098317 2.794451 3.854986 14 C 3.917802 2.488111 3.405018 1.336949 2.113336 15 H 3.404132 2.794449 3.854985 2.135129 3.098317 16 H 4.730852 3.478432 4.290753 2.128765 2.481896 11 12 13 14 15 11 C 0.000000 12 H 1.079793 0.000000 13 H 1.081660 1.804911 0.000000 14 C 3.001071 4.079854 2.796047 0.000000 15 H 2.796048 3.831889 2.215173 1.081660 0.000000 16 H 4.079853 5.157910 3.831887 1.079793 1.804911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235116 2.9702322 2.0224748 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9569120450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770804555526E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005401708 0.000014524 -0.001769221 2 1 0.000477136 -0.000001201 -0.000157998 3 1 0.000364879 -0.000000632 -0.000104802 4 6 0.005401599 -0.000004687 -0.001769212 5 1 0.000364890 0.000001297 -0.000104816 6 1 0.000477100 0.000002072 -0.000157994 7 6 -0.001328504 0.000047428 0.000270001 8 1 -0.000057371 -0.000027987 -0.000031382 9 6 -0.001328708 -0.000049802 0.000270141 10 1 -0.000057435 0.000027896 -0.000031376 11 6 -0.004031097 0.000698090 0.001486271 12 1 -0.000535340 0.000045411 0.000190396 13 1 -0.000291315 0.000108922 0.000116441 14 6 -0.004030938 -0.000705478 0.001486641 15 1 -0.000291202 -0.000109472 0.000116474 16 1 -0.000535402 -0.000046381 0.000190436 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401708 RMS 0.001499123 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 = 0.002463777 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.44105 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.810881 -0.662705 -0.371283 2 1 0 2.174418 -1.260381 0.452734 3 1 0 1.451214 -1.256999 -1.200624 4 6 0 1.809647 0.665758 -0.371430 5 1 0 1.448870 1.259200 -1.200899 6 1 0 2.172075 1.264291 0.452454 7 6 0 -1.267630 0.732647 -0.268606 8 1 0 -1.823648 1.184939 -1.095077 9 6 0 -1.266309 -0.734815 -0.268616 10 1 0 -1.821470 -1.188098 -1.095120 11 6 0 -0.635814 1.502250 0.623205 12 1 0 -0.630625 2.580896 0.573022 13 1 0 -0.087615 1.111688 1.469743 14 6 0 -0.633150 -1.503291 0.623216 15 1 0 -0.085700 -1.111752 1.469787 16 1 0 -0.626014 -2.581925 0.573020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081828 1.804613 0.000000 4 C 1.328463 2.126574 2.124389 0.000000 5 H 2.124389 3.099873 2.516200 1.081828 0.000000 6 H 2.126574 2.524674 3.099873 1.080917 1.804613 7 C 3.381535 4.042300 3.495635 3.079721 2.919897 8 H 4.140950 4.935569 4.086432 3.740862 3.275070 9 C 3.079746 3.554598 2.919973 3.381372 3.495345 10 H 3.740849 4.285814 3.275109 4.140715 4.086022 11 C 3.415019 3.944439 3.910945 2.769349 2.780707 12 H 4.168166 4.757956 4.712675 3.242633 3.036111 13 H 3.184672 3.431882 3.887098 2.681114 3.084618 14 C 2.769278 2.823209 2.780580 3.414872 3.910697 15 H 2.681082 2.482865 3.084525 3.184644 3.887013 16 H 3.242464 3.098930 3.035806 4.167958 4.712342 6 7 8 9 10 6 H 0.000000 7 C 3.554455 0.000000 8 H 4.285668 1.093974 0.000000 9 C 4.042135 1.467463 2.163128 0.000000 10 H 4.935342 2.163128 2.373038 1.093974 0.000000 11 C 2.823122 1.336716 2.112849 2.489444 3.405348 12 H 3.098889 2.128412 2.480837 3.479424 4.290236 13 H 2.482814 2.134939 3.097979 2.796566 3.856655 14 C 3.944358 2.489444 3.405349 1.336716 2.112849 15 H 3.431922 2.796565 3.856654 2.134939 3.097979 16 H 4.757859 3.479424 4.290237 2.128413 2.480838 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 H 1.081520 1.804865 0.000000 14 C 3.005542 4.084496 2.802201 0.000000 15 H 2.802201 3.838851 2.223440 1.081520 0.000000 16 H 4.084495 5.162823 3.838849 1.079825 1.804866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0124006 2.9176276 1.9975003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6375128838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762935143255E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004702609 0.000008729 -0.001494053 2 1 0.000427281 -0.000000268 -0.000138115 3 1 0.000319815 0.000000098 -0.000087923 4 6 0.004702568 -0.000000179 -0.001494083 5 1 0.000319830 0.000000484 -0.000087938 6 1 0.000427262 0.000001048 -0.000138117 7 6 -0.001287609 0.000033891 0.000247582 8 1 -0.000055864 -0.000019680 -0.000024727 9 6 -0.001287804 -0.000036191 0.000247705 10 1 -0.000055915 0.000019589 -0.000024720 11 6 -0.003411807 0.000471373 0.001236863 12 1 -0.000429564 0.000028628 0.000153058 13 1 -0.000264692 0.000075306 0.000107104 14 6 -0.003411852 -0.000477620 0.001237143 15 1 -0.000264625 -0.000075803 0.000107130 16 1 -0.000429632 -0.000029405 0.000153091 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702609 RMS 0.001292206 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 = 0.002400758 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.70231 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830450 -0.662610 -0.377382 2 1 0 2.195455 -1.260367 0.445903 3 1 0 1.466732 -1.257098 -1.204784 4 6 0 1.829216 0.665699 -0.377529 5 1 0 1.464388 1.259327 -1.205060 6 1 0 2.193111 1.264316 0.445623 7 6 0 -1.273288 0.732732 -0.267618 8 1 0 -1.826703 1.184113 -1.096496 9 6 0 -1.271967 -0.734910 -0.267628 10 1 0 -1.824528 -1.187276 -1.096539 11 6 0 -0.649743 1.503945 0.628318 12 1 0 -0.650871 2.582729 0.580319 13 1 0 -0.100643 1.114900 1.474822 14 6 0 -0.647080 -1.505011 0.628330 15 1 0 -0.098725 -1.114988 1.474867 16 1 0 -0.646263 -2.583795 0.580318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080898 0.000000 3 H 1.081805 1.804388 0.000000 4 C 1.328309 2.126476 2.124357 0.000000 5 H 2.124357 3.099838 2.516427 1.081805 0.000000 6 H 2.126476 2.524684 3.099838 1.080898 1.804387 7 C 3.404734 4.063709 3.513604 3.105173 2.941253 8 H 4.159601 4.953002 4.100970 3.761836 3.293740 9 C 3.105199 3.578861 2.941328 3.404573 3.513318 10 H 3.761824 4.306359 3.293779 4.159367 4.100562 11 C 3.443363 3.971127 3.932313 2.803501 2.809032 12 H 4.195994 4.784248 4.734460 3.277698 3.068109 13 H 3.212369 3.460149 3.906831 2.712441 3.106758 14 C 2.803435 2.858869 2.808909 3.443221 3.932071 15 H 2.712413 2.518563 3.106667 3.212346 3.906751 16 H 3.277537 3.137656 3.067810 4.195792 4.734132 6 7 8 9 10 6 H 0.000000 7 C 3.578717 0.000000 8 H 4.306213 1.094099 0.000000 9 C 4.063545 1.467643 2.162731 0.000000 10 H 4.952776 2.162731 2.371390 1.094099 0.000000 11 C 2.858779 1.336518 2.112466 2.490453 3.405572 12 H 3.137609 2.128119 2.480004 3.480159 4.289786 13 H 2.518508 2.134770 3.097701 2.798201 3.857939 14 C 3.971050 2.490452 3.405573 1.336518 2.112466 15 H 3.460194 2.798199 3.857938 2.134770 3.097701 16 H 4.784155 3.480159 4.289788 2.128120 2.480005 11 12 13 14 15 11 C 0.000000 12 H 1.079852 0.000000 13 H 1.081405 1.804830 0.000000 14 C 3.008957 4.088024 2.806969 0.000000 15 H 2.806969 3.844242 2.229889 1.081405 0.000000 16 H 4.088023 5.166527 3.844240 1.079852 1.804830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031079 2.8655038 1.9728046 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3229295904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756170819297E-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=9.11D-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 0.004078102 0.000004668 -0.001252261 2 1 0.000380275 0.000000384 -0.000120228 3 1 0.000278039 0.000000677 -0.000072258 4 6 0.004078110 0.000002737 -0.001252317 5 1 0.000278055 -0.000000172 -0.000072274 6 1 0.000380268 0.000000309 -0.000120234 7 6 -0.001232945 0.000023765 0.000223290 8 1 -0.000055539 -0.000012975 -0.000018230 9 6 -0.001233122 -0.000025968 0.000223390 10 1 -0.000055580 0.000012884 -0.000018221 11 6 -0.002869827 0.000294638 0.001021163 12 1 -0.000341802 0.000016466 0.000123054 13 1 -0.000236082 0.000048082 0.000095324 14 6 -0.002870030 -0.000299888 0.001021378 15 1 -0.000236053 -0.000048524 0.000095344 16 1 -0.000341871 -0.000017084 0.000123079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078110 RMS 0.001110228 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 = 0.002334940 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.96358 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850218 -0.662527 -0.383324 2 1 0 2.217251 -1.260329 0.439011 3 1 0 1.482374 -1.257183 -1.208755 4 6 0 1.848984 0.665652 -0.383471 5 1 0 1.480031 1.259440 -1.209032 6 1 0 2.214907 1.264317 0.438730 7 6 0 -1.279561 0.732796 -0.266577 8 1 0 -1.830269 1.183513 -1.097742 9 6 0 -1.278241 -0.734986 -0.266587 10 1 0 -1.828095 -1.186682 -1.097785 11 6 0 -0.663379 1.505130 0.633227 12 1 0 -0.669619 2.584005 0.587174 13 1 0 -0.114064 1.117190 1.479980 14 6 0 -0.660717 -1.506221 0.633240 15 1 0 -0.112145 -1.117303 1.480026 16 1 0 -0.665014 -2.585105 0.587175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080887 0.000000 3 H 1.081786 1.804214 0.000000 4 C 1.328179 2.126382 2.124333 0.000000 5 H 2.124333 3.099803 2.516625 1.081786 0.000000 6 H 2.126382 2.524648 3.099803 1.080887 1.804213 7 C 3.428713 4.086330 3.532138 3.131448 2.963262 8 H 4.179023 4.971558 4.116178 3.783551 3.313040 9 C 3.131475 3.604486 2.963337 3.428554 3.531856 10 H 3.783541 4.328047 3.313079 4.178791 4.115773 11 C 3.471352 3.997939 3.953167 2.837317 2.836986 12 H 4.222726 4.809873 4.755120 3.311434 3.098681 13 H 3.240015 3.488731 3.926265 2.744065 3.129242 14 C 2.837255 2.894976 2.836866 3.471215 3.952930 15 H 2.744041 2.555436 3.129153 3.239996 3.926190 16 H 3.311279 3.175600 3.098389 4.222530 4.754798 6 7 8 9 10 6 H 0.000000 7 C 3.604342 0.000000 8 H 4.327900 1.094194 0.000000 9 C 4.086168 1.467782 2.162450 0.000000 10 H 4.971332 2.162450 2.370195 1.094193 0.000000 11 C 2.894883 1.336349 2.112185 2.491152 3.405704 12 H 3.175547 2.127886 2.479401 3.480665 4.289433 13 H 2.555377 2.134620 3.097484 2.799350 3.858834 14 C 3.997866 2.491152 3.405704 1.336349 2.112185 15 H 3.488779 2.799348 3.858833 2.134620 3.097484 16 H 4.809785 3.480665 4.289434 2.127886 2.479402 11 12 13 14 15 11 C 0.000000 12 H 1.079875 0.000000 13 H 1.081312 1.804796 0.000000 14 C 3.011353 4.090495 2.810353 0.000000 15 H 2.810353 3.848071 2.234494 1.081312 0.000000 16 H 4.090495 5.169112 3.848069 1.079875 1.804796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955880 2.8139621 1.9483946 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0135460637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750373313322E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.36D-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 0.003523892 0.000001753 -0.001041705 2 1 0.000336833 0.000000873 -0.000104486 3 1 0.000239720 0.000001177 -0.000057877 4 6 0.003523921 0.000004639 -0.001041772 5 1 0.000239737 -0.000000742 -0.000057892 6 1 0.000336833 -0.000000259 -0.000104495 7 6 -0.001166070 0.000016179 0.000199558 8 1 -0.000056032 -0.000007865 -0.000012073 9 6 -0.001166233 -0.000018260 0.000199639 10 1 -0.000056062 0.000007772 -0.000012066 11 6 -0.002400735 0.000164440 0.000835395 12 1 -0.000270709 0.000007999 0.000098978 13 1 -0.000206639 0.000027451 0.000082111 14 6 -0.002401042 -0.000168831 0.000835560 15 1 -0.000206638 -0.000027838 0.000082127 16 1 -0.000270776 -0.000008487 0.000098998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523921 RMS 0.000951209 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 = 0.002279816 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.22485 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870167 -0.662454 -0.389084 2 1 0 2.239808 -1.260274 0.432063 3 1 0 1.498034 -1.257256 -1.212466 4 6 0 1.868934 0.665614 -0.389232 5 1 0 1.495692 1.259541 -1.212744 6 1 0 2.237464 1.264303 0.431782 7 6 0 -1.286450 0.732843 -0.265482 8 1 0 -1.834475 1.183123 -1.098741 9 6 0 -1.285131 -0.735046 -0.265491 10 1 0 -1.832303 -1.186299 -1.098783 11 6 0 -0.676696 1.505854 0.637902 12 1 0 -0.686977 2.584790 0.593622 13 1 0 -0.127656 1.118618 1.485063 14 6 0 -0.674036 -1.506969 0.637916 15 1 0 -0.125738 -1.118757 1.485110 16 1 0 -0.682376 -2.585922 0.593624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804083 0.000000 4 C 1.328069 2.126292 2.124315 0.000000 5 H 2.124315 3.099769 2.516798 1.081772 0.000000 6 H 2.126293 2.524578 3.099769 1.080882 1.804083 7 C 3.453457 4.110181 3.551144 3.158525 2.985805 8 H 4.199302 4.991326 4.132069 3.806107 3.332994 9 C 3.158553 3.631480 2.985879 3.453301 3.550865 10 H 3.806097 4.350983 3.333032 4.199072 4.131667 11 C 3.498967 4.024901 3.973423 2.870755 2.864407 12 H 4.248446 4.834945 4.774678 3.343938 3.127825 13 H 3.267407 3.517503 3.945163 2.775710 3.151711 14 C 2.870698 2.931505 2.864290 3.498835 3.973191 15 H 2.775690 2.593211 3.151624 3.267393 3.945093 16 H 3.343789 3.212881 3.127540 4.248256 4.774362 6 7 8 9 10 6 H 0.000000 7 C 3.631336 0.000000 8 H 4.350836 1.094259 0.000000 9 C 4.110020 1.467890 2.162280 0.000000 10 H 4.991101 2.162280 2.369424 1.094259 0.000000 11 C 2.931409 1.336206 2.111998 2.491574 3.405759 12 H 3.212823 2.127707 2.479015 3.480973 4.289187 13 H 2.593149 2.134486 3.097326 2.800046 3.859369 14 C 4.024832 2.491574 3.405759 1.336206 2.111998 15 H 3.517556 2.800045 3.859368 2.134486 3.097327 16 H 4.834862 3.480973 4.289188 2.127707 2.479016 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.081239 1.804762 0.000000 14 C 3.012825 4.092020 2.812454 0.000000 15 H 2.812454 3.850455 2.237376 1.081239 0.000000 16 H 4.092020 5.170715 3.850454 1.079894 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897352 2.7631105 1.9242626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7095374473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745416547610E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003035133 -0.000000450 -0.000859914 2 1 0.000297388 0.000001299 -0.000090969 3 1 0.000204857 0.000001664 -0.000044713 4 6 0.003035171 0.000005951 -0.000859985 5 1 0.000204873 -0.000001293 -0.000044728 6 1 0.000297393 -0.000000758 -0.000090978 7 6 -0.001089732 0.000010506 0.000178269 8 1 -0.000056894 -0.000004232 -0.000006489 9 6 -0.001089877 -0.000012450 0.000178332 10 1 -0.000056915 0.000004137 -0.000006484 11 6 -0.001998769 0.000075517 0.000675856 12 1 -0.000214188 0.000002468 0.000079415 13 1 -0.000177521 0.000013048 0.000068481 14 6 -0.001999129 -0.000079173 0.000675982 15 1 -0.000177539 -0.000013380 0.000068495 16 1 -0.000214251 -0.000002855 0.000079431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035171 RMS 0.000812981 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 = 0.002247968 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.48611 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890281 -0.662388 -0.394636 2 1 0 2.263162 -1.260207 0.425048 3 1 0 1.513581 -1.257317 -1.215835 4 6 0 1.889048 0.665586 -0.394784 5 1 0 1.511240 1.259630 -1.216114 6 1 0 2.260819 1.264278 0.424766 7 6 0 -1.293944 0.732878 -0.264320 8 1 0 -1.839452 1.182914 -1.099414 9 6 0 -1.292626 -0.735093 -0.264328 10 1 0 -1.837282 -1.186098 -1.099456 11 6 0 -0.689672 1.506192 0.642304 12 1 0 -0.703091 2.585174 0.599666 13 1 0 -0.141190 1.119312 1.489918 14 6 0 -0.687015 -1.507331 0.642319 15 1 0 -0.139273 -1.119476 1.489966 16 1 0 -0.698494 -2.586335 0.599669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080884 0.000000 3 H 1.081763 1.803990 0.000000 4 C 1.327975 2.126209 2.124301 0.000000 5 H 2.124301 3.099739 2.516949 1.081763 0.000000 6 H 2.126209 2.524486 3.099739 1.080884 1.803990 7 C 3.478942 4.135290 3.570498 3.186375 3.008727 8 H 4.220516 5.012411 4.148627 3.829600 3.353601 9 C 3.186403 3.659866 3.008801 3.478788 3.570222 10 H 3.829591 4.375300 3.353639 4.220287 4.148228 11 C 3.526208 4.052085 3.992992 2.903785 2.891112 12 H 4.273274 4.859640 4.793163 3.375342 3.155532 13 H 3.294370 3.546402 3.963298 2.807104 3.173771 14 C 2.903732 2.968472 2.890997 3.526081 3.992766 15 H 2.807088 2.631644 3.173686 3.294361 3.963232 16 H 3.375199 3.249695 3.155253 4.273090 4.792853 6 7 8 9 10 6 H 0.000000 7 C 3.659722 0.000000 8 H 4.375153 1.094300 0.000000 9 C 4.135131 1.467972 2.162207 0.000000 10 H 5.012188 2.162207 2.369012 1.094300 0.000000 11 C 2.968374 1.336086 2.111891 2.491765 3.405754 12 H 3.249633 2.127576 2.478815 3.481122 4.289044 13 H 2.631579 2.134367 3.097221 2.800358 3.859598 14 C 4.052021 2.491765 3.405754 1.336086 2.111891 15 H 3.546460 2.800357 3.859598 2.134367 3.097221 16 H 4.859562 3.481122 4.289044 2.127576 2.478815 11 12 13 14 15 11 C 0.000000 12 H 1.079907 0.000000 13 H 1.081184 1.804725 0.000000 14 C 3.013524 4.092759 2.813468 0.000000 15 H 2.813468 3.851617 2.238789 1.081184 0.000000 16 H 4.092758 5.171510 3.851616 1.079907 1.804725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853884 2.7130546 1.9003850 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4108514312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741187474301E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002606582 -0.000002281 -0.000704171 2 1 0.000262089 0.000001759 -0.000079712 3 1 0.000173331 0.000002212 -0.000032593 4 6 0.002606626 0.000007002 -0.000704242 5 1 0.000173347 -0.000001898 -0.000032607 6 1 0.000262097 -0.000001283 -0.000079722 7 6 -0.001007359 0.000006245 0.000160372 8 1 -0.000057708 -0.000001866 -0.000001654 9 6 -0.001007481 -0.000008041 0.000160417 10 1 -0.000057723 0.000001769 -0.000001651 11 6 -0.001657145 0.000020901 0.000539234 12 1 -0.000169799 -0.000000760 0.000063191 13 1 -0.000149725 0.000004027 0.000055295 14 6 -0.001657522 -0.000023932 0.000539335 15 1 -0.000149754 -0.000004307 0.000055307 16 1 -0.000169855 0.000000452 0.000063202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606626 RMS 0.000693329 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 = 0.002261392 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 5.74738 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910539 -0.662330 -0.399952 2 1 0 2.287389 -1.260132 0.417936 3 1 0 1.528850 -1.257368 -1.218758 4 6 0 1.909307 0.665563 -0.400100 5 1 0 1.526510 1.259709 -1.219038 6 1 0 2.285046 1.264248 0.417653 7 6 0 -1.302028 0.732902 -0.263071 8 1 0 -1.845324 1.182841 -1.099687 9 6 0 -1.300711 -0.735132 -0.263080 10 1 0 -1.843155 -1.186035 -1.099729 11 6 0 -0.702293 1.506240 0.646390 12 1 0 -0.718126 2.585258 0.605273 13 1 0 -0.154440 1.119448 1.494399 14 6 0 -0.699639 -1.507402 0.646406 15 1 0 -0.152526 -1.119637 1.494448 16 1 0 -0.713534 -2.586446 0.605277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081758 1.803928 0.000000 4 C 1.327894 2.126131 2.124291 0.000000 5 H 2.124291 3.099713 2.517078 1.081758 0.000000 6 H 2.126131 2.524381 3.099713 1.080890 1.803928 7 C 3.505139 4.161715 3.590039 3.214962 3.031835 8 H 4.242735 5.034939 4.165795 3.854121 3.374822 9 C 3.214990 3.689697 3.031908 3.504987 3.589767 10 H 3.854112 4.401158 3.374859 4.242507 4.165399 11 C 3.553086 4.079608 4.011771 2.936381 2.916876 12 H 4.297346 4.884182 4.810588 3.405790 3.181758 13 H 3.320758 3.575430 3.980444 2.837990 3.194997 14 C 2.936332 3.005940 2.916764 3.552964 4.011549 15 H 2.837978 2.670543 3.194915 3.320754 3.980384 16 H 3.405652 3.286296 3.181483 4.297167 4.810284 6 7 8 9 10 6 H 0.000000 7 C 3.689554 0.000000 8 H 4.401012 1.094322 0.000000 9 C 4.161558 1.468035 2.162206 0.000000 10 H 5.034718 2.162207 2.368877 1.094322 0.000000 11 C 3.005840 1.335983 2.111845 2.491784 3.405707 12 H 3.286230 2.127483 2.478757 3.481154 4.288983 13 H 2.670475 2.134262 3.097158 2.800381 3.859599 14 C 4.079549 2.491784 3.405707 1.335983 2.111845 15 H 3.575493 2.800380 3.859599 2.134262 3.097158 16 H 4.884110 3.481154 4.288983 2.127483 2.478758 11 12 13 14 15 11 C 0.000000 12 H 1.079917 0.000000 13 H 1.081143 1.804684 0.000000 14 C 3.013643 4.092909 2.813659 0.000000 15 H 2.813659 3.851854 2.239085 1.081143 0.000000 16 H 4.092908 5.171706 3.851854 1.079917 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823512 2.6638919 1.8767283 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1172681558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737585858012E-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=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002232726 -0.000004023 -0.000571622 2 1 0.000230873 0.000002366 -0.000070756 3 1 0.000145007 0.000002912 -0.000021248 4 6 0.002232766 0.000008063 -0.000571691 5 1 0.000145023 -0.000002648 -0.000021261 6 1 0.000230883 -0.000001948 -0.000070766 7 6 -0.000922515 0.000003039 0.000145849 8 1 -0.000058175 -0.000000494 0.000002346 9 6 -0.000922618 -0.000004681 0.000145879 10 1 -0.000058184 0.000000396 0.000002347 11 6 -0.001368561 -0.000007518 0.000422762 12 1 -0.000135113 -0.000002268 0.000049500 13 1 -0.000123996 -0.000000789 0.000043150 14 6 -0.001368923 0.000005013 0.000422841 15 1 -0.000124030 0.000000557 0.000043161 16 1 -0.000135163 0.000002023 0.000049509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232766 RMS 0.000590121 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 = 0.002393220 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.00865 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930924 -0.662276 -0.405002 2 1 0 2.312610 -1.260053 0.410673 3 1 0 1.543632 -1.257409 -1.221106 4 6 0 1.929692 0.665547 -0.405151 5 1 0 1.541294 1.259776 -1.221388 6 1 0 2.310268 1.264215 0.410389 7 6 0 -1.310687 0.732919 -0.261713 8 1 0 -1.852211 1.182858 -1.099489 9 6 0 -1.309371 -0.735164 -0.261721 10 1 0 -1.850042 -1.186064 -1.099531 11 6 0 -0.714542 1.506101 0.650110 12 1 0 -0.732236 2.585149 0.610380 13 1 0 -0.167195 1.119224 1.498369 14 6 0 -0.711891 -1.507286 0.650126 15 1 0 -0.165285 -1.119437 1.498420 16 1 0 -0.727649 -2.586364 0.610385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.124284 3.099692 2.517186 1.081759 0.000000 6 H 2.126061 2.524270 3.099692 1.080901 1.803895 7 C 3.532018 4.189550 3.609568 3.244252 3.054890 8 H 4.266022 5.059065 4.183472 3.879756 3.396564 9 C 3.244281 3.721072 3.054961 3.531869 3.609299 10 H 3.879747 4.428755 3.396601 4.265797 4.183079 11 C 3.579611 4.107626 4.029613 2.968515 2.941424 12 H 4.320787 4.908824 4.826921 3.435410 3.206388 13 H 3.346441 3.604646 3.996355 2.868126 3.214929 14 C 2.968469 3.044022 2.941315 3.579494 4.029397 15 H 2.868118 2.709784 3.214849 3.346443 3.996301 16 H 3.435278 3.322975 3.206119 4.320614 4.826622 6 7 8 9 10 6 H 0.000000 7 C 3.720929 0.000000 8 H 4.428609 1.094332 0.000000 9 C 4.189396 1.468084 2.162254 0.000000 10 H 5.058845 2.162254 2.368924 1.094332 0.000000 11 C 3.043920 1.335896 2.111841 2.491691 3.405636 12 H 3.322905 2.127418 2.478793 3.481110 4.288979 13 H 2.709713 2.134173 3.097127 2.800221 3.859457 14 C 4.107571 2.491691 3.405636 1.335896 2.111841 15 H 3.604715 2.800220 3.859457 2.134173 3.097127 16 H 4.908757 3.481110 4.288979 2.127418 2.478793 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 H 1.081114 1.804642 0.000000 14 C 3.013387 4.092678 2.813318 0.000000 15 H 2.813319 3.851494 2.238661 1.081114 0.000000 16 H 4.092678 5.171515 3.851493 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804237 2.6157113 1.8532583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8285355171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734523302505E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001908059 -0.000005960 -0.000459424 2 1 0.000203477 0.000003264 -0.000064201 3 1 0.000119762 0.000003893 -0.000010303 4 6 0.001908090 0.000009410 -0.000459487 5 1 0.000119777 -0.000003674 -0.000010315 6 1 0.000203489 -0.000002897 -0.000064210 7 6 -0.000838445 0.000000640 0.000133970 8 1 -0.000058132 0.000000173 0.000005533 9 6 -0.000838524 -0.000002131 0.000133984 10 1 -0.000058135 -0.000000271 0.000005530 11 6 -0.001125755 -0.000018094 0.000324171 12 1 -0.000107959 -0.000002613 0.000037899 13 1 -0.000100791 -0.000002694 0.000032349 14 6 -0.001126085 0.000016032 0.000324238 15 1 -0.000100827 0.000002505 0.000032361 16 1 -0.000108000 0.000002417 0.000037904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908090 RMS 0.000501404 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 = 0.002826609 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.26991 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951413 -0.662228 -0.409753 2 1 0 2.339005 -1.259974 0.403176 3 1 0 1.557663 -1.257439 -1.222712 4 6 0 1.950181 0.665536 -0.409903 5 1 0 1.555326 1.259832 -1.222995 6 1 0 2.336663 1.264183 0.402891 7 6 0 -1.319912 0.732930 -0.260221 8 1 0 -1.860223 1.182922 -1.098754 9 6 0 -1.318597 -0.735191 -0.260229 10 1 0 -1.858055 -1.186141 -1.098797 11 6 0 -0.726395 1.505868 0.653411 12 1 0 -0.745548 2.584943 0.614917 13 1 0 -0.179251 1.118823 1.501698 14 6 0 -0.723748 -1.507075 0.653429 15 1 0 -0.177346 -1.119059 1.501750 16 1 0 -0.740966 -2.586181 0.614922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081767 1.803889 0.000000 4 C 1.327764 2.125998 2.124279 0.000000 5 H 2.124279 3.099679 2.517272 1.081767 0.000000 6 H 2.125998 2.524158 3.099679 1.080917 1.803888 7 C 3.559549 4.218937 3.628828 3.274211 3.077588 8 H 4.290439 5.084983 4.201508 3.906583 3.418673 9 C 3.274239 3.754138 3.077659 3.559402 3.628562 10 H 3.906573 4.458327 3.418708 4.290215 4.201116 11 C 3.605775 4.136324 4.046310 3.000143 2.964403 12 H 4.343692 4.933830 4.842061 3.464294 3.229219 13 H 3.371278 3.634149 4.010723 2.897269 3.233047 14 C 3.000101 3.082879 2.964297 3.605663 4.046099 15 H 2.897266 2.749317 3.232971 3.371286 4.010675 16 H 3.464168 3.360042 3.228955 4.343524 4.841768 6 7 8 9 10 6 H 0.000000 7 C 3.753997 0.000000 8 H 4.458183 1.094334 0.000000 9 C 4.218786 1.468121 2.162323 0.000000 10 H 5.084764 2.162323 2.369064 1.094334 0.000000 11 C 3.082775 1.335822 2.111858 2.491543 3.405554 12 H 3.359968 2.127372 2.478877 3.481027 4.289005 13 H 2.749242 2.134100 3.097116 2.799976 3.859251 14 C 4.136274 2.491543 3.405554 1.335822 2.111858 15 H 3.634223 2.799976 3.859251 2.134100 3.097116 16 H 4.933768 3.481027 4.289005 2.127372 2.478877 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.081093 1.804600 0.000000 14 C 3.012944 4.092256 2.812717 0.000000 15 H 2.812717 3.850838 2.237883 1.081093 0.000000 16 H 4.092256 5.171126 3.850838 1.079931 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794411 2.5685976 1.8299537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5445525554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731921920893E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-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 0.001627296 -0.000008446 -0.000364857 2 1 0.000179470 0.000004662 -0.000060279 3 1 0.000097544 0.000005351 0.000000766 4 6 0.001627319 0.000011387 -0.000364914 5 1 0.000097561 -0.000005171 0.000000756 6 1 0.000179483 -0.000004340 -0.000060288 7 6 -0.000757762 -0.000001094 0.000123748 8 1 -0.000057527 0.000000401 0.000008018 9 6 -0.000757823 -0.000000251 0.000123750 10 1 -0.000057524 -0.000000498 0.000008013 11 6 -0.000921977 -0.000018380 0.000241491 12 1 -0.000086541 -0.000002301 0.000028172 13 1 -0.000080323 -0.000002886 0.000022945 14 6 -0.000922262 0.000016689 0.000241546 15 1 -0.000080358 0.000002734 0.000022956 16 1 -0.000086575 0.000002143 0.000028176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627319 RMS 0.000425438 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 = 0.003972150 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.53117 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971972 -0.662183 -0.414163 2 1 0 2.366809 -1.259895 0.395323 3 1 0 1.570601 -1.257460 -1.223360 4 6 0 1.970741 0.665528 -0.414314 5 1 0 1.568265 1.259876 -1.223645 6 1 0 2.364468 1.264156 0.395037 7 6 0 -1.329696 0.732935 -0.258580 8 1 0 -1.869472 1.182998 -1.097421 9 6 0 -1.328382 -0.735214 -0.258588 10 1 0 -1.867303 -1.186233 -1.097465 11 6 0 -0.737818 1.505613 0.656240 12 1 0 -0.758144 2.584710 0.618815 13 1 0 -0.190408 1.118386 1.504255 14 6 0 -0.735174 -1.506841 0.656259 15 1 0 -0.188508 -1.118643 1.504310 16 1 0 -0.753567 -2.585972 0.618822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803910 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124277 3.099674 2.517337 1.081782 0.000000 6 H 2.125945 2.524052 3.099674 1.080937 1.803909 7 C 3.587697 4.250072 3.647492 3.304796 3.099548 8 H 4.316042 5.112933 4.219691 3.934672 3.440912 9 C 3.304825 3.789106 3.099617 3.587553 3.647229 10 H 3.934661 4.490161 3.440945 4.315819 4.219301 11 C 3.631538 4.165912 4.061560 3.031191 2.985360 12 H 4.366108 4.959463 4.855815 3.492482 3.249927 13 H 3.395091 3.664056 4.023144 2.925158 3.248752 14 C 3.031153 3.122718 2.985257 3.631431 4.061354 15 H 2.925161 2.789166 3.248679 3.395105 4.023101 16 H 3.492360 3.397819 3.249667 4.365945 4.855526 6 7 8 9 10 6 H 0.000000 7 C 3.788966 0.000000 8 H 4.490018 1.094334 0.000000 9 C 4.249923 1.468150 2.162396 0.000000 10 H 5.112715 2.162396 2.369232 1.094334 0.000000 11 C 3.122612 1.335758 2.111883 2.491382 3.405474 12 H 3.397742 2.127338 2.478974 3.480935 4.289040 13 H 2.789087 2.134043 3.097120 2.799721 3.859041 14 C 4.165866 2.491382 3.405474 1.335758 2.111883 15 H 3.664138 2.799721 3.859041 2.134043 3.097120 16 H 4.959406 3.480935 4.289040 2.127338 2.478975 11 12 13 14 15 11 C 0.000000 12 H 1.079937 0.000000 13 H 1.081079 1.804560 0.000000 14 C 3.012455 4.091787 2.812061 0.000000 15 H 2.812061 3.850119 2.237030 1.081079 0.000000 16 H 4.091787 5.170684 3.850118 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793062 2.5226399 1.8068175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2655527163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729712969667E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001385538 -0.000011982 -0.000285410 2 1 0.000158245 0.000006885 -0.000059460 3 1 0.000078442 0.000007597 0.000012717 4 6 0.001385550 0.000014484 -0.000285463 5 1 0.000078460 -0.000007449 0.000012707 6 1 0.000158262 -0.000006604 -0.000059467 7 6 -0.000682311 -0.000002193 0.000114392 8 1 -0.000056376 0.000000388 0.000009986 9 6 -0.000682348 0.000000984 0.000114377 10 1 -0.000056370 -0.000000483 0.000009979 11 6 -0.000751292 -0.000014260 0.000172795 12 1 -0.000069468 -0.000001741 0.000020190 13 1 -0.000062631 -0.000002290 0.000014802 14 6 -0.000751540 0.000012880 0.000172847 15 1 -0.000062663 0.000002172 0.000014815 16 1 -0.000069496 0.000001614 0.000020192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385550 RMS 0.000360693 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 = 0.006549971 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.79242 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992551 -0.662142 -0.418183 2 1 0 2.396321 -1.259820 0.386946 3 1 0 1.582017 -1.257469 -1.222768 4 6 0 1.991321 0.665524 -0.418335 5 1 0 1.579682 1.259906 -1.223054 6 1 0 2.393981 1.264134 0.386658 7 6 0 -1.340038 0.732937 -0.256783 8 1 0 -1.880063 1.183065 -1.095429 9 6 0 -1.338724 -0.735234 -0.256791 10 1 0 -1.877893 -1.186318 -1.095474 11 6 0 -0.748756 1.505380 0.658542 12 1 0 -0.770059 2.584496 0.622026 13 1 0 -0.200461 1.117998 1.505904 14 6 0 -0.746116 -1.506628 0.658561 15 1 0 -0.198568 -1.118274 1.505961 16 1 0 -0.765487 -2.585780 0.622032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099681 2.517376 1.081808 0.000000 6 H 2.125901 2.523955 3.099681 1.080964 1.803961 7 C 3.616414 4.283205 3.665140 3.335955 3.120279 8 H 4.342879 5.143208 4.237738 3.964079 3.462951 9 C 3.335983 3.826245 3.120347 3.616271 3.664880 10 H 3.964066 4.524586 3.462981 4.342655 4.237348 11 C 3.656810 4.196619 4.074944 3.061542 3.003712 12 H 4.388019 4.985980 4.867877 3.519946 3.268049 13 H 3.417648 3.694505 4.033079 2.951497 3.261328 14 C 3.061508 3.163795 3.003611 3.656708 4.074742 15 H 2.951506 2.829430 3.261260 3.417669 4.033043 16 H 3.519830 3.436635 3.267792 4.387862 4.867593 6 7 8 9 10 6 H 0.000000 7 C 3.826106 0.000000 8 H 4.524446 1.094335 0.000000 9 C 4.283058 1.468172 2.162460 0.000000 10 H 5.142990 2.162460 2.369384 1.094335 0.000000 11 C 3.163688 1.335702 2.111908 2.491235 3.405402 12 H 3.436555 2.127310 2.479066 3.480849 4.289072 13 H 2.829346 2.134003 3.097132 2.799501 3.858862 14 C 4.196578 2.491234 3.405402 1.335702 2.111908 15 H 3.694593 2.799501 3.858862 2.134003 3.097132 16 H 4.985928 3.480849 4.289073 2.127311 2.479066 11 12 13 14 15 11 C 0.000000 12 H 1.079944 0.000000 13 H 1.081071 1.804522 0.000000 14 C 3.012009 4.091357 2.811475 0.000000 15 H 2.811475 3.849474 2.236273 1.081071 0.000000 16 H 4.091357 5.170278 3.849474 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800058 2.4779449 1.7838851 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9922483074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000340 0.000000 -0.000033 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727835577098E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001178364 -0.000017336 -0.000218818 2 1 0.000138960 0.000010438 -0.000062580 3 1 0.000062776 0.000011124 0.000026651 4 6 0.001178358 0.000019462 -0.000218864 5 1 0.000062800 -0.000011002 0.000026644 6 1 0.000138982 -0.000010194 -0.000062587 7 6 -0.000613181 -0.000002608 0.000105549 8 1 -0.000054724 0.000000246 0.000011677 9 6 -0.000613200 0.000001524 0.000105525 10 1 -0.000054714 -0.000000340 0.000011666 11 6 -0.000608712 -0.000009561 0.000116070 12 1 -0.000055720 -0.000001202 0.000013793 13 1 -0.000047648 -0.000001484 0.000007673 14 6 -0.000608923 0.000008440 0.000116118 15 1 -0.000047679 0.000001393 0.000007688 16 1 -0.000055741 0.000001100 0.000013794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178364 RMS 0.000305846 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 = 0.011429377 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.05365 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013076 -0.662105 -0.421752 2 1 0 2.427898 -1.259750 0.377813 3 1 0 1.591373 -1.257467 -1.220569 4 6 0 2.011846 0.665524 -0.421904 5 1 0 1.589040 1.259920 -1.220857 6 1 0 2.425559 1.264120 0.377524 7 6 0 -1.350931 0.732936 -0.254831 8 1 0 -1.892097 1.183115 -1.092718 9 6 0 -1.349617 -0.735252 -0.254840 10 1 0 -1.889924 -1.186389 -1.092767 11 6 0 -0.759137 1.505187 0.660256 12 1 0 -0.781282 2.584319 0.624509 13 1 0 -0.209199 1.117690 1.506498 14 6 0 -0.756501 -1.506453 0.660276 15 1 0 -0.207312 -1.117984 1.506558 16 1 0 -0.776713 -2.585623 0.624515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125870 2.124277 0.000000 5 H 2.124277 3.099704 2.517388 1.081849 0.000000 6 H 2.125871 2.523871 3.099704 1.081000 1.804052 7 C 3.645620 4.318632 3.681237 3.367600 3.139163 8 H 4.370974 5.176138 4.255273 3.994830 3.484341 9 C 3.367628 3.865872 3.139230 3.645479 3.680979 10 H 3.994815 4.561970 3.484367 4.370749 4.254882 11 C 3.681447 4.228692 4.085909 3.091027 3.018720 12 H 4.409350 5.013637 4.877819 3.546593 3.282961 13 H 3.438652 3.725645 4.039842 2.975942 3.269917 14 C 3.090997 3.206406 3.018623 3.681351 4.085712 15 H 2.975959 2.870278 3.269855 3.438682 4.039815 16 H 3.546480 3.476828 3.282708 4.409196 4.877539 6 7 8 9 10 6 H 0.000000 7 C 3.865735 0.000000 8 H 4.561834 1.094338 0.000000 9 C 4.318487 1.468189 2.162512 0.000000 10 H 5.175920 2.162512 2.369505 1.094338 0.000000 11 C 3.206296 1.335655 2.111930 2.491111 3.405341 12 H 3.476745 2.127289 2.479143 3.480778 4.289098 13 H 2.870187 2.133980 3.097152 2.799333 3.858730 14 C 4.228656 2.491111 3.405341 1.335655 2.111930 15 H 3.725742 2.799332 3.858730 2.133980 3.097152 16 H 5.013589 3.480778 4.289098 2.127289 2.479144 11 12 13 14 15 11 C 0.000000 12 H 1.079951 0.000000 13 H 1.081070 1.804490 0.000000 14 C 3.011641 4.091004 2.811007 0.000000 15 H 2.811007 3.848961 2.235675 1.081070 0.000000 16 H 4.091004 5.169944 3.848960 1.079951 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816089 2.4346543 1.7612289 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7259309938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000363 0.000000 -0.000039 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726235538201E-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=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001861 -0.000025671 -0.000163080 2 1 0.000120413 0.000016101 -0.000071007 3 1 0.000051255 0.000016699 0.000044184 4 6 0.001001836 0.000027478 -0.000163122 5 1 0.000051288 -0.000016594 0.000044178 6 1 0.000120446 -0.000015896 -0.000071012 7 6 -0.000550858 -0.000002208 0.000097360 8 1 -0.000052604 0.000000010 0.000013364 9 6 -0.000550850 0.000001238 0.000097319 10 1 -0.000052590 -0.000000100 0.000013347 11 6 -0.000490149 -0.000006259 0.000069203 12 1 -0.000044568 -0.000000822 0.000008760 13 1 -0.000035264 -0.000000718 0.000001238 14 6 -0.000490337 0.000005352 0.000069253 15 1 -0.000035295 0.000000650 0.000001258 16 1 -0.000044583 0.000000739 0.000008758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001861 RMS 0.000259808 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 = 0.020437134 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.31486 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033434 -0.662070 -0.424797 2 1 0 2.461929 -1.259685 0.367616 3 1 0 1.598030 -1.257450 -1.216300 4 6 0 2.032204 0.665525 -0.424950 5 1 0 1.595697 1.259916 -1.216589 6 1 0 2.459591 1.264117 0.367325 7 6 0 -1.362355 0.732932 -0.252738 8 1 0 -1.905650 1.183147 -1.089234 9 6 0 -1.361040 -0.735269 -0.252748 10 1 0 -1.903471 -1.186444 -1.089287 11 6 0 -0.768864 1.505033 0.661319 12 1 0 -0.791758 2.584180 0.626235 13 1 0 -0.216399 1.117462 1.505886 14 6 0 -0.766232 -1.506318 0.661340 15 1 0 -0.214521 -1.117770 1.505951 16 1 0 -0.787193 -2.585503 0.626241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081911 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099750 2.517367 1.081911 0.000000 6 H 2.125855 2.523803 3.099750 1.081050 1.804193 7 C 3.675189 4.356662 3.695125 3.399593 3.155439 8 H 4.400305 5.212061 4.271818 4.026897 3.504503 9 C 3.399620 3.908318 3.155503 3.675049 3.694868 10 H 4.026877 4.602678 3.504523 4.400077 4.271424 11 C 3.705247 4.262388 4.093769 3.119412 3.029483 12 H 4.429957 5.042684 4.885094 3.572253 3.293876 13 H 3.457747 3.757649 4.042605 2.998098 3.273508 14 C 3.119387 3.250864 3.029389 3.705155 4.093577 15 H 2.998125 2.911929 3.273454 3.457788 4.042587 16 H 3.572144 3.518731 3.293626 4.429807 4.884817 6 7 8 9 10 6 H 0.000000 7 C 3.908184 0.000000 8 H 4.602547 1.094344 0.000000 9 C 4.356518 1.468202 2.162551 0.000000 10 H 5.211840 2.162551 2.369592 1.094344 0.000000 11 C 3.250752 1.335616 2.111949 2.491012 3.405291 12 H 3.518646 2.127273 2.479210 3.480723 4.289117 13 H 2.911829 2.133971 3.097181 2.799216 3.858642 14 C 4.262357 2.491012 3.405291 1.335616 2.111949 15 H 3.757756 2.799216 3.858642 2.133972 3.097181 16 H 5.042640 3.480723 4.289117 2.127273 2.479210 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.081074 1.804462 0.000000 14 C 3.011352 4.090728 2.810658 0.000000 15 H 2.810658 3.848576 2.235233 1.081074 0.000000 16 H 4.090728 5.169685 3.848576 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842477 2.3929653 1.7389627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4685436041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724864133079E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852643 -0.000038684 -0.000116469 2 1 0.000100876 0.000025011 -0.000086745 3 1 0.000045160 0.000025445 0.000067529 4 6 0.000852588 0.000040220 -0.000116507 5 1 0.000045207 -0.000025344 0.000067525 6 1 0.000100924 -0.000024847 -0.000086747 7 6 -0.000495404 -0.000000847 0.000090253 8 1 -0.000050032 -0.000000343 0.000015338 9 6 -0.000495375 -0.000000018 0.000090195 10 1 -0.000050016 0.000000256 0.000015314 11 6 -0.000392315 -0.000005071 0.000030127 12 1 -0.000035508 -0.000000636 0.000004832 13 1 -0.000025358 -0.000000028 -0.000004841 14 6 -0.000392484 0.000004338 0.000030181 15 1 -0.000025387 -0.000000020 -0.000004814 16 1 -0.000035519 0.000000570 0.000004830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852643 RMS 0.000221811 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 = 0.036576434 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.57603 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053463 -0.662038 -0.427237 2 1 0 2.498774 -1.259628 0.355965 3 1 0 1.601280 -1.257417 -1.209401 4 6 0 2.052234 0.665529 -0.427391 5 1 0 1.598949 1.259889 -1.209692 6 1 0 2.496437 1.264125 0.355673 7 6 0 -1.374257 0.732927 -0.250521 8 1 0 -1.920745 1.183164 -1.084934 9 6 0 -1.372941 -0.735284 -0.250532 10 1 0 -1.918559 -1.186487 -1.084993 11 6 0 -0.777822 1.504913 0.661667 12 1 0 -0.801405 2.584073 0.627172 13 1 0 -0.221847 1.117298 1.503923 14 6 0 -0.775194 -1.506215 0.661689 15 1 0 -0.219980 -1.117618 1.503994 16 1 0 -0.796842 -2.585415 0.627177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804403 0.000000 4 C 1.327567 2.125858 2.124293 0.000000 5 H 2.124294 3.099828 2.517307 1.082002 0.000000 6 H 2.125859 2.523754 3.099828 1.081120 1.804403 7 C 3.704918 4.397552 3.706041 3.431715 3.168225 8 H 4.430764 5.251244 4.286792 4.060157 3.522739 9 C 3.431740 3.953852 3.168287 3.704778 3.705783 10 H 4.060130 4.646992 3.522751 4.430531 4.286393 11 C 3.727944 4.297932 4.097742 3.146399 3.034972 12 H 4.449639 5.073339 4.889064 3.596689 3.299883 13 H 3.474544 3.790695 4.040445 3.017534 3.270984 14 C 3.146379 3.297444 3.034882 3.727857 4.097555 15 H 3.017574 2.954617 3.270940 3.474597 4.040438 16 H 3.596583 3.562632 3.299634 4.449493 4.888789 6 7 8 9 10 6 H 0.000000 7 C 3.953721 0.000000 8 H 4.646869 1.094353 0.000000 9 C 4.397409 1.468211 2.162581 0.000000 10 H 5.251019 2.162581 2.369652 1.094353 0.000000 11 C 3.297329 1.335584 2.111968 2.490935 3.405251 12 H 3.562546 2.127263 2.479269 3.480683 4.289134 13 H 2.954506 2.133978 3.097220 2.799141 3.858593 14 C 4.297906 2.490935 3.405251 1.335584 2.111968 15 H 3.790813 2.799141 3.858594 2.133978 3.097220 16 H 5.073298 3.480683 4.289134 2.127263 2.479269 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.081087 1.804441 0.000000 14 C 3.011130 4.090518 2.810404 0.000000 15 H 2.810404 3.848297 2.234917 1.081086 0.000000 16 H 4.090518 5.169490 3.848297 1.079969 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880895 2.3531464 1.7172444 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2227127758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723677037787E-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=1.32D-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 0.000727806 -0.000058530 -0.000077542 2 1 0.000077958 0.000038621 -0.000112256 3 1 0.000046484 0.000038800 0.000099330 4 6 0.000727711 0.000059841 -0.000077578 5 1 0.000046555 -0.000038690 0.000099330 6 1 0.000078029 -0.000038507 -0.000112255 7 6 -0.000446658 0.000001650 0.000084746 8 1 -0.000047007 -0.000000855 0.000017856 9 6 -0.000446601 -0.000002421 0.000084669 10 1 -0.000046989 0.000000770 0.000017821 11 6 -0.000312560 -0.000006082 -0.000002999 12 1 -0.000028175 -0.000000638 0.000001766 13 1 -0.000017811 0.000000648 -0.000010874 14 6 -0.000312722 0.000005489 -0.000002937 15 1 -0.000017837 -0.000000680 -0.000010836 16 1 -0.000028182 0.000000584 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727806 RMS 0.000191601 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 = 0.064252404 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 7.83717 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072953 -0.662008 -0.428998 2 1 0 2.538652 -1.259578 0.342405 3 1 0 1.600462 -1.257365 -1.199260 4 6 0 2.071724 0.665535 -0.429152 5 1 0 1.598131 1.259837 -1.199552 6 1 0 2.536315 1.264146 0.342111 7 6 0 -1.386537 0.732919 -0.248208 8 1 0 -1.937317 1.183169 -1.079802 9 6 0 -1.385219 -0.735298 -0.248221 10 1 0 -1.935121 -1.186520 -1.079870 11 6 0 -0.785890 1.504820 0.661248 12 1 0 -0.810122 2.583992 0.627298 13 1 0 -0.225372 1.117181 1.500502 14 6 0 -0.783267 -1.506137 0.661272 15 1 0 -0.223519 -1.117508 1.500583 16 1 0 -0.805561 -2.585350 0.627302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.082129 1.804698 0.000000 4 C 1.327543 2.125883 2.124311 0.000000 5 H 2.124311 3.099946 2.517203 1.082129 0.000000 6 H 2.125884 2.523725 3.099946 1.081216 1.804698 7 C 3.734512 4.441394 3.713206 3.463648 3.176624 8 H 4.462118 5.293768 4.299576 4.094351 3.538306 9 C 3.463670 4.002558 3.176684 3.734371 3.712947 10 H 4.094314 4.694981 3.538307 4.461877 4.299169 11 C 3.749235 4.335451 4.097051 3.171645 3.034163 12 H 4.468154 5.105731 4.889096 3.619614 3.300068 13 H 3.488665 3.824919 4.032475 3.033843 3.261258 14 C 3.171629 3.346283 3.034077 3.749154 4.096868 15 H 3.033899 2.998524 3.261229 3.488734 4.032481 16 H 3.619510 3.608683 3.299820 4.468010 4.888823 6 7 8 9 10 6 H 0.000000 7 C 4.002431 0.000000 8 H 4.694868 1.094364 0.000000 9 C 4.441250 1.468218 2.162604 0.000000 10 H 5.293537 2.162604 2.369690 1.094364 0.000000 11 C 3.346165 1.335559 2.111989 2.490875 3.405222 12 H 3.608597 2.127260 2.479328 3.480655 4.289150 13 H 2.998397 2.133998 3.097270 2.799100 3.858575 14 C 4.335430 2.490875 3.405222 1.335559 2.111989 15 H 3.825051 2.799100 3.858576 2.133998 3.097270 16 H 5.105692 3.480655 4.289150 2.127260 2.479328 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.081107 1.804426 0.000000 14 C 3.010958 4.090358 2.810223 0.000000 15 H 2.810223 3.848095 2.234691 1.081107 0.000000 16 H 4.090358 5.169344 3.848095 1.079978 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933001 2.3155294 1.6962733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9916316859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722633573049E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624839 -0.000087290 -0.000045150 2 1 0.000048789 0.000058327 -0.000149599 3 1 0.000057751 0.000058161 0.000141788 4 6 0.000624688 0.000088415 -0.000045187 5 1 0.000057857 -0.000058018 0.000141793 6 1 0.000048896 -0.000058277 -0.000149593 7 6 -0.000404360 0.000005308 0.000081180 8 1 -0.000043554 -0.000001552 0.000021054 9 6 -0.000404275 -0.000005991 0.000081078 10 1 -0.000043537 0.000001468 0.000021002 11 6 -0.000248693 -0.000009085 -0.000031568 12 1 -0.000022293 -0.000000795 -0.000000644 13 1 -0.000012468 0.000001373 -0.000017032 14 6 -0.000248852 0.000008597 -0.000031493 15 1 -0.000012490 -0.000001390 -0.000016977 16 1 -0.000022298 0.000000750 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624839 RMS 0.000169731 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105865951 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.09827 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091665 -0.661981 -0.430030 2 1 0 2.581494 -1.259536 0.326467 3 1 0 1.595148 -1.257292 -1.185304 4 6 0 2.090437 0.665541 -0.430185 5 1 0 1.592818 1.259757 -1.185597 6 1 0 2.579158 1.264180 0.326172 7 6 0 -1.399045 0.732911 -0.245831 8 1 0 -1.955175 1.183165 -1.073873 9 6 0 -1.397724 -0.735312 -0.245848 10 1 0 -1.952963 -1.186547 -1.073954 11 6 0 -0.792970 1.504747 0.660043 12 1 0 -0.817829 2.583931 0.626616 13 1 0 -0.226904 1.117099 1.495597 14 6 0 -0.790352 -1.506077 0.660069 15 1 0 -0.225069 -1.117430 1.495689 16 1 0 -0.813267 -2.585303 0.626617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082295 1.805086 0.000000 4 C 1.327522 2.125931 2.124336 0.000000 5 H 2.124336 3.100106 2.517050 1.082296 0.000000 6 H 2.125931 2.523717 3.100106 1.081339 1.805086 7 C 3.763603 4.487991 3.716007 3.494997 3.179932 8 H 4.493998 5.339393 4.309646 4.129074 3.550578 9 C 3.495016 4.054199 3.179987 3.763460 3.715745 10 H 4.129023 4.746347 3.550563 4.493746 4.309226 11 C 3.768832 4.374877 4.091122 3.194824 3.026284 12 H 4.485265 5.139818 4.884722 3.640750 3.293748 13 H 3.499847 3.860357 4.018064 3.046737 3.243538 14 C 3.194815 3.397267 3.026203 3.768757 4.090944 15 H 3.046816 3.043694 3.243528 3.499935 4.018087 16 H 3.640647 3.656796 3.293499 4.485122 4.884450 6 7 8 9 10 6 H 0.000000 7 C 4.054076 0.000000 8 H 4.746248 1.094378 0.000000 9 C 4.487846 1.468224 2.162621 0.000000 10 H 5.339151 2.162621 2.369713 1.094378 0.000000 11 C 3.397145 1.335540 2.112014 2.490830 3.405201 12 H 3.656711 2.127264 2.479388 3.480639 4.289169 13 H 3.043546 2.134031 3.097332 2.799085 3.858582 14 C 4.374861 2.490829 3.405201 1.335539 2.112013 15 H 3.860508 2.799085 3.858582 2.134031 3.097332 16 H 5.139780 3.480639 4.289169 2.127264 2.479388 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.081135 1.804416 0.000000 14 C 3.010825 4.090237 2.810095 0.000000 15 H 2.810094 3.847951 2.234530 1.081135 0.000000 16 H 4.090238 5.169237 3.847951 1.079988 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999981 2.2804526 1.6762638 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7785959746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721696667629E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541452 -0.000125652 -0.000018445 2 1 0.000010916 0.000084583 -0.000198591 3 1 0.000081103 0.000083985 0.000194818 4 6 0.000541229 0.000126626 -0.000018487 5 1 0.000081257 -0.000083786 0.000194830 6 1 0.000011071 -0.000084616 -0.000198579 7 6 -0.000368208 0.000009908 0.000079525 8 1 -0.000039785 -0.000002400 0.000024818 9 6 -0.000368088 -0.000010508 0.000079388 10 1 -0.000039773 0.000002316 0.000024742 11 6 -0.000198774 -0.000013588 -0.000056329 12 1 -0.000017649 -0.000001063 -0.000002543 13 1 -0.000009071 0.000002153 -0.000023219 14 6 -0.000198942 0.000013176 -0.000056235 15 1 -0.000009085 -0.000002159 -0.000023140 16 1 -0.000017653 0.000001024 -0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541452 RMS 0.000157531 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 = 0.000000238 at pt 17 Maximum DWI gradient std dev = 0.169221336 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.35934 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109396 -0.661956 -0.430339 2 1 0 2.626846 -1.259503 0.307759 3 1 0 1.585373 -1.257197 -1.167148 4 6 0 2.108168 0.665548 -0.430494 5 1 0 1.583044 1.259646 -1.167442 6 1 0 2.624510 1.264225 0.307463 7 6 0 -1.411593 0.732903 -0.243429 8 1 0 -1.974000 1.183154 -1.067242 9 6 0 -1.410267 -0.735326 -0.243450 10 1 0 -1.971766 -1.186569 -1.067340 11 6 0 -0.799030 1.504691 0.658090 12 1 0 -0.824499 2.583887 0.625173 13 1 0 -0.226536 1.117043 1.489299 14 6 0 -0.796417 -1.506032 0.658119 15 1 0 -0.224724 -1.117375 1.489408 16 1 0 -0.819936 -2.585272 0.625171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082497 1.805552 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100299 2.516844 1.082497 0.000000 6 H 2.125998 2.523729 3.100299 1.081483 1.805552 7 C 3.791825 4.536792 3.714238 3.525372 3.177910 8 H 4.525948 5.387484 4.316762 4.163828 3.559277 9 C 3.525386 4.108147 3.177960 3.791678 3.713971 10 H 4.163758 4.800359 3.559240 4.525679 4.316325 11 C 3.786552 4.415894 4.079815 3.215739 3.011127 12 H 4.500816 5.175343 4.875841 3.659917 3.280754 13 H 3.508052 3.896896 3.997092 3.056190 3.217637 14 C 3.215736 3.449965 3.011054 3.786483 4.079643 15 H 3.056297 3.089974 3.217652 3.508165 3.997137 16 H 3.659813 3.706578 3.280503 4.500672 4.875568 6 7 8 9 10 6 H 0.000000 7 C 4.108031 0.000000 8 H 4.800279 1.094393 0.000000 9 C 4.536644 1.468229 2.162636 0.000000 10 H 5.387229 2.162636 2.369724 1.094393 0.000000 11 C 3.449839 1.335525 2.112039 2.490795 3.405187 12 H 3.706496 2.127274 2.479450 3.480633 4.289191 13 H 3.089800 2.134074 3.097403 2.799091 3.858608 14 C 4.415884 2.490795 3.405186 1.335525 2.112039 15 H 3.897069 2.799091 3.858609 2.134074 3.097402 16 H 5.175304 3.480633 4.289191 2.127274 2.479450 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 H 1.081170 1.804413 0.000000 14 C 3.010724 4.090148 2.810009 0.000000 15 H 2.810009 3.847853 2.234419 1.081170 0.000000 16 H 4.090149 5.169161 3.847854 1.079999 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082070 2.2481463 1.6573891 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5860932125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720833827565E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475408 -0.000171315 0.000003124 2 1 -0.000036123 0.000115821 -0.000254864 3 1 0.000116681 0.000114721 0.000254097 4 6 0.000475101 0.000172170 0.000003074 5 1 0.000116892 -0.000114441 0.000254115 6 1 -0.000035911 -0.000115955 -0.000254844 7 6 -0.000337846 0.000014857 0.000079265 8 1 -0.000035948 -0.000003298 0.000028720 9 6 -0.000337683 -0.000015378 0.000079082 10 1 -0.000035936 0.000003211 0.000028608 11 6 -0.000160944 -0.000018754 -0.000077278 12 1 -0.000014071 -0.000001371 -0.000004028 13 1 -0.000007206 0.000002922 -0.000028993 14 6 -0.000161128 0.000018390 -0.000077155 15 1 -0.000007218 -0.000002917 -0.000028878 16 1 -0.000014068 0.000001338 -0.000004046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475408 RMS 0.000155784 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 = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.247875169 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.62043 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.126054 -0.661933 -0.429994 2 1 0 2.673898 -1.259478 0.286058 3 1 0 1.571753 -1.257078 -1.144717 4 6 0 2.124826 0.665555 -0.430150 5 1 0 1.569425 1.259506 -1.145012 6 1 0 2.671564 1.264282 0.285762 7 6 0 -1.424011 0.732894 -0.241031 8 1 0 -1.993404 1.183139 -1.060056 9 6 0 -1.422678 -0.735339 -0.241059 10 1 0 -1.991138 -1.186587 -1.060179 11 6 0 -0.804136 1.504649 0.655488 12 1 0 -0.830203 2.583858 0.623074 13 1 0 -0.224551 1.117011 1.481825 14 6 0 -0.801531 -1.506000 0.655522 15 1 0 -0.222771 -1.117341 1.481957 16 1 0 -0.825635 -2.585253 0.623066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082717 1.806058 0.000000 4 C 1.327488 2.126073 2.124385 0.000000 5 H 2.124386 3.100501 2.516586 1.082717 0.000000 6 H 2.126073 2.523761 3.100501 1.081631 1.806058 7 C 3.818929 4.586964 3.708267 3.554511 3.170988 8 H 4.557544 5.437105 4.321131 4.198154 3.564660 9 C 3.554516 4.163473 3.171029 3.818775 3.707994 10 H 4.198055 4.855948 3.564591 4.557250 4.320668 11 C 3.802416 4.457982 4.063585 3.234426 2.989262 12 H 4.514816 5.211864 4.862845 3.677141 3.261633 13 H 3.513551 3.934281 3.970105 3.062521 3.184168 14 C 3.234432 3.503696 2.989197 3.802355 4.063419 15 H 3.062668 3.137048 3.184220 3.513700 3.970181 16 H 3.677032 3.757391 3.261376 4.514669 4.862570 6 7 8 9 10 6 H 0.000000 7 C 4.163366 0.000000 8 H 4.855897 1.094408 0.000000 9 C 4.586811 1.468234 2.162647 0.000000 10 H 5.436828 2.162647 2.369727 1.094408 0.000000 11 C 3.503565 1.335514 2.112065 2.490770 3.405178 12 H 3.757317 2.127287 2.479511 3.480635 4.289214 13 H 3.136835 2.134124 3.097479 2.799114 3.858650 14 C 4.457978 2.490770 3.405177 1.335514 2.112064 15 H 3.934487 2.799114 3.858650 2.134124 3.097478 16 H 5.211822 3.480635 4.289214 2.127287 2.479511 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 H 1.081210 1.804413 0.000000 14 C 3.010650 4.090086 2.809959 0.000000 15 H 2.809959 3.847795 2.234353 1.081209 0.000000 16 H 4.090087 5.169113 3.847795 1.080010 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178259 2.2186028 1.6397099 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4147350132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720018966308E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424442 -0.000218664 0.000019816 2 1 -0.000089606 0.000148244 -0.000309911 3 1 0.000161390 0.000146564 0.000311125 4 6 0.000424052 0.000219427 0.000019758 5 1 0.000161658 -0.000146186 0.000311149 6 1 -0.000089335 -0.000148494 -0.000309885 7 6 -0.000312764 0.000019358 0.000079573 8 1 -0.000032336 -0.000004099 0.000032120 9 6 -0.000312549 -0.000019789 0.000079317 10 1 -0.000032340 0.000004000 0.000031951 11 6 -0.000133409 -0.000023548 -0.000093808 12 1 -0.000011399 -0.000001647 -0.000005157 13 1 -0.000006403 0.000003573 -0.000033698 14 6 -0.000133612 0.000023196 -0.000093642 15 1 -0.000006393 -0.000003551 -0.000033526 16 1 -0.000011397 0.000001615 -0.000005181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424442 RMS 0.000162503 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332619637 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.88156 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.141714 -0.661911 -0.429130 2 1 0 2.721673 -1.259460 0.261372 3 1 0 1.555419 -1.256939 -1.118293 4 6 0 2.140486 0.665562 -0.429287 5 1 0 1.553091 1.259342 -1.118589 6 1 0 2.719339 1.264346 0.261074 7 6 0 -1.436190 0.732886 -0.238656 8 1 0 -2.013016 1.183121 -1.052489 9 6 0 -1.434846 -0.735352 -0.238692 10 1 0 -2.010709 -1.186602 -1.052644 11 6 0 -0.808466 1.504619 0.652390 12 1 0 -0.835109 2.583841 0.620463 13 1 0 -0.221386 1.117002 1.473484 14 6 0 -0.805869 -1.505978 0.652428 15 1 0 -0.219647 -1.117328 1.473646 16 1 0 -0.830535 -2.585246 0.620447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081762 0.000000 3 H 1.082934 1.806552 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100683 2.516281 1.082934 0.000000 6 H 2.126146 2.523807 3.100683 1.081762 1.806551 7 C 3.844884 4.637596 3.699039 3.582385 3.160259 8 H 4.588519 5.487232 4.323419 4.231765 3.567535 9 C 3.582379 4.219171 3.160290 3.844722 3.698756 10 H 4.231629 4.911963 3.567425 4.588192 4.322923 11 C 3.816687 4.500546 4.043448 3.251209 2.962006 12 H 4.527475 5.248868 4.846595 3.692687 3.237608 13 H 3.516918 3.972201 3.938266 3.066394 3.144499 14 C 3.251225 3.557703 2.961951 3.816635 4.043290 15 H 3.066592 3.184520 3.144598 3.517112 3.938381 16 H 3.692573 3.808520 3.237343 4.527324 4.846316 6 7 8 9 10 6 H 0.000000 7 C 4.219076 0.000000 8 H 4.911948 1.094424 0.000000 9 C 4.637436 1.468239 2.162657 0.000000 10 H 5.486925 2.162657 2.369723 1.094423 0.000000 11 C 3.557565 1.335504 2.112087 2.490753 3.405172 12 H 3.808455 2.127303 2.479567 3.480643 4.289238 13 H 3.184260 2.134178 3.097555 2.799152 3.858703 14 C 4.500550 2.490753 3.405172 1.335504 2.112087 15 H 3.972447 2.799152 3.858704 2.134178 3.097554 16 H 5.248820 3.480643 4.289238 2.127303 2.479566 11 12 13 14 15 11 C 0.000000 12 H 1.080023 0.000000 13 H 1.081252 1.804416 0.000000 14 C 3.010598 4.090049 2.809943 0.000000 15 H 2.809943 3.847775 2.234331 1.081251 0.000000 16 H 4.090049 5.169089 3.847775 1.080023 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286365 2.1915105 1.6231319 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2626158665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000333 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719234384904E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386310 -0.000260683 0.000031678 2 1 -0.000144180 0.000177114 -0.000354143 3 1 0.000209425 0.000174746 0.000356269 4 6 0.000385846 0.000261377 0.000031610 5 1 0.000209745 -0.000174266 0.000356297 6 1 -0.000143857 -0.000177477 -0.000354112 7 6 -0.000292122 0.000022710 0.000079600 8 1 -0.000029189 -0.000004669 0.000034438 9 6 -0.000291855 -0.000023063 0.000079270 10 1 -0.000029202 0.000004560 0.000034215 11 6 -0.000114610 -0.000027092 -0.000105090 12 1 -0.000009532 -0.000001831 -0.000005935 13 1 -0.000006218 0.000004003 -0.000036740 14 6 -0.000114840 0.000026741 -0.000104877 15 1 -0.000006195 -0.000003968 -0.000036514 16 1 -0.000009527 0.000001798 -0.000005967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386310 RMS 0.000172924 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419667821 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.141324 -0.661912 -0.429066 2 1 0 2.722245 -1.259451 0.259426 3 1 0 1.554070 -1.256919 -1.116233 4 6 0 2.140097 0.665562 -0.429223 5 1 0 1.551743 1.259319 -1.116530 6 1 0 2.719911 1.264337 0.259128 7 6 0 -1.435824 0.732888 -0.238781 8 1 0 -2.012344 1.183123 -1.052780 9 6 0 -1.434481 -0.735353 -0.238816 10 1 0 -2.010038 -1.186604 -1.052935 11 6 0 -0.808416 1.504617 0.652442 12 1 0 -0.835031 2.583840 0.620504 13 1 0 -0.221668 1.117000 1.473725 14 6 0 -0.805819 -1.505976 0.652480 15 1 0 -0.219928 -1.117326 1.473886 16 1 0 -0.830457 -2.585244 0.620488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082173 1.804737 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516239 1.082173 0.000000 6 H 2.125749 2.523789 3.099602 1.080992 1.804737 7 C 3.844173 4.637581 3.697123 3.581622 3.158027 8 H 4.587607 5.486747 4.321706 4.230775 3.565471 9 C 3.581616 4.219158 3.158058 3.844011 3.696840 10 H 4.230641 4.911425 3.565363 4.587282 4.321211 11 C 3.816344 4.501122 4.041736 3.250806 2.959693 12 H 4.527162 5.249331 4.845151 3.692303 3.235480 13 H 3.516941 3.973495 3.936574 3.066421 3.142397 14 C 3.250822 3.558441 2.959637 3.816291 4.041578 15 H 3.066618 3.186141 3.142495 3.517134 3.936689 16 H 3.692189 3.809171 3.235216 4.527011 4.844872 6 7 8 9 10 6 H 0.000000 7 C 4.219062 0.000000 8 H 4.911409 1.094387 0.000000 9 C 4.637421 1.468241 2.162641 0.000000 10 H 5.486441 2.162641 2.369728 1.094387 0.000000 11 C 3.558303 1.335472 2.112009 2.490735 3.405125 12 H 3.809107 2.127286 2.479506 3.480634 4.289205 13 H 3.185882 2.134102 3.097437 2.799093 3.858609 14 C 4.501126 2.490735 3.405124 1.335472 2.112009 15 H 3.973740 2.799093 3.858609 2.134102 3.097437 16 H 5.249283 3.480634 4.289205 2.127286 2.479506 11 12 13 14 15 11 C 0.000000 12 H 1.080024 0.000000 13 H 1.081215 1.804389 0.000000 14 C 3.010594 4.090045 2.809925 0.000000 15 H 2.809924 3.847758 2.234326 1.081214 0.000000 16 H 4.090046 5.169087 3.847759 1.080024 1.804389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288426 2.1922860 1.6235267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2739080245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719219565961E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389252 0.000000033 0.000027678 2 1 0.000103264 0.000000445 -0.000059023 3 1 -0.000037595 0.000000739 0.000063604 4 6 0.000389265 0.000000666 0.000027661 5 1 -0.000037591 -0.000000797 0.000063601 6 1 0.000103267 -0.000000269 -0.000059026 7 6 -0.000306728 -0.000000141 0.000059677 8 1 -0.000041800 -0.000000056 0.000016416 9 6 -0.000306434 -0.000000395 0.000059436 10 1 -0.000041699 -0.000000016 0.000016335 11 6 -0.000103900 -0.000000635 -0.000083764 12 1 -0.000009916 -0.000000022 -0.000006022 13 1 0.000007369 0.000000025 -0.000018494 14 6 -0.000104128 0.000000436 -0.000083618 15 1 0.000007271 -0.000000015 -0.000018420 16 1 -0.000009898 0.000000004 -0.000006040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389265 RMS 0.000109886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007628029 Magnitude of analytic gradient = 0.0007613113 Magnitude of difference = 0.0000048301 Angle between gradients (degrees)= 0.3454 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000896 at pt 63 Maximum DWI gradient std dev = 0.692407167 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.14274 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156631 -0.661891 -0.427904 2 1 0 2.769185 -1.259450 0.233970 3 1 0 1.537873 -1.256785 -1.088478 4 6 0 2.155404 0.665568 -0.428061 5 1 0 1.535548 1.259161 -1.088776 6 1 0 2.766852 1.264416 0.233670 7 6 0 -1.448113 0.732879 -0.236317 8 1 0 -2.032557 1.183100 -1.044724 9 6 0 -1.446756 -0.735366 -0.236364 10 1 0 -2.030195 -1.186615 -1.044923 11 6 0 -0.812293 1.504601 0.648966 12 1 0 -0.839485 2.583837 0.617503 13 1 0 -0.217583 1.117017 1.464624 14 6 0 -0.809706 -1.505967 0.649011 15 1 0 -0.215896 -1.117337 1.464825 16 1 0 -0.834901 -2.585250 0.617477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081839 0.000000 3 H 1.083106 1.806932 0.000000 4 C 1.327459 2.126195 2.124367 0.000000 5 H 2.124367 3.100793 2.515946 1.083106 0.000000 6 H 2.126195 2.523867 3.100793 1.081839 1.806932 7 C 3.869918 4.687872 3.687961 3.609243 3.147362 8 H 4.618847 5.536951 4.324687 4.264637 3.569187 9 C 3.609222 4.274346 3.147378 3.869744 3.687666 10 H 4.264453 4.967385 3.569024 4.618478 4.324149 11 C 3.829862 4.543037 4.020851 3.266679 2.931271 12 H 4.539200 5.285873 4.828310 3.707064 3.210442 13 H 3.518958 4.010347 3.903189 3.068735 3.100568 14 C 3.266706 3.611301 2.931227 3.829821 4.020703 15 H 3.068997 3.232013 3.100727 3.519210 3.903355 16 H 3.706939 3.859308 3.210165 4.539041 4.828024 6 7 8 9 10 6 H 0.000000 7 C 4.274266 0.000000 8 H 4.967417 1.094439 0.000000 9 C 4.687702 1.468246 2.162666 0.000000 10 H 5.536607 2.162665 2.369716 1.094438 0.000000 11 C 3.611155 1.335495 2.112106 2.490743 3.405171 12 H 3.859258 2.127318 2.479614 3.480657 4.289261 13 H 3.231691 2.134236 3.097632 2.799204 3.858770 14 C 4.543050 2.490743 3.405170 1.335495 2.112106 15 H 4.010646 2.799204 3.858770 2.134235 3.097630 16 H 5.285817 3.480657 4.289260 2.127318 2.479613 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 H 1.081295 1.804422 0.000000 14 C 3.010569 4.090034 2.809960 0.000000 15 H 2.809960 3.847793 2.234354 1.081294 0.000000 16 H 4.090034 5.169089 3.847793 1.080037 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403301 2.1662657 1.6074028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1253686715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718471175527E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358756 -0.000284846 0.000038539 2 1 -0.000186366 0.000193811 -0.000372553 3 1 0.000246744 0.000190670 0.000374630 4 6 0.000358262 0.000285490 0.000038462 5 1 0.000247090 -0.000190109 0.000374653 6 1 -0.000186016 -0.000194264 -0.000372524 7 6 -0.000274519 0.000024920 0.000079072 8 1 -0.000026369 -0.000005010 0.000035590 9 6 -0.000274190 -0.000025185 0.000078643 10 1 -0.000026398 0.000004884 0.000035294 11 6 -0.000103451 -0.000029347 -0.000110741 12 1 -0.000008363 -0.000001934 -0.000006355 13 1 -0.000006581 0.000004222 -0.000038072 14 6 -0.000103705 0.000028969 -0.000110468 15 1 -0.000006538 -0.000004171 -0.000037775 16 1 -0.000008356 0.000001899 -0.000006396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374653 RMS 0.000179063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.461825390 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156178 -0.661892 -0.427832 2 1 0 2.769677 -1.259438 0.231797 3 1 0 1.536482 -1.256762 -1.086184 4 6 0 2.154951 0.665568 -0.427989 5 1 0 1.534156 1.259137 -1.086482 6 1 0 2.767345 1.264404 0.231498 7 6 0 -1.447673 0.732881 -0.236475 8 1 0 -2.031736 1.183103 -1.045103 9 6 0 -1.446316 -0.735367 -0.236522 10 1 0 -2.029376 -1.186617 -1.045300 11 6 0 -0.812249 1.504598 0.649042 12 1 0 -0.839410 2.583836 0.617564 13 1 0 -0.217948 1.117014 1.464945 14 6 0 -0.809662 -1.505965 0.649087 15 1 0 -0.216259 -1.117335 1.465145 16 1 0 -0.834826 -2.585249 0.617538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082276 1.804952 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.123930 3.099612 2.515900 1.082276 0.000000 6 H 2.125760 2.523844 3.099612 1.080997 1.804952 7 C 3.869075 4.687713 3.685900 3.608338 3.144958 8 H 4.617754 5.536249 4.322824 4.263451 3.566943 9 C 3.608318 4.274175 3.144974 3.868901 3.685606 10 H 4.263269 4.966608 3.566782 4.617386 4.322287 11 C 3.829477 4.543588 4.019037 3.266228 2.928808 12 H 4.538848 5.286311 4.826781 3.706633 3.208180 13 H 3.519031 4.011743 3.901422 3.068819 3.098362 14 C 3.266254 3.612004 2.928764 3.829436 4.018889 15 H 3.069079 3.233752 3.098519 3.519281 3.901586 16 H 3.706508 3.859924 3.207904 4.538690 4.826496 6 7 8 9 10 6 H 0.000000 7 C 4.274095 0.000000 8 H 4.966638 1.094399 0.000000 9 C 4.687543 1.468248 2.162648 0.000000 10 H 5.535906 2.162648 2.369722 1.094399 0.000000 11 C 3.611860 1.335460 2.112021 2.490724 3.405119 12 H 3.859874 2.127299 2.479547 3.480647 4.289225 13 H 3.233433 2.134153 3.097504 2.799141 3.858668 14 C 4.543600 2.490724 3.405118 1.335460 2.112021 15 H 4.012039 2.799141 3.858668 2.134153 3.097504 16 H 5.286255 3.480647 4.289224 2.127299 2.479547 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 H 1.081255 1.804393 0.000000 14 C 3.010564 4.090030 2.809941 0.000000 15 H 2.809940 3.847776 2.234350 1.081254 0.000000 16 H 4.090031 5.169086 3.847776 1.080038 1.804393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405122 2.1671461 1.6078618 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1379471151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718453704984E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362014 -0.000000189 0.000033278 2 1 0.000098798 0.000000582 -0.000063297 3 1 -0.000037669 0.000000896 0.000068680 4 6 0.000362035 0.000000839 0.000033251 5 1 -0.000037664 -0.000000952 0.000068676 6 1 0.000098803 -0.000000416 -0.000063301 7 6 -0.000290995 -0.000000084 0.000057254 8 1 -0.000040114 -0.000000064 0.000016208 9 6 -0.000290623 -0.000000424 0.000056947 10 1 -0.000039988 -0.000000006 0.000016105 11 6 -0.000091317 -0.000000385 -0.000086972 12 1 -0.000008751 0.000000000 -0.000006384 13 1 0.000007950 0.000000079 -0.000018670 14 6 -0.000091584 0.000000208 -0.000086791 15 1 0.000007830 -0.000000068 -0.000018576 16 1 -0.000008725 -0.000000017 -0.000006408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362035 RMS 0.000103724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007208234 Magnitude of analytic gradient = 0.0007186201 Magnitude of difference = 0.0000063726 Angle between gradients (degrees)= 0.4760 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765192708 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.40394 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171116 -0.661870 -0.426503 2 1 0 2.815808 -1.259442 0.204199 3 1 0 1.520374 -1.256621 -1.056006 4 6 0 2.169891 0.665574 -0.426662 5 1 0 1.518051 1.258971 -1.056307 6 1 0 2.813478 1.264486 0.203896 7 6 0 -1.459818 0.732873 -0.233999 8 1 0 -2.051843 1.183079 -1.036899 9 6 0 -1.458443 -0.735380 -0.234061 10 1 0 -2.049411 -1.186627 -1.037154 11 6 0 -0.815893 1.504592 0.645394 12 1 0 -0.843597 2.583843 0.614359 13 1 0 -0.213640 1.117053 1.455573 14 6 0 -0.813319 -1.505965 0.645447 15 1 0 -0.212019 -1.117368 1.455826 16 1 0 -0.838998 -2.585264 0.614320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081898 0.000000 3 H 1.083267 1.807283 0.000000 4 C 1.327445 2.126236 2.124330 0.000000 5 H 2.124330 3.100879 2.515593 1.083267 0.000000 6 H 2.126236 2.523929 3.100879 1.081899 1.807283 7 C 3.894361 4.737332 3.676319 3.635441 3.133795 8 H 4.648635 5.585719 4.325879 4.296886 3.570753 9 C 3.635401 4.328502 3.133789 3.894172 3.676009 10 H 4.296639 5.021614 3.570520 4.648209 4.325286 11 C 3.842492 4.585171 3.997149 3.281488 2.898864 12 H 4.550444 5.322623 4.809121 3.720832 3.181791 13 H 3.520489 4.048608 3.866415 3.070483 3.054249 14 C 3.281528 3.664155 2.898833 3.842465 3.997014 15 H 3.070826 3.279404 3.054485 3.520815 3.866645 16 H 3.720692 3.909426 3.181496 4.550275 4.808827 6 7 8 9 10 6 H 0.000000 7 C 4.328443 0.000000 8 H 5.021707 1.094453 0.000000 9 C 4.737149 1.468254 2.162674 0.000000 10 H 5.585324 2.162674 2.369708 1.094452 0.000000 11 C 3.664002 1.335485 2.112120 2.490740 3.405171 12 H 3.909396 2.127330 2.479648 3.480675 4.289281 13 H 3.279006 2.134294 3.097703 2.799269 3.858845 14 C 4.585196 2.490740 3.405171 1.335485 2.112119 15 H 4.048974 2.799269 3.858846 2.134293 3.097702 16 H 5.322557 3.480675 4.289281 2.127330 2.479647 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 H 1.081335 1.804428 0.000000 14 C 3.010558 4.090039 2.810008 0.000000 15 H 2.810007 3.847847 2.234422 1.081334 0.000000 16 H 4.090039 5.169109 3.847848 1.080053 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525741 2.1422031 1.5922279 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9974725630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000335 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717731492521E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339792 -0.000302767 0.000040360 2 1 -0.000226651 0.000206425 -0.000379723 3 1 0.000283445 0.000202344 0.000380778 4 6 0.000339291 0.000303376 0.000040268 5 1 0.000283804 -0.000201697 0.000380788 6 1 -0.000226285 -0.000206967 -0.000379701 7 6 -0.000259150 0.000025357 0.000077171 8 1 -0.000024076 -0.000005015 0.000035090 9 6 -0.000258752 -0.000025532 0.000076627 10 1 -0.000024119 0.000004868 0.000034711 11 6 -0.000098614 -0.000029601 -0.000109908 12 1 -0.000007805 -0.000001899 -0.000006389 13 1 -0.000007128 0.000004151 -0.000037218 14 6 -0.000098893 0.000029181 -0.000109569 15 1 -0.000007064 -0.000004082 -0.000036843 16 1 -0.000007795 0.000001860 -0.000006442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380788 RMS 0.000184035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000960 at pt 26 Maximum DWI gradient std dev = 0.511344821 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170609 -0.661872 -0.426427 2 1 0 2.816222 -1.259429 0.201804 3 1 0 1.518961 -1.256599 -1.053493 4 6 0 2.169384 0.665574 -0.426586 5 1 0 1.516638 1.258947 -1.053795 6 1 0 2.813892 1.264473 0.201501 7 6 0 -1.459317 0.732874 -0.234186 8 1 0 -2.050903 1.183083 -1.037353 9 6 0 -1.457943 -0.735381 -0.234246 10 1 0 -2.048474 -1.186629 -1.037606 11 6 0 -0.815853 1.504590 0.645493 12 1 0 -0.843522 2.583843 0.614439 13 1 0 -0.214070 1.117052 1.455969 14 6 0 -0.813277 -1.505963 0.645546 15 1 0 -0.212445 -1.117367 1.456220 16 1 0 -0.838924 -2.585263 0.614400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082385 1.805177 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123868 3.099623 2.515548 1.082386 0.000000 6 H 2.125773 2.523903 3.099623 1.081002 1.805177 7 C 3.893409 4.737045 3.674154 3.634421 3.131265 8 H 4.647392 5.584826 4.323914 4.295540 3.568386 9 C 3.634381 4.328193 3.131260 3.893220 3.673845 10 H 4.295297 5.020628 3.568157 4.646969 4.323324 11 C 3.842072 4.585698 3.995256 3.280996 2.896279 12 H 4.550060 5.323038 4.807527 3.720361 3.179419 13 H 3.520608 4.050094 3.864585 3.070618 3.051951 14 C 3.281035 3.664826 2.896248 3.842044 3.995121 15 H 3.070959 3.281245 3.052182 3.520930 3.864813 16 H 3.720222 3.910009 3.179126 4.549891 4.807235 6 7 8 9 10 6 H 0.000000 7 C 4.328133 0.000000 8 H 5.020718 1.094413 0.000000 9 C 4.736862 1.468256 2.162657 0.000000 10 H 5.584433 2.162657 2.369713 1.094413 0.000000 11 C 3.664673 1.335449 2.112034 2.490721 3.405119 12 H 3.909978 2.127310 2.479579 3.480664 4.289245 13 H 3.280850 2.134211 3.097575 2.799206 3.858744 14 C 4.585722 2.490720 3.405119 1.335449 2.112034 15 H 4.050457 2.799206 3.858744 2.134211 3.097575 16 H 5.322971 3.480664 4.289244 2.127311 2.479579 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 H 1.081296 1.804400 0.000000 14 C 3.010554 4.090036 2.809990 0.000000 15 H 2.809989 3.847832 2.234420 1.081295 0.000000 16 H 4.090036 5.169108 3.847833 1.080054 1.804399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527282 2.1431632 1.5927373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0110247716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717711946021E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343263 -0.000000439 0.000033697 2 1 0.000092378 0.000000753 -0.000065756 3 1 -0.000034353 0.000001052 0.000071052 4 6 0.000343300 0.000001055 0.000033647 5 1 -0.000034344 -0.000001101 0.000071044 6 1 0.000092385 -0.000000600 -0.000065764 7 6 -0.000276328 -0.000000027 0.000055051 8 1 -0.000038024 -0.000000068 0.000015646 9 6 -0.000275862 -0.000000454 0.000054661 10 1 -0.000037868 0.000000002 0.000015517 11 6 -0.000086271 -0.000000186 -0.000085152 12 1 -0.000008198 0.000000019 -0.000006349 13 1 0.000007409 0.000000130 -0.000018051 14 6 -0.000086585 0.000000017 -0.000084931 15 1 0.000007263 -0.000000119 -0.000017933 16 1 -0.000008165 -0.000000034 -0.000006380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343300 RMS 0.000098778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006872493 Magnitude of analytic gradient = 0.0006843571 Magnitude of difference = 0.0000079318 Angle between gradients (degrees)= 0.6170 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001141 at pt 92 Maximum DWI gradient std dev = 0.821731222 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 9.66513 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185584 -0.661850 -0.425124 2 1 0 2.860951 -1.259434 0.172627 3 1 0 1.504349 -1.256459 -1.021848 4 6 0 2.184361 0.665580 -0.425287 5 1 0 1.502032 1.258786 -1.022155 6 1 0 2.858625 1.264553 0.172319 7 6 0 -1.471415 0.732868 -0.231679 8 1 0 -2.070798 1.183059 -1.029127 9 6 0 -1.470017 -0.735395 -0.231759 10 1 0 -2.068275 -1.186639 -1.029456 11 6 0 -0.819580 1.504591 0.641848 12 1 0 -0.847749 2.583858 0.611197 13 1 0 -0.210058 1.117111 1.446651 14 6 0 -0.817020 -1.505971 0.641911 15 1 0 -0.208521 -1.117421 1.446971 16 1 0 -0.843131 -2.585287 0.611140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083383 1.807525 0.000000 4 C 1.327431 2.126253 2.124272 0.000000 5 H 2.124272 3.100902 2.515245 1.083383 0.000000 6 H 2.126253 2.523988 3.100903 1.081912 1.807525 7 C 3.918712 4.785616 3.665646 3.661517 3.121350 8 H 4.678172 5.633128 4.328161 4.328832 3.573639 9 C 3.661450 4.381259 3.121314 3.918502 3.665318 10 H 4.328503 5.074207 3.573314 4.677675 4.327499 11 C 3.855244 4.626695 3.973905 3.296419 2.866916 12 H 4.561765 5.358889 4.790327 3.734672 3.153589 13 H 3.522407 4.086832 3.829688 3.072666 3.007712 14 C 3.296474 3.715977 2.866898 3.855235 3.973789 15 H 3.073113 3.326527 3.008043 3.522829 3.830004 16 H 3.734511 3.958587 3.153268 4.561581 4.790025 6 7 8 9 10 6 H 0.000000 7 C 4.381227 0.000000 8 H 5.074379 1.094466 0.000000 9 C 4.785417 1.468264 2.162683 0.000000 10 H 5.632668 2.162683 2.369699 1.094465 0.000000 11 C 3.715813 1.335475 2.112128 2.490742 3.405174 12 H 3.958584 2.127337 2.479668 3.480695 4.289298 13 H 3.326031 2.134352 3.097771 2.799346 3.858930 14 C 4.626737 2.490741 3.405174 1.335474 2.112127 15 H 4.087288 2.799346 3.858931 2.134350 3.097768 16 H 5.358809 3.480695 4.289297 2.127337 2.479667 11 12 13 14 15 11 C 0.000000 12 H 1.080070 0.000000 13 H 1.081373 1.804434 0.000000 14 C 3.010563 4.090060 2.810084 0.000000 15 H 2.810082 3.847934 2.234533 1.081371 0.000000 16 H 4.090061 5.169147 3.847936 1.080070 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649991 2.1185289 1.5772354 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8723485715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717021499835E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326818 -0.000305261 0.000037251 2 1 -0.000252881 0.000208536 -0.000366445 3 1 0.000306850 0.000203545 0.000365947 4 6 0.000326359 0.000305844 0.000037138 5 1 0.000307192 -0.000202830 0.000365930 6 1 -0.000252526 -0.000209149 -0.000366444 7 6 -0.000244433 0.000024485 0.000073978 8 1 -0.000021989 -0.000004772 0.000033241 9 6 -0.000243954 -0.000024558 0.000073290 10 1 -0.000022049 0.000004600 0.000032763 11 6 -0.000098928 -0.000028415 -0.000103055 12 1 -0.000007733 -0.000001788 -0.000006046 13 1 -0.000007929 0.000003868 -0.000034631 14 6 -0.000099238 0.000027931 -0.000102640 15 1 -0.000007841 -0.000003779 -0.000034162 16 1 -0.000007719 0.000001743 -0.000006115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366445 RMS 0.000182850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552784454 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185040 -0.661852 -0.425040 2 1 0 2.861312 -1.259420 0.170061 3 1 0 1.502922 -1.256440 -1.019157 4 6 0 2.183816 0.665580 -0.425202 5 1 0 1.500604 1.258765 -1.019465 6 1 0 2.858986 1.264539 0.169752 7 6 0 -1.470876 0.732869 -0.231887 8 1 0 -2.069787 1.183062 -1.029637 9 6 0 -1.469480 -0.735396 -0.231967 10 1 0 -2.067269 -1.186641 -1.029963 11 6 0 -0.819538 1.504589 0.641959 12 1 0 -0.847670 2.583858 0.611284 13 1 0 -0.210522 1.117111 1.447097 14 6 0 -0.816977 -1.505970 0.642022 15 1 0 -0.208981 -1.117422 1.447414 16 1 0 -0.843053 -2.585287 0.611228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082495 1.805401 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123808 3.099638 2.515206 1.082496 0.000000 6 H 2.125785 2.523960 3.099637 1.081007 1.805401 7 C 3.917688 4.785251 3.663416 3.660420 3.118740 8 H 4.676836 5.632116 4.326144 4.327386 3.571208 9 C 3.660355 4.380865 3.118706 3.917479 3.663090 10 H 4.327062 5.073092 3.570889 4.676343 4.325487 11 C 3.854794 4.627212 3.971952 3.295892 2.864230 12 H 4.561351 5.359292 4.788685 3.734167 3.151127 13 H 3.522545 4.088384 3.827799 3.072823 3.005320 14 C 3.295946 3.716631 2.864212 3.854783 3.971836 15 H 3.073265 3.328437 3.005646 3.522962 3.828111 16 H 3.734006 3.959151 3.150808 4.561169 4.788384 6 7 8 9 10 6 H 0.000000 7 C 4.380832 0.000000 8 H 5.073261 1.094428 0.000000 9 C 4.785053 1.468265 2.162667 0.000000 10 H 5.631659 2.162667 2.369704 1.094428 0.000000 11 C 3.716468 1.335440 2.112045 2.490723 3.405125 12 H 3.959147 2.127319 2.479601 3.480684 4.289263 13 H 3.327946 2.134273 3.097648 2.799287 3.858835 14 C 4.627252 2.490723 3.405124 1.335440 2.112045 15 H 4.088836 2.799287 3.858835 2.134273 3.097648 16 H 5.359212 3.480684 4.289262 2.127319 2.479601 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 H 1.081336 1.804408 0.000000 14 C 3.010560 4.090059 2.810069 0.000000 15 H 2.810068 3.847923 2.234533 1.081335 0.000000 16 H 4.090059 5.169147 3.847925 1.080071 1.804407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651298 2.1195369 1.5777764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8863741211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717001785133E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330307 -0.000000701 0.000029410 2 1 0.000084122 0.000000932 -0.000065652 3 1 -0.000028239 0.000001179 0.000070085 4 6 0.000330371 0.000001295 0.000029317 5 1 -0.000028225 -0.000001217 0.000070069 6 1 0.000084134 -0.000000794 -0.000065667 7 6 -0.000261414 0.000000017 0.000052669 8 1 -0.000035439 -0.000000067 0.000014676 9 6 -0.000260833 -0.000000469 0.000052178 10 1 -0.000035247 0.000000007 0.000014515 11 6 -0.000087281 -0.000000049 -0.000078427 12 1 -0.000008135 0.000000031 -0.000005922 13 1 0.000005900 0.000000166 -0.000016635 14 6 -0.000087650 -0.000000124 -0.000078164 15 1 0.000005723 -0.000000159 -0.000016490 16 1 -0.000008093 -0.000000046 -0.000005961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330371 RMS 0.000094356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006570399 Magnitude of analytic gradient = 0.0006537149 Magnitude of difference = 0.0000090640 Angle between gradients (degrees)= 0.7372 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855742305 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 9.92625 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200409 -0.661830 -0.423942 2 1 0 2.904268 -1.259422 0.139924 3 1 0 1.490889 -1.256308 -0.987016 4 6 0 2.199189 0.665586 -0.424110 5 1 0 1.488580 1.258617 -0.987335 6 1 0 2.901950 1.264613 0.139605 7 6 0 -1.482994 0.732863 -0.229347 8 1 0 -2.089330 1.183041 -1.021547 9 6 0 -1.481566 -0.735411 -0.229453 10 1 0 -2.086689 -1.186652 -1.021973 11 6 0 -0.823645 1.504594 0.638496 12 1 0 -0.852225 2.583878 0.608176 13 1 0 -0.207308 1.117185 1.438171 14 6 0 -0.821104 -1.505983 0.638573 15 1 0 -0.205880 -1.117492 1.438578 16 1 0 -0.847581 -2.585316 0.608095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083455 1.807663 0.000000 4 C 1.327417 2.126247 2.124201 0.000000 5 H 2.124201 3.100872 2.514927 1.083455 0.000000 6 H 2.126247 2.524036 3.100873 1.081887 1.807663 7 C 3.943412 4.832560 3.657164 3.687945 3.111465 8 H 4.707711 5.678967 4.332388 4.360744 3.578872 9 C 3.687842 4.432445 3.111387 3.943177 3.656816 10 H 4.360308 5.124934 3.578427 4.707120 4.331638 11 C 3.868730 4.667515 3.952460 3.312188 2.837290 12 H 4.573671 5.394576 4.773034 3.749211 3.127513 13 H 3.525544 4.124998 3.794585 3.076241 2.962958 14 C 3.312260 3.766675 2.837285 3.868743 3.952370 15 H 3.076822 3.373376 2.963410 3.526093 3.795016 16 H 3.749019 4.006689 3.127153 4.573469 4.772722 6 7 8 9 10 6 H 0.000000 7 C 4.432451 0.000000 8 H 5.125213 1.094478 0.000000 9 C 4.832340 1.468275 2.162694 0.000000 10 H 5.678422 2.162693 2.369694 1.094477 0.000000 11 C 3.766502 1.335463 2.112131 2.490746 3.405179 12 H 4.006725 2.127339 2.479672 3.480714 4.289311 13 H 3.372757 2.134408 3.097831 2.799431 3.859022 14 C 4.667579 2.490746 3.405179 1.335463 2.112130 15 H 4.125574 2.799431 3.859022 2.134406 3.097828 16 H 5.394480 3.480714 4.289310 2.127339 2.479671 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 H 1.081405 1.804438 0.000000 14 C 3.010578 4.090092 2.810180 0.000000 15 H 2.810178 3.848048 2.234678 1.081403 0.000000 16 H 4.090093 5.169196 3.848050 1.080088 1.804436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772196 2.0945730 1.5621137 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7438188064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716351122738E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316810 -0.000294619 0.000030032 2 1 -0.000264442 0.000201586 -0.000337408 3 1 0.000315940 0.000195945 0.000335320 4 6 0.000316453 0.000295185 0.000029888 5 1 0.000316235 -0.000195169 0.000335258 6 1 -0.000264129 -0.000202260 -0.000337444 7 6 -0.000229393 0.000022325 0.000069168 8 1 -0.000020109 -0.000004296 0.000030099 9 6 -0.000228812 -0.000022286 0.000068306 10 1 -0.000020185 0.000004095 0.000029506 11 6 -0.000102376 -0.000025841 -0.000090935 12 1 -0.000007986 -0.000001607 -0.000005371 13 1 -0.000008713 0.000003397 -0.000030552 14 6 -0.000102723 0.000025278 -0.000090433 15 1 -0.000008603 -0.000003286 -0.000029976 16 1 -0.000007967 0.000001556 -0.000005459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337444 RMS 0.000175912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579860928 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199853 -0.661831 -0.423846 2 1 0 2.904588 -1.259408 0.137260 3 1 0 1.489485 -1.256294 -0.984214 4 6 0 2.198634 0.665586 -0.424013 5 1 0 1.487176 1.258601 -0.984533 6 1 0 2.902269 1.264599 0.136941 7 6 0 -1.482452 0.732864 -0.229565 8 1 0 -2.088318 1.183043 -1.022075 9 6 0 -1.481025 -0.735411 -0.229670 10 1 0 -2.085683 -1.186653 -1.022498 11 6 0 -0.823595 1.504594 0.638605 12 1 0 -0.852137 2.583879 0.608257 13 1 0 -0.207764 1.117187 1.438626 14 6 0 -0.821053 -1.505982 0.638682 15 1 0 -0.206330 -1.117495 1.439029 16 1 0 -0.847495 -2.585317 0.608176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082599 1.805611 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.123756 3.099653 2.514896 1.082600 0.000000 6 H 2.125794 2.524008 3.099652 1.081013 1.805611 7 C 3.942371 4.832166 3.654949 3.686832 3.108869 8 H 4.706363 5.677917 4.330413 4.359289 3.576489 9 C 3.686731 4.432022 3.108792 3.942138 3.654603 10 H 4.358859 5.123782 3.576051 4.705778 4.329669 11 C 3.868261 4.668019 3.950491 3.311640 2.834564 12 H 4.573240 5.394968 4.771382 3.748685 3.125016 13 H 3.525667 4.126560 3.792653 3.076381 2.960493 14 C 3.311711 3.767310 2.834558 3.868273 3.950401 15 H 3.076955 3.375286 2.960939 3.526210 3.793079 16 H 3.748493 4.007235 3.124658 4.573040 4.771071 6 7 8 9 10 6 H 0.000000 7 C 4.432025 0.000000 8 H 5.124055 1.094444 0.000000 9 C 4.831947 1.468276 2.162678 0.000000 10 H 5.677377 2.162679 2.369698 1.094444 0.000000 11 C 3.767138 1.335432 2.112056 2.490730 3.405135 12 H 4.007270 2.127322 2.479610 3.480705 4.289279 13 H 3.374674 2.134337 3.097721 2.799379 3.858937 14 C 4.668082 2.490730 3.405134 1.335432 2.112056 15 H 4.127129 2.799379 3.858937 2.134337 3.097720 16 H 5.394873 3.480705 4.289278 2.127322 2.479611 11 12 13 14 15 11 C 0.000000 12 H 1.080089 0.000000 13 H 1.081372 1.804416 0.000000 14 C 3.010577 4.090093 2.810169 0.000000 15 H 2.810168 3.848042 2.234683 1.081371 0.000000 16 H 4.090094 5.169199 3.848044 1.080089 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773399 2.0955814 1.5626578 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7577391239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716332915003E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320106 -0.000000886 0.000021557 2 1 0.000074678 0.000001052 -0.000062786 3 1 -0.000020508 0.000001226 0.000065817 4 6 0.000320213 0.000001465 0.000021396 5 1 -0.000020486 -0.000001249 0.000065790 6 1 0.000074698 -0.000000931 -0.000062812 7 6 -0.000245229 0.000000036 0.000049733 8 1 -0.000032371 -0.000000060 0.000013307 9 6 -0.000244510 -0.000000457 0.000049116 10 1 -0.000032134 0.000000005 0.000013105 11 6 -0.000092239 0.000000015 -0.000067627 12 1 -0.000008399 0.000000035 -0.000005158 13 1 0.000003711 0.000000182 -0.000014545 14 6 -0.000092678 -0.000000202 -0.000067317 15 1 0.000003494 -0.000000179 -0.000014366 16 1 -0.000008345 -0.000000051 -0.000005209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320213 RMS 0.000089972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006266134 Magnitude of analytic gradient = 0.0006233438 Magnitude of difference = 0.0000093177 Angle between gradients (degrees)= 0.7999 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872799348 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.18730 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215876 -0.661809 -0.423102 2 1 0 2.945536 -1.259403 0.106834 3 1 0 1.480775 -1.256179 -0.952525 4 6 0 2.214663 0.665594 -0.423280 5 1 0 1.478480 1.258477 -0.952865 6 1 0 2.943230 1.264662 0.106495 7 6 0 -1.494617 0.732859 -0.227006 8 1 0 -2.107349 1.183026 -1.014290 9 6 0 -1.493149 -0.735427 -0.227146 10 1 0 -2.104550 -1.186667 -1.014849 11 6 0 -0.828319 1.504598 0.635488 12 1 0 -0.857252 2.583899 0.605443 13 1 0 -0.205764 1.117268 1.430405 14 6 0 -0.825802 -1.505996 0.635581 15 1 0 -0.204480 -1.117576 1.430928 16 1 0 -0.852573 -2.585348 0.605327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083484 1.807699 0.000000 4 C 1.327404 2.126219 2.124124 0.000000 5 H 2.124124 3.100795 2.514657 1.083484 0.000000 6 H 2.126220 2.524066 3.100796 1.081829 1.807699 7 C 3.968792 4.878065 3.651796 3.715079 3.105230 8 H 4.737425 5.723113 4.339144 4.392815 3.587149 9 C 3.714927 4.481965 3.105090 3.968526 3.651424 10 H 4.392234 5.173666 3.586540 4.736710 4.338280 11 C 3.883433 4.707563 3.933902 3.329363 2.811541 12 H 4.586572 5.429621 4.758134 3.764948 3.104950 13 H 3.530573 4.163064 3.762449 3.081985 2.921746 14 C 3.329454 3.816198 2.811545 3.883480 3.933852 15 H 3.082738 3.419933 2.922353 3.531294 3.763038 16 H 3.764710 4.053672 3.104530 4.586348 4.757810 6 7 8 9 10 6 H 0.000000 7 C 4.482023 0.000000 8 H 5.174087 1.094490 0.000000 9 C 4.877820 1.468287 2.162706 0.000000 10 H 5.722457 2.162706 2.369695 1.094488 0.000000 11 C 3.816017 1.335451 2.112130 2.490752 3.405185 12 H 4.053764 2.127335 2.479662 3.480732 4.289320 13 H 3.419157 2.134461 3.097884 2.799520 3.859115 14 C 4.707662 2.490752 3.405184 1.335450 2.112129 15 H 4.163804 2.799519 3.859115 2.134459 3.097880 16 H 5.429506 3.480732 4.289319 2.127335 2.479661 11 12 13 14 15 11 C 0.000000 12 H 1.080107 0.000000 13 H 1.081431 1.804441 0.000000 14 C 3.010595 4.090128 2.810286 0.000000 15 H 2.810284 3.848176 2.234844 1.081429 0.000000 16 H 4.090129 5.169249 3.848179 1.080107 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888722 2.0698587 1.5466459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6069435093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715728847062E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306344 -0.000272708 0.000020350 2 1 -0.000260599 0.000186730 -0.000297275 3 1 0.000309649 0.000180949 0.000294046 4 6 0.000306153 0.000273260 0.000020155 5 1 0.000309861 -0.000180115 0.000293921 6 1 -0.000260364 -0.000187462 -0.000297368 7 6 -0.000213218 0.000019229 0.000062811 8 1 -0.000018358 -0.000003666 0.000026043 9 6 -0.000212504 -0.000019062 0.000061730 10 1 -0.000018447 0.000003430 0.000025310 11 6 -0.000106504 -0.000022292 -0.000075395 12 1 -0.000008351 -0.000001389 -0.000004467 13 1 -0.000009283 0.000002817 -0.000025597 14 6 -0.000106903 0.000021629 -0.000074790 15 1 -0.000009152 -0.000002682 -0.000024893 16 1 -0.000008324 0.000001330 -0.000004579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309861 RMS 0.000163788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587761544 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215336 -0.661810 -0.422993 2 1 0 2.945834 -1.259390 0.104144 3 1 0 1.479424 -1.256168 -0.949677 4 6 0 2.214123 0.665594 -0.423171 5 1 0 1.477129 1.258466 -0.950017 6 1 0 2.943528 1.264648 0.103806 7 6 0 -1.494101 0.732860 -0.227221 8 1 0 -2.106397 1.183028 -1.014804 9 6 0 -1.492635 -0.735427 -0.227360 10 1 0 -2.103606 -1.186668 -1.015357 11 6 0 -0.828259 1.504599 0.635582 12 1 0 -0.857156 2.583902 0.605506 13 1 0 -0.206178 1.117272 1.430835 14 6 0 -0.825741 -1.505997 0.635676 15 1 0 -0.204886 -1.117581 1.431353 16 1 0 -0.852479 -2.585350 0.605392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805798 0.000000 4 C 1.327404 2.125800 2.123714 0.000000 5 H 2.123714 3.099669 2.514635 1.082693 0.000000 6 H 2.125800 2.524039 3.099668 1.081019 1.805798 7 C 3.967790 4.877693 3.649662 3.714007 3.102726 8 H 4.736142 5.722105 4.337284 4.391430 3.584906 9 C 3.713857 4.481566 3.102588 3.967525 3.649293 10 H 4.390857 5.172563 3.584306 4.735434 4.336428 11 C 3.882960 4.708061 3.931957 3.328810 2.808830 12 H 4.586138 5.430008 4.756505 3.764417 3.102471 13 H 3.530657 4.164590 3.760494 3.082079 2.919232 14 C 3.328900 3.816820 2.808833 3.883006 3.931906 15 H 3.082823 3.421787 2.919831 3.531370 3.761076 16 H 3.764182 4.054207 3.102053 4.585915 4.756184 6 7 8 9 10 6 H 0.000000 7 C 4.481621 0.000000 8 H 5.172977 1.094461 0.000000 9 C 4.877449 1.468287 2.162693 0.000000 10 H 5.721454 2.162693 2.369698 1.094460 0.000000 11 C 3.816640 1.335424 2.112065 2.490739 3.405147 12 H 4.054298 2.127320 2.479608 3.480724 4.289293 13 H 3.421019 2.134401 3.097790 2.799477 3.859045 14 C 4.708158 2.490738 3.405146 1.335424 2.112065 15 H 4.165322 2.799477 3.859044 2.134401 3.097789 16 H 5.429893 3.480724 4.289291 2.127320 2.479608 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 H 1.081403 1.804423 0.000000 14 C 3.010597 4.090131 2.810281 0.000000 15 H 2.810279 3.848175 2.234853 1.081402 0.000000 16 H 4.090132 5.169254 3.848178 1.080108 1.804421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889950 2.0708225 1.5471661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6202257850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715713335402E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309378 -0.000000978 0.000011990 2 1 0.000064946 0.000001096 -0.000057763 3 1 -0.000012619 0.000001195 0.000059187 4 6 0.000309548 0.000001547 0.000011728 5 1 -0.000012586 -0.000001202 0.000059142 6 1 0.000064975 -0.000000992 -0.000057804 7 6 -0.000227167 0.000000032 0.000046006 8 1 -0.000028937 -0.000000047 0.000011638 9 6 -0.000226266 -0.000000419 0.000045225 10 1 -0.000028642 -0.000000001 0.000011385 11 6 -0.000098420 -0.000000001 -0.000054404 12 1 -0.000008777 0.000000031 -0.000004177 13 1 0.000001247 0.000000175 -0.000012047 14 6 -0.000098951 -0.000000208 -0.000054037 15 1 0.000000979 -0.000000178 -0.000011826 16 1 -0.000008708 -0.000000049 -0.000004244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309548 RMS 0.000085267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005935345 Magnitude of analytic gradient = 0.0005907452 Magnitude of difference = 0.0000087747 Angle between gradients (degrees)= 0.8050 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.868947032 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.44828 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232103 -0.661788 -0.422692 2 1 0 2.984720 -1.259378 0.073947 3 1 0 1.474256 -1.256073 -0.919110 4 6 0 2.230903 0.665603 -0.422888 5 1 0 1.471985 1.258368 -0.919485 6 1 0 2.982436 1.264700 0.073575 7 6 0 -1.506273 0.732855 -0.224676 8 1 0 -2.124727 1.183016 -1.007492 9 6 0 -1.504749 -0.735443 -0.224864 10 1 0 -2.121711 -1.186685 -1.008232 11 6 0 -0.833729 1.504599 0.632932 12 1 0 -0.862963 2.583917 0.603112 13 1 0 -0.205661 1.117351 1.423566 14 6 0 -0.831245 -1.506009 0.633047 15 1 0 -0.204573 -1.117664 1.424247 16 1 0 -0.858234 -2.585378 0.602946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081755 0.000000 3 H 1.083484 1.807671 0.000000 4 C 1.327392 2.126178 2.124049 0.000000 5 H 2.124049 3.100696 2.514441 1.083483 0.000000 6 H 2.126179 2.524079 3.100698 1.081756 1.807671 7 C 3.994959 4.922112 3.649880 3.743033 3.103054 8 H 4.767312 5.765522 4.348522 4.425041 3.598577 9 C 3.742810 4.529804 3.102822 3.994651 3.649483 10 H 4.424260 5.220348 3.597740 4.766429 4.347506 11 C 3.899603 4.746849 3.918792 3.348229 2.790510 12 H 4.600686 5.464026 4.746079 3.782143 3.086642 13 H 3.537895 4.201052 3.734085 3.090358 2.885181 14 C 3.348342 3.864583 2.790518 3.899698 3.918801 15 H 3.091343 3.466263 2.885991 3.538854 3.734897 16 H 3.781840 4.099562 3.086132 4.600432 4.745745 6 7 8 9 10 6 H 0.000000 7 C 4.529936 0.000000 8 H 5.220967 1.094500 0.000000 9 C 4.921836 1.468299 2.162721 0.000000 10 H 5.764713 2.162720 2.369703 1.094499 0.000000 11 C 3.864395 1.335438 2.112127 2.490756 3.405191 12 H 4.099736 2.127324 2.479640 3.480744 4.289326 13 H 3.465278 2.134510 3.097930 2.799607 3.859207 14 C 4.746999 2.490756 3.405190 1.335437 2.112124 15 H 4.202023 2.799606 3.859206 2.134507 3.097925 16 H 5.463889 3.480745 4.289325 2.127325 2.479639 11 12 13 14 15 11 C 0.000000 12 H 1.080126 0.000000 13 H 1.081450 1.804441 0.000000 14 C 3.010608 4.090158 2.810390 0.000000 15 H 2.810388 3.848304 2.235016 1.081447 0.000000 16 H 4.090160 5.169297 3.848308 1.080126 1.804437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996715 2.0442259 1.5307721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4592162930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000408 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715159711131E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292655 -0.000245421 0.000010312 2 1 -0.000246506 0.000167974 -0.000254083 3 1 0.000292910 0.000162605 0.000250331 4 6 0.000292697 0.000245962 0.000010041 5 1 0.000293004 -0.000161695 0.000250122 6 1 -0.000246383 -0.000168778 -0.000254252 7 6 -0.000195655 0.000015591 0.000055212 8 1 -0.000016722 -0.000002963 0.000021532 9 6 -0.000194755 -0.000015272 0.000053841 10 1 -0.000016819 0.000002684 0.000020621 11 6 -0.000108985 -0.000018186 -0.000058702 12 1 -0.000008624 -0.000001149 -0.000003477 13 1 -0.000009457 0.000002207 -0.000020392 14 6 -0.000109467 0.000017401 -0.000057962 15 1 -0.000009309 -0.000002042 -0.000019525 16 1 -0.000008585 0.000001082 -0.000003620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293004 RMS 0.000149000 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573482858 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231602 -0.661789 -0.422577 2 1 0 2.984995 -1.259366 0.071306 3 1 0 1.473003 -1.256066 -0.916294 4 6 0 2.230401 0.665603 -0.422772 5 1 0 1.470732 1.258361 -0.916670 6 1 0 2.982712 1.264688 0.070934 7 6 0 -1.505806 0.732856 -0.224878 8 1 0 -2.123876 1.183018 -1.007964 9 6 0 -1.504285 -0.735443 -0.225065 10 1 0 -2.120871 -1.186685 -1.008698 11 6 0 -0.833663 1.504601 0.633007 12 1 0 -0.862861 2.583920 0.603155 13 1 0 -0.206014 1.117358 1.423947 14 6 0 -0.831176 -1.506011 0.633122 15 1 0 -0.204916 -1.117670 1.424622 16 1 0 -0.858134 -2.585381 0.602991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082772 1.805958 0.000000 4 C 1.327392 2.125801 2.123682 0.000000 5 H 2.123683 3.099684 2.514428 1.082772 0.000000 6 H 2.125801 2.524055 3.099684 1.081027 1.805958 7 C 3.994038 4.921786 3.647900 3.742049 3.100728 8 H 4.766149 5.764601 4.346846 4.423788 3.596556 9 C 3.741829 4.529456 3.100499 3.993732 3.647506 10 H 4.423016 5.219344 3.595731 4.765275 4.345840 11 C 3.899147 4.747333 3.916928 3.347697 2.787896 12 H 4.600267 5.464404 4.744521 3.781632 3.084255 13 H 3.537934 4.202498 3.732153 3.090400 2.882680 14 C 3.347808 3.865182 2.787903 3.899240 3.916936 15 H 3.091373 3.468007 2.883479 3.538883 3.732957 16 H 3.781331 4.100079 3.083749 4.600014 4.744190 6 7 8 9 10 6 H 0.000000 7 C 4.529585 0.000000 8 H 5.219955 1.094477 0.000000 9 C 4.921511 1.468300 2.162710 0.000000 10 H 5.763799 2.162710 2.369705 1.094477 0.000000 11 C 3.864996 1.335416 2.112073 2.490746 3.405161 12 H 4.100251 2.127312 2.479595 3.480739 4.289303 13 H 3.467033 2.134462 3.097854 2.799574 3.859152 14 C 4.747480 2.490746 3.405159 1.335416 2.112073 15 H 4.203459 2.799574 3.859151 2.134461 3.097853 16 H 5.464267 3.480739 4.289301 2.127312 2.479595 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 H 1.081428 1.804427 0.000000 14 C 3.010613 4.090164 2.810390 0.000000 15 H 2.810388 3.848308 2.235028 1.081426 0.000000 16 H 4.090165 5.169303 3.848312 1.080127 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998017 2.0451058 1.5312458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4714374563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715147148251E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295464 -0.000000955 0.000002729 2 1 0.000055787 0.000001049 -0.000051669 3 1 -0.000005868 0.000001093 0.000051611 4 6 0.000295723 0.000001517 0.000002324 5 1 -0.000005822 -0.000001085 0.000051542 6 1 0.000055830 -0.000000962 -0.000051733 7 6 -0.000207198 0.000000016 0.000041490 8 1 -0.000025337 -0.000000032 0.000009831 9 6 -0.000206054 -0.000000365 0.000040485 10 1 -0.000024963 -0.000000009 0.000009508 11 6 -0.000103188 -0.000000074 -0.000040773 12 1 -0.000009062 0.000000021 -0.000003133 13 1 -0.000001073 0.000000150 -0.000009472 14 6 -0.000103853 -0.000000163 -0.000040327 15 1 -0.000001412 -0.000000160 -0.000009193 16 1 -0.000008974 -0.000000042 -0.000003221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295723 RMS 0.000079977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005561916 Magnitude of analytic gradient = 0.0005540938 Magnitude of difference = 0.0000076837 Angle between gradients (degrees)= 0.7629 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854553968 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 10.70925 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249050 -0.661766 -0.422736 2 1 0 3.021941 -1.259347 0.041569 3 1 0 1.471108 -1.255987 -0.887085 4 6 0 2.247869 0.665614 -0.422961 5 1 0 1.468875 1.258290 -0.887520 6 1 0 3.019694 1.264729 0.041141 7 6 0 -1.517903 0.732852 -0.222390 8 1 0 -2.141349 1.183012 -1.001250 9 6 0 -1.516300 -0.735459 -0.222647 10 1 0 -2.138026 -1.186705 -1.002251 11 6 0 -0.839893 1.504593 0.630884 12 1 0 -0.869382 2.583928 0.601250 13 1 0 -0.207056 1.117428 1.417764 14 6 0 -0.837455 -1.506018 0.631029 15 1 0 -0.206246 -1.117751 1.418669 16 1 0 -0.864583 -2.585404 0.601011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081685 0.000000 3 H 1.083472 1.807621 0.000000 4 C 1.327381 2.126135 2.123986 0.000000 5 H 2.123985 3.100599 2.514278 1.083471 0.000000 6 H 2.126137 2.524077 3.100602 1.081686 1.807620 7 C 4.021820 4.964747 3.651230 3.771708 3.104726 8 H 4.797238 5.806217 4.360228 4.457280 3.612799 9 C 3.771383 4.576013 3.104357 4.021454 3.650802 10 H 4.456213 5.264988 3.611635 4.796117 4.359002 11 C 3.917244 4.785438 3.907142 3.368790 2.774279 12 H 4.616026 5.497854 4.736874 3.800814 3.072653 13 H 3.547595 4.239032 3.709671 3.101460 2.853580 14 C 3.368931 3.911936 2.774283 3.917410 3.907242 15 H 3.102769 3.512498 2.854667 3.548897 3.710809 16 H 3.800414 4.144450 3.072008 4.615733 4.736531 6 7 8 9 10 6 H 0.000000 7 C 4.576256 0.000000 8 H 5.265892 1.094510 0.000000 9 C 4.964431 1.468311 2.162739 0.000000 10 H 5.805193 2.162738 2.369720 1.094508 0.000000 11 C 3.911744 1.335424 2.112122 2.490758 3.405197 12 H 4.144746 2.127309 2.479610 3.480752 4.289329 13 H 3.511225 2.134554 3.097970 2.799689 3.859293 14 C 4.785666 2.490757 3.405196 1.335424 2.112120 15 H 4.240339 2.799687 3.859293 2.134551 3.097964 16 H 5.497689 3.480752 4.289328 2.127310 2.479610 11 12 13 14 15 11 C 0.000000 12 H 1.080144 0.000000 13 H 1.081462 1.804437 0.000000 14 C 3.010612 4.090178 2.810484 0.000000 15 H 2.810481 3.848421 2.235179 1.081458 0.000000 16 H 4.090180 5.169334 3.848427 1.080144 1.804433 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094578 2.0177932 1.5145649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3006257745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714644964418E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274428 -0.000218762 0.000001715 2 1 -0.000229107 0.000149489 -0.000214508 3 1 0.000272524 0.000144923 0.000210736 4 6 0.000274782 0.000219298 0.000001334 5 1 0.000272458 -0.000143887 0.000210418 6 1 -0.000229137 -0.000150414 -0.000214780 7 6 -0.000176820 0.000011947 0.000047024 8 1 -0.000015120 -0.000002287 0.000017113 9 6 -0.000175646 -0.000011442 0.000045249 10 1 -0.000015216 0.000001954 0.000015965 11 6 -0.000108454 -0.000014084 -0.000042984 12 1 -0.000008671 -0.000000912 -0.000002527 13 1 -0.000009242 0.000001647 -0.000015536 14 6 -0.000109074 0.000013141 -0.000042054 15 1 -0.000009088 -0.000001445 -0.000014453 16 1 -0.000008615 0.000000835 -0.000002713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274782 RMS 0.000134154 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 = 0.000000515 at pt 128 Maximum DWI gradient std dev = 0.542363338 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248597 -0.661767 -0.422619 2 1 0 3.022183 -1.259338 0.039023 3 1 0 1.469982 -1.255983 -0.884358 4 6 0 2.247415 0.665614 -0.422844 5 1 0 1.467749 1.258287 -0.884793 6 1 0 3.019936 1.264718 0.038595 7 6 0 -1.517491 0.732852 -0.222575 8 1 0 -2.140607 1.183013 -1.001674 9 6 0 -1.515892 -0.735459 -0.222830 10 1 0 -2.137297 -1.186705 -1.002666 11 6 0 -0.839823 1.504596 0.630942 12 1 0 -0.869280 2.583932 0.601275 13 1 0 -0.207349 1.117436 1.418093 14 6 0 -0.837383 -1.506021 0.631086 15 1 0 -0.206527 -1.117759 1.418991 16 1 0 -0.864483 -2.585408 0.601038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082837 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.123660 3.099699 2.514270 1.082837 0.000000 6 H 2.125800 2.524056 3.099698 1.081036 1.806092 7 C 4.020995 4.964463 3.649441 3.770829 3.102623 8 H 4.796210 5.805388 4.358763 4.456174 3.611033 9 C 3.770507 4.575712 3.102258 4.020633 3.649017 10 H 4.455118 5.264088 3.609883 4.795099 4.357549 11 C 3.916818 4.785895 3.905398 3.368293 2.771824 12 H 4.615634 5.498212 4.735419 3.800336 3.070413 13 H 3.547599 4.240373 3.707807 3.101461 2.851153 14 C 3.368432 3.912498 2.771826 3.916982 3.905498 15 H 3.102756 3.514104 2.852228 3.548888 3.708937 16 H 3.799940 4.144937 3.069772 4.615343 4.735081 6 7 8 9 10 6 H 0.000000 7 C 4.575951 0.000000 8 H 5.264982 1.094492 0.000000 9 C 4.964149 1.468312 2.162730 0.000000 10 H 5.804373 2.162730 2.369721 1.094492 0.000000 11 C 3.912308 1.335407 2.112081 2.490751 3.405175 12 H 4.145230 2.127299 2.479574 3.480748 4.289312 13 H 3.512845 2.134518 3.097912 2.799666 3.859254 14 C 4.786120 2.490750 3.405173 1.335407 2.112081 15 H 4.241669 2.799665 3.859253 2.134517 3.097910 16 H 5.498047 3.480748 4.289309 2.127300 2.479575 11 12 13 14 15 11 C 0.000000 12 H 1.080145 0.000000 13 H 1.081446 1.804427 0.000000 14 C 3.010618 4.090186 2.810489 0.000000 15 H 2.810486 3.848431 2.235195 1.081444 0.000000 16 H 4.090188 5.169342 3.848435 1.080145 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095913 2.0185749 1.5149848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3116401132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714634903106E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277131 -0.000000863 -0.000004764 2 1 0.000047643 0.000000952 -0.000045597 3 1 -0.000000888 0.000000965 0.000044393 4 6 0.000277515 0.000001423 -0.000005365 5 1 -0.000000821 -0.000000942 0.000044292 6 1 0.000047707 -0.000000881 -0.000045693 7 6 -0.000185830 0.000000000 0.000036412 8 1 -0.000021776 -0.000000017 0.000008052 9 6 -0.000184340 -0.000000312 0.000035091 10 1 -0.000021289 -0.000000015 0.000007630 11 6 -0.000104856 -0.000000166 -0.000028372 12 1 -0.000009117 0.000000010 -0.000002161 13 1 -0.000002955 0.000000119 -0.000007095 14 6 -0.000105723 -0.000000104 -0.000027811 15 1 -0.000003396 -0.000000138 -0.000006733 16 1 -0.000009004 -0.000000032 -0.000002279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277515 RMS 0.000073977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005139943 Magnitude of analytic gradient = 0.0005125266 Magnitude of difference = 0.0000065035 Angle between gradients (degrees)= 0.7073 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847772390 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.97026 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266572 -0.661743 -0.423202 2 1 0 3.057431 -1.259315 0.009665 3 1 0 1.470797 -1.255914 -0.856329 4 6 0 2.265421 0.665628 -0.423475 5 1 0 1.468626 1.258239 -0.856860 6 1 0 3.055243 1.264751 0.009146 7 6 0 -1.529424 0.732848 -0.220183 8 1 0 -2.157135 1.183014 -0.995619 9 6 0 -1.527705 -0.735474 -0.220542 10 1 0 -2.153358 -1.186728 -0.997006 11 6 0 -0.846746 1.504580 0.629349 12 1 0 -0.876464 2.583930 0.599878 13 1 0 -0.209873 1.117494 1.413014 14 6 0 -0.844375 -1.506024 0.629538 15 1 0 -0.209474 -1.117836 1.414251 16 1 0 -0.871560 -2.585426 0.599530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081630 0.000000 3 H 1.083465 1.807586 0.000000 4 C 1.327372 2.126099 2.123939 0.000000 5 H 2.123937 3.100523 2.514154 1.083463 0.000000 6 H 2.126102 2.524067 3.100528 1.081632 1.807585 7 C 4.049158 5.006074 3.655295 3.800881 3.109613 8 H 4.827005 5.845278 4.373747 4.489325 3.629195 9 C 3.800400 4.620701 3.109034 4.048713 3.654831 10 H 4.487833 5.307635 3.627544 4.825534 4.372216 11 C 3.936187 4.823455 3.898534 3.390849 2.762326 12 H 4.632468 5.531222 4.730177 3.820808 3.062513 13 H 3.559515 4.277134 3.688852 3.115117 2.826569 14 C 3.391026 3.958434 2.762313 3.936463 3.898781 15 H 3.116898 3.558869 2.828057 3.561332 3.690487 16 H 3.820263 4.188494 3.061660 4.632121 4.729831 6 7 8 9 10 6 H 0.000000 7 C 4.621113 0.000000 8 H 5.308966 1.094520 0.000000 9 C 5.005704 1.468323 2.162759 0.000000 10 H 5.843939 2.162758 2.369746 1.094517 0.000000 11 C 3.958243 1.335411 2.112119 2.490756 3.405203 12 H 4.188976 2.127290 2.479576 3.480754 4.289331 13 H 3.557178 2.134596 3.098006 2.799764 3.859375 14 C 4.823806 2.490755 3.405202 1.335411 2.112116 15 H 4.278951 2.799762 3.859374 2.134591 3.097998 16 H 5.531022 3.480755 4.289329 2.127291 2.479575 11 12 13 14 15 11 C 0.000000 12 H 1.080161 0.000000 13 H 1.081468 1.804431 0.000000 14 C 3.010605 4.090187 2.810564 0.000000 15 H 2.810560 3.848525 2.235330 1.081464 0.000000 16 H 4.090190 5.169359 3.848532 1.080161 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181903 1.9908452 1.4981725 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1329459009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714183589220E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251913 -0.000197328 -0.000004552 2 1 -0.000214865 0.000134505 -0.000182348 3 1 0.000254908 0.000130908 0.000178853 4 6 0.000252708 0.000197870 -0.000005098 5 1 0.000254616 -0.000129646 0.000178380 6 1 -0.000215112 -0.000135647 -0.000182765 7 6 -0.000157168 0.000008686 0.000038902 8 1 -0.000013500 -0.000001707 0.000013166 9 6 -0.000155569 -0.000007946 0.000036534 10 1 -0.000013572 0.000001303 0.000011689 11 6 -0.000104673 -0.000010392 -0.000029492 12 1 -0.000008458 -0.000000694 -0.000001692 13 1 -0.000008734 0.000001181 -0.000011373 14 6 -0.000105525 0.000009235 -0.000028275 15 1 -0.000008593 -0.000000932 -0.000009991 16 1 -0.000008378 0.000000604 -0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254908 RMS 0.000121249 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579853526 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266159 -0.661744 -0.423087 2 1 0 3.057628 -1.259308 0.007211 3 1 0 1.469796 -1.255912 -0.853693 4 6 0 2.265009 0.665628 -0.423361 5 1 0 1.467624 1.258238 -0.854224 6 1 0 3.055439 1.264740 0.006691 7 6 0 -1.529057 0.732848 -0.220352 8 1 0 -2.156479 1.183014 -0.996004 9 6 0 -1.527342 -0.735474 -0.220709 10 1 0 -2.152720 -1.186727 -0.997380 11 6 0 -0.846675 1.504584 0.629395 12 1 0 -0.876363 2.583935 0.599891 13 1 0 -0.210121 1.117503 1.413305 14 6 0 -0.844301 -1.506028 0.629582 15 1 0 -0.209706 -1.117845 1.414531 16 1 0 -0.871463 -2.585431 0.599546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082890 1.806205 0.000000 4 C 1.327373 2.125797 2.123644 0.000000 5 H 2.123645 3.099713 2.514151 1.082891 0.000000 6 H 2.125797 2.524049 3.099712 1.081046 1.806204 7 C 4.048414 5.005811 3.653684 3.800087 3.107720 8 H 4.826085 5.844509 4.372469 4.488336 3.627656 9 C 3.799611 4.620422 3.107147 4.047972 3.653225 10 H 4.486860 5.306806 3.626024 4.824629 4.370955 11 C 3.935789 4.823877 3.896912 3.390385 2.760035 12 H 4.632101 5.531552 4.728826 3.820361 3.060424 13 H 3.559497 4.278377 3.687072 3.115092 2.824239 14 C 3.390559 3.958948 2.760020 3.936062 3.897159 15 H 3.116855 3.560342 2.825709 3.561297 3.688694 16 H 3.819820 4.188940 3.059578 4.631757 4.728485 6 7 8 9 10 6 H 0.000000 7 C 4.620829 0.000000 8 H 5.308123 1.094507 0.000000 9 C 5.005443 1.468324 2.162752 0.000000 10 H 5.843182 2.162753 2.369745 1.094507 0.000000 11 C 3.958760 1.335399 2.112088 2.490752 3.405188 12 H 4.189419 2.127282 2.479548 3.480752 4.289319 13 H 3.558670 2.134569 3.097963 2.799750 3.859349 14 C 4.824223 2.490751 3.405185 1.335399 2.112088 15 H 4.280176 2.799749 3.859347 2.134569 3.097961 16 H 5.531352 3.480752 4.289315 2.127283 2.479549 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 H 1.081457 1.804424 0.000000 14 C 3.010613 4.090196 2.810573 0.000000 15 H 2.810570 3.848539 2.235349 1.081454 0.000000 16 H 4.090199 5.169368 3.848545 1.080162 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183198 1.9915436 1.4985477 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1429186850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714175287579E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254672 -0.000000768 -0.000009954 2 1 0.000040530 0.000000860 -0.000040186 3 1 0.000002372 0.000000863 0.000038231 4 6 0.000255238 0.000001341 -0.000010833 5 1 0.000002469 -0.000000820 0.000038083 6 1 0.000040622 -0.000000805 -0.000040328 7 6 -0.000163832 -0.000000014 0.000031107 8 1 -0.000018406 -0.000000006 0.000006416 9 6 -0.000161826 -0.000000263 0.000029316 10 1 -0.000017748 -0.000000017 0.000005846 11 6 -0.000103026 -0.000000246 -0.000017995 12 1 -0.000008913 0.000000000 -0.000001329 13 1 -0.000004291 0.000000091 -0.000005060 14 6 -0.000104209 -0.000000070 -0.000017252 15 1 -0.000004890 -0.000000120 -0.000004572 16 1 -0.000008762 -0.000000026 -0.000001490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255238 RMS 0.000067332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004675235 Magnitude of analytic gradient = 0.0004664895 Magnitude of difference = 0.0000055978 Angle between gradients (degrees)= 0.6750 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860154357 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 11.23133 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284490 -0.661718 -0.424031 2 1 0 3.091439 -1.259284 -0.022036 3 1 0 1.472711 -1.255846 -0.826435 4 6 0 2.283392 0.665647 -0.424384 5 1 0 1.470643 1.258213 -0.827124 6 1 0 3.089351 1.264766 -0.022707 7 6 0 -1.540757 0.732844 -0.218082 8 1 0 -2.172046 1.183022 -0.990616 9 6 0 -1.538858 -0.735490 -0.218602 10 1 0 -2.167564 -1.186751 -0.992606 11 6 0 -0.854191 1.504559 0.628308 12 1 0 -0.884138 2.583924 0.598999 13 1 0 -0.213971 1.117548 1.409280 14 6 0 -0.851928 -1.506029 0.628563 15 1 0 -0.214215 -1.117922 1.411032 16 1 0 -0.879075 -2.585447 0.598479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081597 0.000000 3 H 1.083468 1.807582 0.000000 4 C 1.327365 2.126073 2.123907 0.000000 5 H 2.123904 3.100475 2.514060 1.083465 0.000000 6 H 2.126077 2.524052 3.100482 1.081600 1.807580 7 C 4.076731 5.046212 3.661416 3.830299 3.116966 8 H 4.856418 5.882795 4.388540 4.520976 3.647131 9 C 3.829574 4.663974 3.116052 4.076165 3.660908 10 H 4.518819 5.348306 3.644720 4.854406 4.386545 11 C 3.956197 4.861047 3.892376 3.414142 2.753874 12 H 4.649838 5.564275 4.725509 3.841920 3.055541 13 H 3.573391 4.315523 3.671010 3.131032 2.803429 14 C 3.414372 4.004287 2.753826 3.956654 3.892865 15 H 3.133546 3.605693 2.805531 3.576019 3.673433 16 H 3.841146 4.231870 3.054360 4.649414 4.725171 6 7 8 9 10 6 H 0.000000 7 C 4.664656 0.000000 8 H 5.350311 1.094530 0.000000 9 C 5.045762 1.468335 2.162781 0.000000 10 H 5.880968 2.162780 2.369778 1.094527 0.000000 11 C 4.004104 1.335400 2.112117 2.490752 3.405210 12 H 4.232648 2.127268 2.479538 3.480753 4.289333 13 H 3.603359 2.134634 3.098038 2.799834 3.859452 14 C 4.861599 2.490751 3.405208 1.335399 2.112113 15 H 4.318143 2.799832 3.859450 2.134629 3.098029 16 H 5.564029 3.480754 4.289330 2.127269 2.479537 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.081470 1.804422 0.000000 14 C 3.010589 4.090187 2.810634 0.000000 15 H 2.810629 3.848618 2.235471 1.081464 0.000000 16 H 4.090191 5.169374 3.848627 1.080178 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258903 1.9637002 1.4817548 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9586124342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 -0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713773693819E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226214 -0.000182841 -0.000008476 2 1 -0.000207072 0.000124225 -0.000157965 3 1 0.000243455 0.000121670 0.000154927 4 6 0.000227692 0.000183413 -0.000009275 5 1 0.000242806 -0.000119994 0.000154222 6 1 -0.000207659 -0.000125761 -0.000158599 7 6 -0.000137299 0.000005970 0.000031309 8 1 -0.000011863 -0.000001250 0.000009856 9 6 -0.000135005 -0.000004927 0.000028032 10 1 -0.000011861 0.000000750 0.000007901 11 6 -0.000098134 -0.000007289 -0.000018545 12 1 -0.000008023 -0.000000507 -0.000000985 13 1 -0.000008027 0.000000819 -0.000008005 14 6 -0.000099380 0.000005831 -0.000016881 15 1 -0.000007944 -0.000000512 -0.000006195 16 1 -0.000007901 0.000000402 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243455 RMS 0.000111125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575219958 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284099 -0.661719 -0.423917 2 1 0 3.091584 -1.259279 -0.024452 3 1 0 1.471802 -1.255844 -0.823836 4 6 0 2.283000 0.665647 -0.424271 5 1 0 1.469733 1.258215 -0.824526 6 1 0 3.089495 1.264756 -0.025124 7 6 0 -1.540414 0.732844 -0.218244 8 1 0 -2.171437 1.183022 -0.990982 9 6 0 -1.538521 -0.735490 -0.218759 10 1 0 -2.166982 -1.186749 -0.992954 11 6 0 -0.854118 1.504565 0.628347 12 1 0 -0.884035 2.583930 0.599005 13 1 0 -0.214193 1.117559 1.409552 14 6 0 -0.851851 -1.506034 0.628600 15 1 0 -0.214412 -1.117933 1.411288 16 1 0 -0.878978 -2.585452 0.598489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806301 0.000000 4 C 1.327366 2.125795 2.123634 0.000000 5 H 2.123635 3.099726 2.514060 1.082934 0.000000 6 H 2.125794 2.524036 3.099725 1.081057 1.806299 7 C 4.076028 5.045941 3.659927 3.829551 3.115217 8 H 4.855557 5.882041 4.387390 4.520050 3.645749 9 C 3.828833 4.663689 3.114311 4.075469 3.659427 10 H 4.517918 5.347501 3.643366 4.853567 4.385421 11 C 3.955813 4.861435 3.890835 3.413693 2.751693 12 H 4.649482 5.564576 4.724226 3.841486 3.053553 13 H 3.573360 4.316699 3.669283 3.130990 2.801159 14 C 3.413919 4.004753 2.751641 3.956264 3.891324 15 H 3.133475 3.607068 2.803233 3.575961 3.671688 16 H 3.840719 4.232275 3.052382 4.649063 4.723896 6 7 8 9 10 6 H 0.000000 7 C 4.664363 0.000000 8 H 5.349484 1.094521 0.000000 9 C 5.045494 1.468335 2.162775 0.000000 10 H 5.880231 2.162776 2.369776 1.094520 0.000000 11 C 4.004575 1.335391 2.112095 2.490751 3.405202 12 H 4.233049 2.127263 2.479518 3.480753 4.289325 13 H 3.604763 2.134616 3.098008 2.799827 3.859437 14 C 4.861979 2.490750 3.405198 1.335392 2.112095 15 H 4.319292 2.799827 3.859435 2.134615 3.098006 16 H 5.564330 3.480753 4.289320 2.127264 2.479519 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 H 1.081462 1.804417 0.000000 14 C 3.010599 4.090198 2.810646 0.000000 15 H 2.810643 3.848635 2.235493 1.081458 0.000000 16 H 4.090201 5.169385 3.848643 1.080179 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260107 1.9643491 1.4821050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9679192619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713766448706E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229239 -0.000000721 -0.000013018 2 1 0.000034230 0.000000814 -0.000035581 3 1 0.000004322 0.000000823 0.000033225 4 6 0.000230089 0.000001337 -0.000014316 5 1 0.000004465 -0.000000753 0.000033007 6 1 0.000034368 -0.000000779 -0.000035790 7 6 -0.000141959 -0.000000021 0.000025900 8 1 -0.000015312 0.000000001 0.000004982 9 6 -0.000139135 -0.000000223 0.000023370 10 1 -0.000014385 -0.000000015 0.000004178 11 6 -0.000098194 -0.000000307 -0.000009694 12 1 -0.000008494 -0.000000009 -0.000000638 13 1 -0.000005108 0.000000067 -0.000003396 14 6 -0.000099887 -0.000000080 -0.000008652 15 1 -0.000005955 -0.000000110 -0.000002708 16 1 -0.000008284 -0.000000023 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230089 RMS 0.000060247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004181958 Magnitude of analytic gradient = 0.0004174028 Magnitude of difference = 0.0000051481 Angle between gradients (degrees)= 0.6976 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867517512 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.49246 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467468 -0.696983 -0.243168 2 1 0 2.021841 -1.242504 0.510917 3 1 0 1.330820 -1.239479 -1.171428 4 6 0 1.466335 0.699387 -0.243379 5 1 0 1.328194 1.241455 -1.171648 6 1 0 2.019741 1.246139 0.510498 7 6 0 -1.235991 0.698659 -0.283013 8 1 0 -1.826305 1.223917 -1.033103 9 6 0 -1.234717 -0.700777 -0.283018 10 1 0 -1.824138 -1.227120 -1.033043 11 6 0 -0.337053 1.405178 0.509441 12 1 0 -0.236261 2.477310 0.401537 13 1 0 -0.051650 1.044166 1.493461 14 6 0 -0.334371 -1.405632 0.509354 15 1 0 -0.049831 -1.044234 1.493482 16 1 0 -0.231890 -2.477639 0.401576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083313 0.000000 3 H 1.083808 1.818737 0.000000 4 C 1.396370 2.156035 2.153797 0.000000 5 H 2.153837 3.079321 2.480935 1.083792 0.000000 6 H 2.156094 2.488644 3.079250 1.083294 1.818756 7 C 3.042711 3.874520 3.336792 2.702617 2.767552 8 H 3.893943 4.824464 4.006856 3.426409 3.157589 9 C 2.702481 3.395433 2.767932 3.042649 3.336231 10 H 3.426312 4.144346 3.158015 3.893869 4.006279 11 C 2.870853 3.546068 3.549835 2.077760 2.371901 12 H 3.659846 4.352930 4.329490 2.544752 2.539640 13 H 2.890536 3.239384 3.771987 2.332330 3.007606 14 C 2.077281 2.361852 2.371813 2.870584 3.549219 15 H 2.332109 2.301428 3.007667 2.890616 3.771769 16 H 2.544454 2.572317 2.539576 3.659703 4.329036 6 7 8 9 10 6 H 0.000000 7 C 3.395464 0.000000 8 H 4.144305 1.089496 0.000000 9 C 3.874486 1.399437 2.148732 0.000000 10 H 4.824410 2.148741 2.451038 1.089492 0.000000 11 C 2.362153 1.391129 2.151783 2.422568 3.394064 12 H 2.572392 2.152130 2.481416 3.400848 4.278104 13 H 2.301666 2.162845 3.092772 2.756873 3.831929 14 C 3.545946 2.422562 3.394049 1.391149 2.151804 15 H 3.239629 2.756916 3.831971 2.162838 3.092724 16 H 4.352956 3.400846 4.278082 2.152109 2.481368 11 12 13 14 15 11 C 0.000000 12 H 1.082252 0.000000 13 H 1.086315 1.811155 0.000000 14 C 2.810811 3.885677 2.655166 0.000000 15 H 2.655268 3.691662 2.088401 1.086315 0.000000 16 H 3.885738 4.954951 3.691586 1.082275 1.811092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150127 3.9045400 2.4735726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1638634411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002125 -0.000004 0.000317 Rot= 0.999953 -0.000004 0.009669 0.000002 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111547710953 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=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013998519 -0.008180240 0.005662769 2 1 0.000806358 0.000326291 -0.000485058 3 1 0.000849766 0.000318107 -0.000224248 4 6 -0.014040017 0.008155869 0.005669993 5 1 0.000867623 -0.000318632 -0.000230452 6 1 0.000802078 -0.000326811 -0.000483383 7 6 -0.002115591 -0.005721514 -0.002602309 8 1 -0.000443640 0.000180351 0.000570306 9 6 -0.002125990 0.005726668 -0.002606212 10 1 -0.000440489 -0.000180790 0.000568334 11 6 0.015827692 -0.003681534 -0.003234164 12 1 0.000250075 -0.000198855 -0.000168335 13 1 -0.001155913 0.000427845 0.000478880 14 6 0.015810326 0.003691169 -0.003223894 15 1 -0.001151688 -0.000421464 0.000483141 16 1 0.000257929 0.000203540 -0.000175369 ------------------------------------------------------------------- Cartesian Forces: Max 0.015827692 RMS 0.005074346 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 = 0.000021500 at pt 43 Maximum DWI gradient std dev = 0.028271667 at pt 33 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.26126 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452060 -0.705664 -0.236907 2 1 0 2.033775 -1.239149 0.505487 3 1 0 1.342145 -1.236172 -1.175864 4 6 0 1.450889 0.708041 -0.237111 5 1 0 1.339674 1.238152 -1.176126 6 1 0 2.031634 1.242793 0.505101 7 6 0 -1.238253 0.692480 -0.285809 8 1 0 -1.832704 1.226687 -1.025748 9 6 0 -1.236988 -0.694597 -0.285817 10 1 0 -1.830502 -1.229895 -1.025711 11 6 0 -0.319768 1.401168 0.505637 12 1 0 -0.233433 2.475080 0.399423 13 1 0 -0.066458 1.049247 1.502064 14 6 0 -0.317107 -1.401601 0.505563 15 1 0 -0.064621 -1.049297 1.502081 16 1 0 -0.228992 -2.475388 0.399411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083581 0.000000 3 H 1.084048 1.818049 0.000000 4 C 1.413705 2.163969 2.161724 0.000000 5 H 2.161755 3.073536 2.474326 1.084036 0.000000 6 H 2.164016 2.481944 3.073485 1.083560 1.818063 7 C 3.032322 3.881173 3.342207 2.689627 2.781390 8 H 3.891776 4.834737 4.020930 3.416566 3.175960 9 C 2.689515 3.408898 2.781620 3.032234 3.341759 10 H 3.416466 4.156596 3.176204 3.891660 4.020435 11 C 2.851225 3.537010 3.541887 2.041403 2.368258 12 H 3.655534 4.352813 4.328668 2.522804 2.546960 13 H 2.899935 3.262039 3.791912 2.333129 3.030774 14 C 2.040966 2.356488 2.368054 2.850958 3.541369 15 H 2.332913 2.330774 3.030726 2.899965 3.791735 16 H 2.522451 2.580630 2.546688 3.655323 4.328211 6 7 8 9 10 6 H 0.000000 7 C 3.408892 0.000000 8 H 4.156545 1.089155 0.000000 9 C 3.881097 1.387077 2.143294 0.000000 10 H 4.834632 2.143301 2.456583 1.089150 0.000000 11 C 2.356730 1.404364 2.159759 2.420727 3.398505 12 H 2.580741 2.157978 2.479368 3.394632 4.278841 13 H 2.330962 2.167228 3.088842 2.758196 3.833535 14 C 3.536864 2.420734 3.398507 1.404393 2.159780 15 H 3.262197 2.758215 3.833554 2.167218 3.088800 16 H 4.352755 3.394631 4.278824 2.157965 2.479327 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.086683 1.810165 0.000000 14 C 2.802770 3.879036 2.657535 0.000000 15 H 2.657588 3.696699 2.098545 1.086699 0.000000 16 H 3.879073 4.950470 3.696662 1.082613 1.810148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260351 3.9382899 2.4886231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2402565004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000203 0.000001 0.000166 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107288383844 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-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=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029487391 -0.016299566 0.012085961 2 1 0.001762695 0.000648653 -0.000962830 3 1 0.001757783 0.000638144 -0.000542148 4 6 -0.029525675 0.016249953 0.012088151 5 1 0.001764675 -0.000635921 -0.000542284 6 1 0.001762076 -0.000646183 -0.000960621 7 6 -0.004022312 -0.010462341 -0.005168905 8 1 -0.001044095 0.000451723 0.001255682 9 6 -0.004037584 0.010456507 -0.005170291 10 1 -0.001041576 -0.000453406 0.001254319 11 6 0.032931370 -0.007835045 -0.007432911 12 1 0.000488376 -0.000406602 -0.000358632 13 1 -0.002356170 0.000869964 0.001119756 14 6 0.032912568 0.007889764 -0.007424476 15 1 -0.002354890 -0.000873162 0.001119364 16 1 0.000490151 0.000407518 -0.000360135 ------------------------------------------------------------------- Cartesian Forces: Max 0.032931370 RMS 0.010515942 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 = 0.000013490 at pt 17 Maximum DWI gradient std dev = 0.010501021 at pt 26 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.52250 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436469 -0.714198 -0.230479 2 1 0 2.045179 -1.235259 0.499825 3 1 0 1.353002 -1.232314 -1.179666 4 6 0 1.435279 0.716549 -0.230681 5 1 0 1.350562 1.234313 -1.179931 6 1 0 2.043037 1.238919 0.499449 7 6 0 -1.240347 0.687121 -0.288536 8 1 0 -1.839646 1.229744 -1.017717 9 6 0 -1.239089 -0.689242 -0.288544 10 1 0 -1.837430 -1.232964 -1.017686 11 6 0 -0.302390 1.397087 0.501607 12 1 0 -0.230411 2.472740 0.397197 13 1 0 -0.080964 1.054556 1.509599 14 6 0 -0.299738 -1.397491 0.501538 15 1 0 -0.079119 -1.054629 1.509613 16 1 0 -0.225967 -2.473043 0.397181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084148 0.000000 3 H 1.084605 1.816537 0.000000 4 C 1.430748 2.171445 2.169196 0.000000 5 H 2.169225 3.066409 2.466629 1.084588 0.000000 6 H 2.171494 2.474180 3.066361 1.084126 1.816551 7 C 3.021988 3.887382 3.347208 2.676413 2.794067 8 H 3.889933 4.844692 4.034967 3.407041 3.194332 9 C 2.676305 3.421415 2.794273 3.021894 3.346779 10 H 3.406938 4.168632 3.194541 3.889808 4.034485 11 C 2.831449 3.527085 3.532810 2.004712 2.363539 12 H 3.650896 4.351793 4.326791 2.500593 2.553529 13 H 2.908430 3.283806 3.810273 2.332770 3.052073 14 C 2.004283 2.350522 2.363319 2.831183 3.532311 15 H 2.332556 2.359013 3.052009 2.908453 3.810104 16 H 2.500237 2.588580 2.553232 3.650678 4.326339 6 7 8 9 10 6 H 0.000000 7 C 3.421405 0.000000 8 H 4.168585 1.088716 0.000000 9 C 3.887299 1.376364 2.138894 0.000000 10 H 4.844577 2.138900 2.462708 1.088712 0.000000 11 C 2.350755 1.417089 2.167834 2.419610 3.403199 12 H 2.588694 2.163015 2.477228 3.389071 4.279795 13 H 2.359189 2.170822 3.083988 2.759602 3.834722 14 C 3.526933 2.419622 3.403207 1.417119 2.167858 15 H 3.283953 2.759616 3.834737 2.170808 3.083942 16 H 4.351724 3.389073 4.279781 2.163003 2.477188 11 12 13 14 15 11 C 0.000000 12 H 1.083103 0.000000 13 H 1.087384 1.808596 0.000000 14 C 2.794579 3.872258 2.660185 0.000000 15 H 2.660232 3.701715 2.109186 1.087401 0.000000 16 H 3.872293 4.945785 3.701683 1.083118 1.808581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372794 3.9731328 2.5035160 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3266682668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000156 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100365713777 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.24D-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=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.09D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041949229 -0.021983481 0.017450093 2 1 0.002372077 0.000980425 -0.001339477 3 1 0.002314369 0.000966788 -0.000665163 4 6 -0.041993258 0.021913314 0.017453704 5 1 0.002319224 -0.000962214 -0.000665823 6 1 0.002372978 -0.000977092 -0.001337777 7 6 -0.004963033 -0.012417950 -0.006884293 8 1 -0.001588031 0.000713486 0.001898848 9 6 -0.004980781 0.012408835 -0.006885482 10 1 -0.001585123 -0.000716289 0.001897811 11 6 0.046294616 -0.011388419 -0.011353982 12 1 0.000731506 -0.000571912 -0.000531674 13 1 -0.003174442 0.001232942 0.001421067 14 6 0.046270630 0.011466902 -0.011346096 15 1 -0.003172760 -0.001238536 0.001420269 16 1 0.000731256 0.000573200 -0.000532024 ------------------------------------------------------------------- Cartesian Forces: Max 0.046294616 RMS 0.014736737 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 = 0.000021080 at pt 28 Maximum DWI gradient std dev = 0.006497350 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78374 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420523 -0.722280 -0.223800 2 1 0 2.055618 -1.230836 0.494090 3 1 0 1.362909 -1.227930 -1.182612 4 6 0 1.419317 0.724606 -0.224001 5 1 0 1.360487 1.229950 -1.182880 6 1 0 2.053482 1.234511 0.493721 7 6 0 -1.242087 0.682772 -0.291061 8 1 0 -1.847038 1.233133 -1.008932 9 6 0 -1.240835 -0.684896 -0.291069 10 1 0 -1.844809 -1.236367 -1.008905 11 6 0 -0.284918 1.392729 0.497126 12 1 0 -0.226895 2.470181 0.394696 13 1 0 -0.094729 1.059967 1.515871 14 6 0 -0.282274 -1.393104 0.497059 15 1 0 -0.092876 -1.060065 1.515881 16 1 0 -0.222454 -2.470477 0.394680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085053 0.000000 3 H 1.085506 1.814163 0.000000 4 C 1.446887 2.178138 2.175894 0.000000 5 H 2.175924 3.057925 2.457881 1.085488 0.000000 6 H 2.178188 2.465347 3.057875 1.085031 1.814181 7 C 3.011343 3.892713 3.351366 2.662577 2.805020 8 H 3.888062 4.853961 4.048550 3.397615 3.212240 9 C 2.662471 3.432365 2.805213 3.011246 3.350946 10 H 3.397509 4.179994 3.212429 3.887931 4.048075 11 C 2.810965 3.515851 3.522032 1.967442 2.357176 12 H 3.645316 4.349398 4.323356 2.477869 2.558652 13 H 2.915278 3.303907 3.826355 2.330655 3.070799 14 C 1.967018 2.343519 2.356949 2.810700 3.521544 15 H 2.330442 2.385214 3.070725 2.915298 3.826192 16 H 2.477515 2.595420 2.558349 3.645097 4.322911 6 7 8 9 10 6 H 0.000000 7 C 3.432356 0.000000 8 H 4.179954 1.088210 0.000000 9 C 3.892627 1.367669 2.135801 0.000000 10 H 4.853843 2.135806 2.469501 1.088206 0.000000 11 C 2.343749 1.428793 2.175753 2.418999 3.407863 12 H 2.595536 2.166958 2.474938 3.384207 4.280915 13 H 2.385386 2.173409 3.078181 2.761003 3.835416 14 C 3.515697 2.419015 3.407875 1.428826 2.175778 15 H 3.304049 2.761015 3.835429 2.173391 3.078131 16 H 4.349325 3.384210 4.280903 2.166946 2.474897 11 12 13 14 15 11 C 0.000000 12 H 1.083864 0.000000 13 H 1.088459 1.806434 0.000000 14 C 2.785834 3.865037 2.662838 0.000000 15 H 2.662882 3.706434 2.120033 1.088478 0.000000 16 H 3.865069 4.940660 3.706403 1.083879 1.806418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499488 4.0103999 2.5188744 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4343208805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000110 0.000000 0.000167 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915902412044E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050495208 -0.024515864 0.021334507 2 1 0.002528256 0.001273046 -0.001561933 3 1 0.002448474 0.001255460 -0.000576955 4 6 -0.050543972 0.024433296 0.021339710 5 1 0.002452742 -0.001250175 -0.000577414 6 1 0.002530389 -0.001269556 -0.001560521 7 6 -0.004788973 -0.011849889 -0.007528239 8 1 -0.001978054 0.000925356 0.002429267 9 6 -0.004804818 0.011840159 -0.007529409 10 1 -0.001974808 -0.000929004 0.002428376 11 6 0.054830372 -0.014200041 -0.014771345 12 1 0.001003651 -0.000720034 -0.000701045 13 1 -0.003505787 0.001454889 0.001369800 14 6 0.054799116 0.014292122 -0.014762800 15 1 -0.003503459 -0.001461348 0.001368802 16 1 0.001002078 0.000721583 -0.000700800 ------------------------------------------------------------------- Cartesian Forces: Max 0.054830372 RMS 0.017439786 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 = 0.000018817 at pt 45 Maximum DWI gradient std dev = 0.004528274 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.04498 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404244 -0.729836 -0.216873 2 1 0 2.064782 -1.225929 0.488431 3 1 0 1.371587 -1.223071 -1.184610 4 6 0 1.403023 0.732135 -0.217072 5 1 0 1.369180 1.225110 -1.184879 6 1 0 2.062655 1.229616 0.488065 7 6 0 -1.243440 0.679351 -0.293363 8 1 0 -1.854748 1.236823 -0.999402 9 6 0 -1.242193 -0.681478 -0.293372 10 1 0 -1.852507 -1.240070 -0.999378 11 6 0 -0.267403 1.388086 0.492171 12 1 0 -0.222742 2.467381 0.391856 13 1 0 -0.107449 1.065365 1.520760 14 6 0 -0.264770 -1.388432 0.492106 15 1 0 -0.105588 -1.065487 1.520767 16 1 0 -0.218309 -2.467672 0.391841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086219 0.000000 3 H 1.086674 1.810964 0.000000 4 C 1.461971 2.183958 2.181730 0.000000 5 H 2.181760 3.048183 2.448181 1.086655 0.000000 6 H 2.184009 2.455546 3.048129 1.086196 1.810986 7 C 3.000315 3.896874 3.354384 2.648089 2.813971 8 H 3.886017 4.862253 4.061356 3.388189 3.229280 9 C 2.647984 3.441471 2.814156 3.000215 3.353972 10 H 3.388079 4.190337 3.229455 3.885881 4.060885 11 C 2.789756 3.503166 3.509419 1.929668 2.348927 12 H 3.638658 4.345415 4.318167 2.454585 2.561942 13 H 2.920160 3.321795 3.839728 2.326506 3.086493 14 C 1.929251 2.335216 2.348699 2.789493 3.508942 15 H 2.326294 2.408726 3.086412 2.920177 3.839569 16 H 2.454238 2.600722 2.561640 3.638441 4.317731 6 7 8 9 10 6 H 0.000000 7 C 3.441466 0.000000 8 H 4.190305 1.087641 0.000000 9 C 3.896787 1.360830 2.133912 0.000000 10 H 4.862133 2.133916 2.476894 1.087636 0.000000 11 C 2.335444 1.439451 2.183423 2.418758 3.412401 12 H 2.600838 2.169885 2.472512 3.379960 4.282156 13 H 2.408898 2.174977 3.071428 2.762278 3.835538 14 C 3.503013 2.418778 3.412417 1.439485 2.183448 15 H 3.321934 2.762288 3.835549 2.174956 3.071373 16 H 4.345342 3.379964 4.282146 2.169872 2.472469 11 12 13 14 15 11 C 0.000000 12 H 1.084866 0.000000 13 H 1.089831 1.803709 0.000000 14 C 2.776520 3.857345 2.665333 0.000000 15 H 2.665373 3.710703 2.130852 1.089851 0.000000 16 H 3.857376 4.935055 3.710674 1.084883 1.803691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644067 4.0503992 2.5348552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5669320401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000063 0.000000 0.000171 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817126826149E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055819429 -0.024766328 0.023954760 2 1 0.002356825 0.001500394 -0.001640698 3 1 0.002274424 0.001480583 -0.000365422 4 6 -0.055871503 0.024677589 0.023962347 5 1 0.002278539 -0.001475298 -0.000365653 6 1 0.002359811 -0.001497280 -0.001639505 7 6 -0.003903904 -0.010031892 -0.007431964 8 1 -0.002221981 0.001083040 0.002846091 9 6 -0.003915872 0.010023073 -0.007433189 10 1 -0.002218489 -0.001087235 0.002845261 11 6 0.059542306 -0.016289522 -0.017613276 12 1 0.001284660 -0.000844219 -0.000863444 13 1 -0.003466562 0.001553747 0.001105900 14 6 0.059502785 0.016387501 -0.017603211 15 1 -0.003463716 -0.001560198 0.001104808 16 1 0.001282104 0.000846045 -0.000862805 ------------------------------------------------------------------- Cartesian Forces: Max 0.059542306 RMS 0.018980125 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 = 0.000013995 at pt 45 Maximum DWI gradient std dev = 0.003302606 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30622 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387681 -0.736833 -0.209716 2 1 0 2.072475 -1.220612 0.482990 3 1 0 1.378845 -1.217800 -1.185643 4 6 0 1.386445 0.739106 -0.209912 5 1 0 1.376452 1.219856 -1.185913 6 1 0 2.070359 1.224309 0.482628 7 6 0 -1.244404 0.676721 -0.295443 8 1 0 -1.862672 1.240770 -0.989129 9 6 0 -1.243160 -0.678850 -0.295452 10 1 0 -1.860418 -1.244032 -0.989108 11 6 0 -0.249899 1.383187 0.486749 12 1 0 -0.217872 2.464350 0.388631 13 1 0 -0.118912 1.070662 1.524245 14 6 0 -0.247279 -1.383504 0.486688 15 1 0 -0.117040 -1.070805 1.524248 16 1 0 -0.213448 -2.464634 0.388619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087577 0.000000 3 H 1.088045 1.807060 0.000000 4 C 1.475940 2.188891 2.186685 0.000000 5 H 2.186715 3.037362 2.437658 1.088025 0.000000 6 H 2.188942 2.444922 3.037304 1.087554 1.807085 7 C 2.988873 3.899682 3.356055 2.632978 2.820784 8 H 3.883709 4.869385 4.073158 3.378699 3.245163 9 C 2.632877 3.448610 2.820961 2.988769 3.355648 10 H 3.378588 4.199437 3.245327 3.883569 4.072691 11 C 2.767891 3.489012 3.494973 1.891507 2.338695 12 H 3.630894 4.339762 4.311156 2.430751 2.563166 13 H 2.922923 3.337113 3.850172 2.320200 3.098924 14 C 1.891100 2.325469 2.338468 2.767631 3.494508 15 H 2.319990 2.429122 3.098837 2.922936 3.850015 16 H 2.430415 2.604216 2.562868 3.630681 4.310731 6 7 8 9 10 6 H 0.000000 7 C 3.448609 0.000000 8 H 4.199414 1.087017 0.000000 9 C 3.899595 1.355572 2.133055 0.000000 10 H 4.869264 2.133059 2.484803 1.087013 0.000000 11 C 2.325695 1.449124 2.190784 2.418761 3.416754 12 H 2.604331 2.171944 2.469967 3.376225 4.283482 13 H 2.429296 2.175589 3.063770 2.763336 3.835048 14 C 3.488862 2.418784 3.416774 1.449158 2.190809 15 H 3.337249 2.763344 3.835058 2.175565 3.063712 16 H 4.339691 3.376229 4.283473 2.171931 2.469921 11 12 13 14 15 11 C 0.000000 12 H 1.086078 0.000000 13 H 1.091434 1.800494 0.000000 14 C 2.766692 3.849215 2.667570 0.000000 15 H 2.667607 3.714446 2.141467 1.091454 0.000000 16 H 3.849244 4.928985 3.714418 1.086095 1.800474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808336 4.0932282 2.5515248 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7262273546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712688632792E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058665892 -0.023658933 0.025564745 2 1 0.001994260 0.001657088 -0.001606152 3 1 0.001917595 0.001639034 -0.000108302 4 6 -0.058720581 0.023568721 0.025575240 5 1 0.001921658 -0.001634132 -0.000108290 6 1 0.001997741 -0.001654613 -0.001605111 7 6 -0.002701387 -0.007930048 -0.006936417 8 1 -0.002349986 0.001190188 0.003166405 9 6 -0.002709398 0.007922862 -0.006937774 10 1 -0.002346341 -0.001194679 0.003165585 11 6 0.061497535 -0.017669611 -0.019826568 12 1 0.001548927 -0.000935942 -0.001012569 13 1 -0.003191180 0.001564156 0.000748105 14 6 0.061449429 0.017767982 -0.019814300 15 1 -0.003188015 -0.001570075 0.000747064 16 1 0.001545634 0.000938002 -0.001011660 ------------------------------------------------------------------- Cartesian Forces: Max 0.061497535 RMS 0.019696158 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 = 0.000010183 at pt 45 Maximum DWI gradient std dev = 0.002474969 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56745 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370893 -0.743274 -0.202350 2 1 0 2.078617 -1.214961 0.477892 3 1 0 1.384600 -1.212181 -1.185762 4 6 0 1.369641 0.745521 -0.202543 5 1 0 1.382220 1.214253 -1.186031 6 1 0 2.076513 1.218666 0.477534 7 6 0 -1.244992 0.674726 -0.297313 8 1 0 -1.870734 1.244934 -0.978101 9 6 0 -1.243750 -0.676857 -0.297323 10 1 0 -1.868468 -1.248212 -0.978083 11 6 0 -0.232455 1.378077 0.480889 12 1 0 -0.212256 2.461117 0.384988 13 1 0 -0.128998 1.075806 1.526380 14 6 0 -0.229850 -1.378367 0.480831 15 1 0 -0.127116 -1.075967 1.526379 16 1 0 -0.207844 -2.461394 0.384980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089078 0.000000 3 H 1.089569 1.802613 0.000000 4 C 1.488795 2.192972 2.190785 0.000000 5 H 2.190814 3.025672 2.426435 1.089549 0.000000 6 H 2.193023 2.433628 3.025610 1.089054 1.802640 7 C 2.977012 3.901056 3.356265 2.617308 2.825447 8 H 3.881096 4.875281 4.083838 3.369115 3.259736 9 C 2.617211 3.453786 2.825618 2.976904 3.355863 10 H 3.369004 4.207190 3.259889 3.880952 4.083375 11 C 2.745482 3.473458 3.478797 1.853083 2.326507 12 H 3.622077 4.332468 4.302362 2.406421 2.562250 13 H 2.923565 3.349702 3.857664 2.311749 3.108074 14 C 1.852690 2.314245 2.326284 2.745227 3.478344 15 H 2.311541 2.446201 3.107981 2.923572 3.857509 16 H 2.406097 2.605788 2.561960 3.621871 4.301948 6 7 8 9 10 6 H 0.000000 7 C 3.453789 0.000000 8 H 4.207175 1.086353 0.000000 9 C 3.900969 1.351583 2.133037 0.000000 10 H 4.875160 2.133040 2.493148 1.086349 0.000000 11 C 2.314467 1.457921 2.197802 2.418901 3.420896 12 H 2.605899 2.173309 2.467319 3.372893 4.284871 13 H 2.446378 2.175354 3.055269 2.764125 3.833947 14 C 3.473313 2.418928 3.420920 1.457955 2.197826 15 H 3.349836 2.764132 3.833955 2.175327 3.055209 16 H 4.332400 3.372899 4.284864 2.173295 2.467270 11 12 13 14 15 11 C 0.000000 12 H 1.087465 0.000000 13 H 1.093217 1.796884 0.000000 14 C 2.756445 3.840720 2.669514 0.000000 15 H 2.669547 3.717658 2.151774 1.093238 0.000000 16 H 3.840747 4.922512 3.717632 1.087483 1.796863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992670 4.1388432 2.5688831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9123767483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606381990140E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059525336 -0.021787440 0.026329754 2 1 0.001541860 0.001746541 -0.001488415 3 1 0.001473739 0.001736075 0.000143775 4 6 -0.059582434 0.021699509 0.026343483 5 1 0.001477721 -0.001731743 0.000144073 6 1 0.001545511 -0.001744792 -0.001487497 7 6 -0.001426687 -0.006015040 -0.006254430 8 1 -0.002389327 0.001252072 0.003405173 9 6 -0.001431487 0.006009724 -0.006255930 10 1 -0.002385650 -0.001256670 0.003404311 11 6 0.061386684 -0.018356370 -0.021378811 12 1 0.001775515 -0.000990061 -0.001143898 13 1 -0.002782584 0.001517025 0.000372936 14 6 0.061330130 0.018451023 -0.021363818 15 1 -0.002779323 -0.001522150 0.000372067 16 1 0.001771667 0.000992295 -0.001142773 ------------------------------------------------------------------- Cartesian Forces: Max 0.061386684 RMS 0.019788465 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= -0.0038846944 Current lowest Hessian eigenvalue = 0.0003141794 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007932 at pt 45 Maximum DWI gradient std dev = 0.001966711 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.82869 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353937 -0.749177 -0.194799 2 1 0 2.083212 -1.209043 0.473233 3 1 0 1.388848 -1.206258 -1.185054 4 6 0 1.352669 0.751400 -0.194988 5 1 0 1.386481 1.208344 -1.185322 6 1 0 2.081121 1.212753 0.472878 7 6 0 -1.245226 0.673218 -0.298992 8 1 0 -1.878895 1.249286 -0.966278 9 6 0 -1.243985 -0.675350 -0.299002 10 1 0 -1.876616 -1.252580 -0.966262 11 6 0 -0.215111 1.372813 0.474621 12 1 0 -0.205899 2.457728 0.380896 13 1 0 -0.137677 1.080787 1.527267 14 6 0 -0.212524 -1.373077 0.474568 15 1 0 -0.135784 -1.080964 1.527263 16 1 0 -0.201501 -2.457998 0.380892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090681 0.000000 3 H 1.091213 1.797795 0.000000 4 C 1.500577 2.196258 2.194075 0.000000 5 H 2.194102 3.013304 2.414603 1.091193 0.000000 6 H 2.196305 2.421797 3.013237 1.090658 1.797824 7 C 2.964745 3.900992 3.354979 2.601151 2.828042 8 H 3.878174 4.879945 4.093373 3.359431 3.272970 9 C 2.601059 3.457082 2.828208 2.964632 3.354582 10 H 3.359322 4.213583 3.273114 3.878025 4.092913 11 C 2.722660 3.456628 3.461043 1.814515 2.312479 12 H 3.612306 4.323629 4.291878 2.381666 2.559233 13 H 2.922189 3.359562 3.862323 2.301258 3.114075 14 C 1.814140 2.301589 2.312264 2.722413 3.460605 15 H 2.301054 2.459944 3.113979 2.922191 3.862168 16 H 2.381360 2.605442 2.558954 3.612106 4.291477 6 7 8 9 10 6 H 0.000000 7 C 3.457089 0.000000 8 H 4.213576 1.085661 0.000000 9 C 3.900905 1.348569 2.133680 0.000000 10 H 4.879823 2.133683 2.501867 1.085657 0.000000 11 C 2.301804 1.465963 2.204455 2.419101 3.424826 12 H 2.605548 2.174150 2.464574 3.369877 4.286318 13 H 2.460125 2.174396 3.045980 2.764632 3.832257 14 C 3.456490 2.419131 3.424853 1.465997 2.204477 15 H 3.359692 2.764639 3.832264 2.174368 3.045918 16 H 4.323567 3.369884 4.286312 2.174134 2.464522 11 12 13 14 15 11 C 0.000000 12 H 1.088995 0.000000 13 H 1.095143 1.792983 0.000000 14 C 2.745892 3.831956 2.671184 0.000000 15 H 2.671212 3.720406 2.161752 1.095164 0.000000 16 H 3.831982 4.915728 3.720382 1.089013 1.792960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196438 4.1871219 2.5868843 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1245607377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501156535401E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-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 -0.058664648 -0.019474886 0.026333820 2 1 0.001068836 0.001775063 -0.001312976 3 1 0.001010617 0.001779262 0.000360835 4 6 -0.058724034 0.019392342 0.026350879 5 1 0.001014421 -0.001775531 0.000361437 6 1 0.001072386 -0.001773987 -0.001312131 7 6 -0.000214507 -0.004442886 -0.005498328 8 1 -0.002360552 0.001273681 0.003571115 9 6 -0.000217183 0.004439381 -0.005499976 10 1 -0.002356952 -0.001278219 0.003570183 11 6 0.059582836 -0.018361502 -0.022243449 12 1 0.001948915 -0.001003470 -0.001254443 13 1 -0.002313178 0.001436512 0.000026071 14 6 0.059518386 0.018449196 -0.022225374 15 1 -0.002310023 -0.001440731 0.000025489 16 1 0.001944680 0.001005775 -0.001253153 ------------------------------------------------------------------- Cartesian Forces: Max 0.059582836 RMS 0.019354249 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 = 0.000006793 at pt 67 Maximum DWI gradient std dev = 0.001660283 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.08994 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336864 -0.754564 -0.187083 2 1 0 2.086323 -1.202901 0.469085 3 1 0 1.391649 -1.200048 -1.183622 4 6 0 1.335578 0.756764 -0.187267 5 1 0 1.389295 1.202146 -1.183888 6 1 0 2.084243 1.206614 0.468733 7 6 0 -1.245126 0.672075 -0.300503 8 1 0 -1.887156 1.253810 -0.953573 9 6 0 -1.243885 -0.674208 -0.300513 10 1 0 -1.884865 -1.257120 -0.953561 11 6 0 -0.197905 1.367457 0.467977 12 1 0 -0.198813 2.454240 0.376307 13 1 0 -0.144982 1.085638 1.527026 14 6 0 -0.195337 -1.367696 0.467930 15 1 0 -0.143078 -1.085829 1.527021 16 1 0 -0.194431 -2.454501 0.376308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092360 0.000000 3 H 1.092954 1.792769 0.000000 4 C 1.511328 2.198795 2.196584 0.000000 5 H 2.196607 3.000403 2.402195 1.092934 0.000000 6 H 2.198838 2.409516 3.000331 1.092337 1.792799 7 C 2.952090 3.899532 3.352212 2.584574 2.828695 8 H 3.874968 4.883432 4.101816 3.349670 3.284941 9 C 2.584491 3.458624 2.828856 2.951971 3.351819 10 H 3.349565 4.218672 3.285076 3.874814 4.101360 11 C 2.699554 3.438668 3.441880 1.775910 2.296777 12 H 3.601685 4.313366 4.279809 2.356564 2.554219 13 H 2.918970 3.366804 3.864351 2.288890 3.117152 14 C 1.775560 2.287603 2.296575 2.699317 3.441460 15 H 2.288694 2.470458 3.117053 2.918964 3.864198 16 H 2.356281 2.603257 2.553954 3.601494 4.279423 6 7 8 9 10 6 H 0.000000 7 C 3.458635 0.000000 8 H 4.218672 1.084951 0.000000 9 C 3.899445 1.346283 2.134839 0.000000 10 H 4.883311 2.134840 2.510931 1.084948 0.000000 11 C 2.287809 1.473360 2.210721 2.419307 3.428558 12 H 2.603355 2.174616 2.461730 3.367112 4.287833 13 H 2.470641 2.172835 3.035922 2.764877 3.830015 14 C 3.438541 2.419341 3.428588 1.473392 2.210739 15 H 3.366932 2.764883 3.830021 2.172807 3.035860 16 H 4.313312 3.367122 4.287828 2.174600 2.461674 11 12 13 14 15 11 C 0.000000 12 H 1.090642 0.000000 13 H 1.097183 1.788889 0.000000 14 C 2.735155 3.823036 2.672652 0.000000 15 H 2.672676 3.722813 2.171468 1.097203 0.000000 16 H 3.823059 4.908742 3.722792 1.090660 1.788866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418464 4.2379172 2.6054568 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3614832000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399598446427E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 -0.056189375 -0.016876602 0.025601984 2 1 0.000621692 0.001748964 -0.001100245 3 1 0.000575421 0.001775331 0.000526049 4 6 -0.056250629 0.016802168 0.025622209 5 1 0.000578943 -0.001772140 0.000526962 6 1 0.000624919 -0.001748424 -0.001099433 7 6 0.000860788 -0.003218696 -0.004721302 8 1 -0.002278108 0.001258381 0.003666988 9 6 0.000859146 0.003216774 -0.004723070 10 1 -0.002274705 -0.001262725 0.003665963 11 6 0.056247952 -0.017681776 -0.022386251 12 1 0.002057564 -0.000973906 -0.001342118 13 1 -0.001833151 0.001340844 -0.000265916 14 6 0.056176725 0.017759791 -0.022364980 15 1 -0.001830281 -0.001344161 -0.000266135 16 1 0.002053100 0.000976175 -0.001340704 ------------------------------------------------------------------- Cartesian Forces: Max 0.056250629 RMS 0.018426635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006507 at pt 29 Maximum DWI gradient std dev = 0.001488688 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.35120 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319720 -0.759446 -0.179216 2 1 0 2.088041 -1.196549 0.465502 3 1 0 1.393098 -1.193527 -1.181574 4 6 0 1.318414 0.761624 -0.179392 5 1 0 1.390756 1.195636 -1.181836 6 1 0 2.085973 1.200264 0.465153 7 6 0 -1.244706 0.671198 -0.301864 8 1 0 -1.895565 1.258509 -0.939832 9 6 0 -1.243466 -0.673332 -0.301875 10 1 0 -1.893262 -1.261835 -0.939824 11 6 0 -0.180871 1.362077 0.460976 12 1 0 -0.190999 2.450714 0.371138 13 1 0 -0.150993 1.090442 1.525780 14 6 0 -0.178326 -1.362294 0.460937 15 1 0 -0.149079 -1.090644 1.525775 16 1 0 -0.186633 -2.450967 0.371144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094092 0.000000 3 H 1.094775 1.787684 0.000000 4 C 1.521070 2.200603 2.198309 0.000000 5 H 2.198327 2.987051 2.389165 1.094757 0.000000 6 H 2.200640 2.396813 2.986975 1.094071 1.787714 7 C 2.939059 3.896734 3.347999 2.567637 2.827551 8 H 3.871529 4.885836 4.109285 3.339884 3.295819 9 C 2.567563 3.458549 2.827710 2.938933 3.347611 10 H 3.339786 4.222556 3.295948 3.871369 4.108833 11 C 2.676281 3.419729 3.421471 1.737374 2.279593 12 H 3.590305 4.301797 4.266236 2.331188 2.547331 13 H 2.914119 3.371615 3.864000 2.274838 3.117569 14 C 1.737056 2.272425 2.279408 2.676056 3.421071 15 H 2.274655 2.477922 3.117472 2.914108 3.863848 16 H 2.330931 2.599349 2.547085 3.590125 4.265867 6 7 8 9 10 6 H 0.000000 7 C 3.458562 0.000000 8 H 4.222561 1.084230 0.000000 9 C 3.896647 1.344531 2.136407 0.000000 10 H 4.885714 2.136407 2.520345 1.084228 0.000000 11 C 2.272616 1.480197 2.216567 2.419492 3.432119 12 H 2.599436 2.174835 2.458768 3.364565 4.289445 13 H 2.478105 2.170773 3.025066 2.764909 3.827259 14 C 3.419615 2.419529 3.432153 1.480227 2.216580 15 H 3.371740 2.764914 3.827264 2.170746 3.025006 16 H 4.301751 3.364577 4.289443 2.174819 2.458710 11 12 13 14 15 11 C 0.000000 12 H 1.092384 0.000000 13 H 1.099312 1.784696 0.000000 14 C 2.724372 3.814086 2.674051 0.000000 15 H 2.674070 3.725072 2.181087 1.099331 0.000000 16 H 3.814107 4.901683 3.725055 1.092402 1.784674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657323 4.2910893 2.6245127 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6216935295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304225850180E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -0.052090459 -0.014052649 0.024117476 2 1 0.000232203 0.001672705 -0.000865991 3 1 0.000201267 0.001728438 0.000630285 4 6 -0.052152471 0.013988760 0.024140332 5 1 0.000204422 -0.001725667 0.000631494 6 1 0.000234941 -0.001672514 -0.000865191 7 6 0.001752121 -0.002289847 -0.003943458 8 1 -0.002151605 0.001207174 0.003689777 9 6 0.001750549 0.002289181 -0.003945286 10 1 -0.002148532 -0.001211208 0.003688643 11 6 0.051408569 -0.016294032 -0.021759029 12 1 0.002091937 -0.000899150 -0.001405164 13 1 -0.001377672 0.001243742 -0.000487789 14 6 0.051332544 0.016360027 -0.021734827 15 1 -0.001375223 -0.001246239 -0.000487612 16 1 0.002087409 0.000901281 -0.001403661 ------------------------------------------------------------------- Cartesian Forces: Max 0.052152471 RMS 0.016999128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006748 at pt 29 Maximum DWI gradient std dev = 0.001430963 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.61246 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302549 -0.763809 -0.171200 2 1 0 2.088470 -1.189964 0.462540 3 1 0 1.393312 -1.186624 -1.179008 4 6 0 1.301222 0.765966 -0.171369 5 1 0 1.390982 1.188744 -1.179264 6 1 0 2.086413 1.193680 0.462194 7 6 0 -1.243970 0.670516 -0.303091 8 1 0 -1.904240 1.263409 -0.924783 9 6 0 -1.242731 -0.672649 -0.303102 10 1 0 -1.901925 -1.266750 -0.924780 11 6 0 -0.164053 1.356760 0.453625 12 1 0 -0.182421 2.447232 0.365238 13 1 0 -0.155823 1.095352 1.523635 14 6 0 -0.161536 -1.356956 0.453594 15 1 0 -0.153900 -1.095563 1.523630 16 1 0 -0.178074 -2.447476 0.365250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095859 0.000000 3 H 1.096671 1.782677 0.000000 4 C 1.529776 2.201651 2.199188 0.000000 5 H 2.199199 2.973258 2.375369 1.096655 0.000000 6 H 2.201680 2.383645 2.973177 1.095840 1.782704 7 C 2.925652 3.892652 3.342373 2.550385 2.824750 8 H 3.867945 4.887274 4.115962 3.330176 3.305877 9 C 2.550325 3.456982 2.824907 2.925519 3.341989 10 H 3.330089 4.225377 3.306000 3.867779 4.115514 11 C 2.652949 3.399963 3.399952 1.699024 2.261126 12 H 3.578223 4.289010 4.251181 2.305601 2.538676 13 H 2.907885 3.374233 3.861543 2.259316 3.115605 14 C 1.698745 2.256212 2.260963 2.652741 3.399577 15 H 2.259150 2.482549 3.115512 2.907867 3.861394 16 H 2.305376 2.593844 2.538451 3.578057 4.250831 6 7 8 9 10 6 H 0.000000 7 C 3.456994 0.000000 8 H 4.225385 1.083504 0.000000 9 C 3.892565 1.343166 2.138318 0.000000 10 H 4.887152 2.138318 2.530160 1.083502 0.000000 11 C 2.256383 1.486529 2.221930 2.419645 3.435550 12 H 2.593915 2.174918 2.455658 3.362231 4.291213 13 H 2.482729 2.168289 3.013297 2.764809 3.824021 14 C 3.399866 2.419685 3.435586 1.486555 2.221938 15 H 3.374356 2.764814 3.824025 2.168262 3.013239 16 H 4.288976 3.362245 4.291213 2.174902 2.455597 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.101510 1.780497 0.000000 14 C 2.713717 3.805271 2.675599 0.000000 15 H 2.675613 3.727476 2.190916 1.101527 0.000000 16 H 3.805288 4.894710 3.727463 1.094218 1.780477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911469 4.3465251 2.6439453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9037449471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217666806540E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046277055 -0.011015670 0.021834015 2 1 -0.000076898 0.001547541 -0.000622272 3 1 -0.000087559 0.001638629 0.000668808 4 6 -0.046337541 0.010964410 0.021858407 5 1 -0.000084828 -0.001636129 0.000670255 6 1 -0.000074750 -0.001547481 -0.000621467 7 6 0.002418428 -0.001589915 -0.003165219 8 1 -0.001986387 0.001117627 0.003629803 9 6 0.002416099 0.001590073 -0.003167026 10 1 -0.001983785 -0.001121244 0.003628566 11 6 0.045006809 -0.014155397 -0.020299181 12 1 0.002042369 -0.000776655 -0.001441580 13 1 -0.000972040 0.001155796 -0.000630370 14 6 0.044929264 0.014207465 -0.020272894 15 1 -0.000970100 -0.001157599 -0.000629806 16 1 0.002037973 0.000778550 -0.001440039 ------------------------------------------------------------------- Cartesian Forces: Max 0.046337541 RMS 0.015040741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007281 at pt 19 Maximum DWI gradient std dev = 0.001508927 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.87372 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285411 -0.767592 -0.163027 2 1 0 2.087708 -1.183080 0.460281 3 1 0 1.392420 -1.179194 -1.176012 4 6 0 1.284060 0.769732 -0.163185 5 1 0 1.390102 1.181326 -1.176261 6 1 0 2.085659 1.186796 0.459940 7 6 0 -1.242903 0.669974 -0.304190 8 1 0 -1.913414 1.268558 -0.907949 9 6 0 -1.241665 -0.672107 -0.304203 10 1 0 -1.911087 -1.271916 -0.907952 11 6 0 -0.147520 1.351634 0.445895 12 1 0 -0.172976 2.443907 0.358317 13 1 0 -0.159621 1.100647 1.520667 14 6 0 -0.145033 -1.351811 0.445875 15 1 0 -0.157690 -1.100865 1.520665 16 1 0 -0.168650 -2.444144 0.358336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097645 0.000000 3 H 1.098639 1.777892 0.000000 4 C 1.537324 2.201825 2.199062 0.000000 5 H 2.199064 2.958942 2.360521 1.098625 0.000000 6 H 2.201844 2.369877 2.958856 1.097629 1.777916 7 C 2.911854 3.887312 3.335329 2.532860 2.820409 8 H 3.864362 4.887899 4.122121 3.320744 3.315542 9 C 2.532817 3.454020 2.820566 2.911713 3.334951 10 H 3.320672 4.227330 3.315662 3.864191 4.121679 11 C 2.629676 3.379530 3.377438 1.661027 2.241579 12 H 3.565448 4.275059 4.234559 2.279865 2.528291 13 H 2.900562 3.374954 3.857277 2.242560 3.111522 14 C 1.660796 2.239154 2.241446 2.629488 3.377092 15 H 2.242417 2.484550 3.111438 2.900540 3.857132 16 H 2.279679 2.586856 2.528095 3.565298 4.234233 6 7 8 9 10 6 H 0.000000 7 C 3.454031 0.000000 8 H 4.227338 1.082780 0.000000 9 C 3.887225 1.342081 2.140546 0.000000 10 H 4.887778 2.140545 2.540475 1.082779 0.000000 11 C 2.239298 1.492365 2.226696 2.419778 3.438907 12 H 2.586907 2.174971 2.452346 3.360145 4.293228 13 H 2.484723 2.165429 3.000360 2.764710 3.820324 14 C 3.379455 2.419820 3.438945 1.492386 2.226697 15 H 3.375078 2.764716 3.820327 2.165405 3.000307 16 H 4.275039 3.360162 4.293231 2.174956 2.452283 11 12 13 14 15 11 C 0.000000 12 H 1.096075 0.000000 13 H 1.103755 1.776396 0.000000 14 C 2.703446 3.796831 2.677675 0.000000 15 H 2.677683 3.730510 2.201514 1.103770 0.000000 16 H 3.796846 4.888053 3.730501 1.096089 1.776380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179109 4.4041430 2.6636046 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061105390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142758030119E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038607728 -0.007771901 0.018688180 2 1 -0.000287795 0.001369880 -0.000378646 3 1 -0.000271074 0.001499862 0.000639658 4 6 -0.038662692 0.007734851 0.018712220 5 1 -0.000268780 -0.001497481 0.000641229 6 1 -0.000286267 -0.001369733 -0.000377831 7 6 0.002807242 -0.001056085 -0.002372060 8 1 -0.001783097 0.000982091 0.003467579 9 6 0.002803519 0.001056530 -0.002373727 10 1 -0.001781121 -0.000985196 0.003466271 11 6 0.036946259 -0.011210232 -0.017934903 12 1 0.001896336 -0.000603720 -0.001448363 13 1 -0.000635454 0.001085691 -0.000687696 14 6 0.036872374 0.011247100 -0.017908235 15 1 -0.000634040 -0.001086962 -0.000686816 16 1 0.001892316 0.000605305 -0.001446859 ------------------------------------------------------------------- Cartesian Forces: Max 0.038662692 RMS 0.012509619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007990 at pt 19 Maximum DWI gradient std dev = 0.001813558 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 3.13497 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268418 -0.770643 -0.154659 2 1 0 2.085833 -1.175763 0.458899 3 1 0 1.390586 -1.170969 -1.172655 4 6 0 1.267042 0.772768 -0.154805 5 1 0 1.388280 1.173115 -1.172895 6 1 0 2.083791 1.179481 0.458562 7 6 0 -1.241464 0.669533 -0.305146 8 1 0 -1.923559 1.274032 -0.888429 9 6 0 -1.240228 -0.671667 -0.305159 10 1 0 -1.921223 -1.277407 -0.888439 11 6 0 -0.131407 1.346940 0.437699 12 1 0 -0.162439 2.440950 0.349764 13 1 0 -0.162589 1.106896 1.516901 14 6 0 -0.128955 -1.347103 0.437692 15 1 0 -0.160651 -1.107121 1.516905 16 1 0 -0.158134 -2.441178 0.349792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099428 0.000000 3 H 1.100683 1.773517 0.000000 4 C 1.543412 2.200869 2.197589 0.000000 5 H 2.197582 2.943902 2.344085 1.100674 0.000000 6 H 2.200877 2.355245 2.943811 1.099416 1.773536 7 C 2.897630 3.880694 3.326816 2.515126 2.814629 8 H 3.861066 4.887945 4.128240 3.312009 3.325565 9 C 2.515105 3.449722 2.814789 2.897482 3.326446 10 H 3.311956 4.228729 3.325685 3.860889 4.127806 11 C 2.606637 3.358666 3.354038 1.623697 2.221188 12 H 3.551918 4.259959 4.216112 2.254071 2.516073 13 H 2.892584 3.374211 3.851588 2.224879 3.105572 14 C 1.623526 2.221508 2.221091 2.606476 3.353728 15 H 2.224765 2.484105 3.105502 2.892560 3.851452 16 H 2.253932 2.578482 2.515912 3.551788 4.215814 6 7 8 9 10 6 H 0.000000 7 C 3.449728 0.000000 8 H 4.228733 1.082077 0.000000 9 C 3.880609 1.341200 2.143102 0.000000 10 H 4.887827 2.143100 2.551440 1.082077 0.000000 11 C 2.221617 1.497639 2.230636 2.419937 3.442278 12 H 2.578505 2.175114 2.448747 3.358413 4.295654 13 H 2.484265 2.162201 2.985726 2.764868 3.816196 14 C 3.358618 2.419981 3.442317 1.497655 2.230628 15 H 3.374338 2.764873 3.816197 2.162180 2.985681 16 H 4.259957 3.358433 4.295661 2.175100 2.448686 11 12 13 14 15 11 C 0.000000 12 H 1.097977 0.000000 13 H 1.106016 1.772543 0.000000 14 C 2.694045 3.789222 2.681033 0.000000 15 H 2.681037 3.735107 2.214018 1.106027 0.000000 16 H 3.789232 4.882130 3.735103 1.097988 1.772531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457327 4.4638522 2.6832019 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264342716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825398740571E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028946813 -0.004383073 0.014622969 2 1 -0.000384710 0.001128730 -0.000144146 3 1 -0.000328782 0.001296262 0.000544114 4 6 -0.028990074 0.004360982 0.014643733 5 1 -0.000326878 -0.001293899 0.000545625 6 1 -0.000383733 -0.001128317 -0.000143347 7 6 0.002830639 -0.000633604 -0.001531622 8 1 -0.001534488 0.000783730 0.003165976 9 6 0.002825186 0.000633654 -0.001532983 10 1 -0.001533317 -0.000786240 0.003164669 11 6 0.027168301 -0.007414486 -0.014604679 12 1 0.001634218 -0.000379087 -0.001419949 13 1 -0.000383605 0.001041241 -0.000656142 14 6 0.027105792 0.007435945 -0.014580521 15 1 -0.000382646 -0.001042163 -0.000655105 16 1 0.001630910 0.000380326 -0.001418590 ------------------------------------------------------------------- Cartesian Forces: Max 0.028990074 RMS 0.009377862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008673 at pt 19 Maximum DWI gradient std dev = 0.002625938 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 3.39617 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251901 -0.772598 -0.146007 2 1 0 2.082896 -1.167800 0.458847 3 1 0 1.388146 -1.161449 -1.168963 4 6 0 1.250500 0.774713 -0.146142 5 1 0 1.385855 1.163615 -1.169191 6 1 0 2.080861 1.171524 0.458517 7 6 0 -1.239577 0.669173 -0.305850 8 1 0 -1.935783 1.279878 -0.864317 9 6 0 -1.238346 -0.671307 -0.305864 10 1 0 -1.933440 -1.283272 -0.864337 11 6 0 -0.116072 1.343282 0.428782 12 1 0 -0.150347 2.438862 0.338044 13 1 0 -0.165081 1.115540 1.512247 14 6 0 -0.113658 -1.343435 0.428790 15 1 0 -0.163137 -1.115772 1.512258 16 1 0 -0.146066 -2.439082 0.338082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101175 0.000000 3 H 1.102817 1.769882 0.000000 4 C 1.547311 2.198238 2.194045 0.000000 5 H 2.194030 2.927776 2.325065 1.102813 0.000000 6 H 2.198234 2.339325 2.927680 1.101167 1.769895 7 C 2.883005 3.872733 3.316786 2.497425 2.807619 8 H 3.858751 4.887911 4.135383 3.305052 3.337625 9 C 2.497428 3.444117 2.807782 2.882853 3.316429 10 H 3.305024 4.230261 3.337750 3.858573 4.134962 11 C 2.584315 3.337949 3.330036 1.587869 2.200360 12 H 3.537525 4.243817 4.195268 2.228498 2.501586 13 H 2.884911 3.372936 3.845267 2.206873 3.098035 14 C 1.587766 2.203770 2.200307 2.584188 3.329772 15 H 2.206796 2.481340 3.097986 2.884890 3.845146 16 H 2.228413 2.568855 2.501467 3.537421 4.195006 6 7 8 9 10 6 H 0.000000 7 C 3.444114 0.000000 8 H 4.230255 1.081456 0.000000 9 C 3.872653 1.340480 2.146022 0.000000 10 H 4.887799 2.146018 2.563151 1.081457 0.000000 11 C 2.203837 1.502122 2.233265 2.420283 3.445834 12 H 2.568842 2.175505 2.444728 3.357307 4.298770 13 H 2.481479 2.158533 2.968239 2.765908 3.811764 14 C 3.337936 2.420327 3.445873 1.502131 2.233250 15 H 3.373073 2.765912 3.811761 2.158517 2.968204 16 H 4.243841 3.357330 4.298781 2.175494 2.444670 11 12 13 14 15 11 C 0.000000 12 H 1.099865 0.000000 13 H 1.108226 1.769223 0.000000 14 C 2.686719 3.783564 2.687579 0.000000 15 H 2.687579 3.743576 2.231312 1.108234 0.000000 16 H 3.783570 4.877946 3.743576 1.099872 1.769218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737583 4.5252207 2.7018905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8574551301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399878362435E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017357282 -0.001128177 0.009668678 2 1 -0.000353012 0.000801649 0.000068717 3 1 -0.000233369 0.000994114 0.000392080 4 6 -0.017380844 0.001120378 0.009682224 5 1 -0.000231752 -0.000991801 0.000393238 6 1 -0.000352393 -0.000800926 0.000069437 7 6 0.002313095 -0.000275401 -0.000579913 8 1 -0.001213045 0.000487187 0.002650861 9 6 0.002306125 0.000274153 -0.000580725 10 1 -0.001212866 -0.000489038 0.002649719 11 6 0.015885183 -0.002833277 -0.010334568 12 1 0.001222195 -0.000110701 -0.001343920 13 1 -0.000228590 0.001028934 -0.000538345 14 6 0.015844358 0.002841007 -0.010317184 15 1 -0.000227865 -0.001029693 -0.000537409 16 1 0.001220064 0.000111591 -0.001342889 ------------------------------------------------------------------- Cartesian Forces: Max 0.017380844 RMS 0.005715776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008734 at pt 19 Maximum DWI gradient std dev = 0.005015308 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 = 0.26091 NET REACTION COORDINATE UP TO THIS POINT = 3.65708 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237543 -0.772585 -0.136961 2 1 0 2.079024 -1.159222 0.461762 3 1 0 1.386755 -1.149957 -1.164746 4 6 0 1.236126 0.774699 -0.137084 5 1 0 1.384486 1.152155 -1.164961 6 1 0 2.076997 1.162958 0.461442 7 6 0 -1.237324 0.668900 -0.305669 8 1 0 -1.953131 1.285452 -0.831418 9 6 0 -1.236103 -0.671037 -0.305684 10 1 0 -1.950790 -1.288873 -0.831452 11 6 0 -0.102980 1.342853 0.418357 12 1 0 -0.136171 2.439407 0.318067 13 1 0 -0.168042 1.131639 1.506273 14 6 0 -0.100601 -1.343003 0.418381 15 1 0 -0.166086 -1.131883 1.506295 16 1 0 -0.131909 -2.439617 0.318116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102746 0.000000 3 H 1.104996 1.767725 0.000000 4 C 1.547285 2.192976 2.187024 0.000000 5 H 2.187008 2.910512 2.302113 1.104996 0.000000 6 H 2.192966 2.322181 2.910412 1.102743 1.767731 7 C 2.869026 3.863826 3.306364 2.481446 2.801036 8 H 3.859817 4.889480 4.146945 3.303684 3.356888 9 C 2.481472 3.437640 2.801202 2.868884 3.306036 10 H 3.303685 4.234219 3.357020 3.859651 4.146554 11 C 2.565240 3.320151 3.307510 1.557087 2.180783 12 H 3.522930 4.228223 4.171518 2.204907 2.483703 13 H 2.881312 3.374664 3.841538 2.190826 3.089701 14 C 1.557051 2.187789 2.180776 2.565159 3.307305 15 H 2.190789 2.476351 3.089676 2.881310 3.841446 16 H 2.204878 2.558959 2.483635 3.522862 4.171307 6 7 8 9 10 6 H 0.000000 7 C 3.437627 0.000000 8 H 4.234196 1.081169 0.000000 9 C 3.863761 1.339937 2.149040 0.000000 10 H 4.889388 2.149035 2.574326 1.081171 0.000000 11 C 2.187811 1.505046 2.233448 2.421560 3.449985 12 H 2.558903 2.176300 2.440138 3.357645 4.302825 13 H 2.476460 2.154212 2.945336 2.770123 3.808152 14 C 3.320185 2.421599 3.450021 1.505050 2.233430 15 H 3.374824 2.770124 3.808141 2.154201 2.945313 16 H 4.228281 3.357668 4.302839 2.176293 2.440092 11 12 13 14 15 11 C 0.000000 12 H 1.101631 0.000000 13 H 1.110138 1.767232 0.000000 14 C 2.685857 3.783907 2.704054 0.000000 15 H 2.704054 3.763893 2.263523 1.110142 0.000000 16 H 3.783909 4.879026 3.763894 1.101634 1.767231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973162 4.5841353 2.7155404 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1560484032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165281622350E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005261226 0.000926150 0.004419594 2 1 -0.000194323 0.000368698 0.000234554 3 1 0.000044251 0.000541362 0.000228166 4 6 -0.005260965 -0.000923095 0.004422971 5 1 0.000045659 -0.000539451 0.000228626 6 1 -0.000193748 -0.000368003 0.000235041 7 6 0.000908231 0.000044245 0.000584693 8 1 -0.000730491 0.000037095 0.001785607 9 6 0.000901400 -0.000047847 0.000584771 10 1 -0.000731394 -0.000038233 0.001784990 11 6 0.004776805 0.001783481 -0.005696049 12 1 0.000623580 0.000132454 -0.001187206 13 1 -0.000158853 0.001035742 -0.000374925 14 6 0.004765889 -0.001784235 -0.005689616 15 1 -0.000157948 -0.001036447 -0.000374426 16 1 0.000623133 -0.000131914 -0.001186791 ------------------------------------------------------------------- Cartesian Forces: Max 0.005696049 RMS 0.002188535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006305 at pt 33 Maximum DWI gradient std dev = 0.014481589 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.91497 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232761 -0.770834 -0.129000 2 1 0 2.075571 -1.153624 0.471779 3 1 0 1.394210 -1.140411 -1.159252 4 6 0 1.231356 0.772962 -0.129120 5 1 0 1.391978 1.142661 -1.159460 6 1 0 2.073562 1.157374 0.471468 7 6 0 -1.237069 0.668765 -0.301915 8 1 0 -1.975904 1.285714 -0.794853 9 6 0 -1.235863 -0.670914 -0.301928 10 1 0 -1.973587 -1.289174 -0.794890 11 6 0 -0.097453 1.350932 0.405990 12 1 0 -0.125108 2.446417 0.281274 13 1 0 -0.172230 1.165320 1.498663 14 6 0 -0.095080 -1.351085 0.406022 15 1 0 -0.170237 -1.165585 1.498691 16 1 0 -0.120838 -2.446620 0.281326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103536 0.000000 3 H 1.106378 1.767679 0.000000 4 C 1.543797 2.187582 2.179149 0.000000 5 H 2.179142 2.898476 2.283073 1.106380 0.000000 6 H 2.187577 2.310999 2.898376 1.103535 1.767682 7 C 2.863984 3.859182 3.306323 2.476658 2.805681 8 H 3.868886 4.895833 4.168517 3.315513 3.390580 9 C 2.476690 3.434709 2.805836 2.863881 3.306050 10 H 3.315533 4.244821 3.390715 3.868762 4.168185 11 C 2.560776 3.316499 3.298762 1.544708 2.170810 12 H 3.516083 4.223693 4.153165 2.192913 2.465167 13 H 2.893437 3.388894 3.851576 2.184874 3.084295 14 C 1.544702 2.180606 2.170818 2.560740 3.298613 15 H 2.184859 2.469483 3.084281 2.893475 3.851530 16 H 2.192910 2.555841 2.465119 3.516049 4.153000 6 7 8 9 10 6 H 0.000000 7 C 3.434696 0.000000 8 H 4.244787 1.081430 0.000000 9 C 3.859155 1.339680 2.149193 0.000000 10 H 4.895782 2.149188 2.574889 1.081431 0.000000 11 C 2.180610 1.505060 2.230438 2.425900 3.454295 12 H 2.555770 2.176375 2.435307 3.360306 4.304607 13 H 2.469569 2.150007 2.920265 2.783020 3.811799 14 C 3.316574 2.425924 3.454318 1.505062 2.230429 15 H 3.389094 2.783012 3.811777 2.149997 2.920250 16 H 4.223780 3.360322 4.304619 2.176372 2.435282 11 12 13 14 15 11 C 0.000000 12 H 1.102908 0.000000 13 H 1.110846 1.767899 0.000000 14 C 2.702019 3.799670 2.744469 0.000000 15 H 2.744477 3.811916 2.330906 1.110848 0.000000 16 H 3.799669 4.893038 3.811910 1.102909 1.767899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963155 4.6134695 2.7083204 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162569510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000491 0.000000 0.000343 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.585949617033E-03 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126424 0.000308938 0.001843497 2 1 -0.000076180 0.000070366 0.000304148 3 1 0.000301311 0.000150229 0.000177893 4 6 0.000131620 -0.000303751 0.001843275 5 1 0.000302210 -0.000149058 0.000177976 6 1 -0.000075706 -0.000070243 0.000304348 7 6 -0.000617992 0.000144609 0.001530345 8 1 -0.000259121 -0.000240130 0.000835265 9 6 -0.000621910 -0.000149213 0.001531215 10 1 -0.000260128 0.000239643 0.000835416 11 6 0.000437476 0.003136303 -0.003415125 12 1 0.000154599 0.000055186 -0.000939930 13 1 -0.000069343 0.000932170 -0.000336984 14 6 0.000439944 -0.003137441 -0.003414363 15 1 -0.000068083 -0.000932668 -0.000336944 16 1 0.000154877 -0.000054937 -0.000940032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415125 RMS 0.001135049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029668916 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 = 0.25032 NET REACTION COORDINATE UP TO THIS POINT = 4.16530 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234561 -0.770324 -0.122863 2 1 0 2.072543 -1.151473 0.486356 3 1 0 1.409953 -1.136448 -1.152517 4 6 0 1.233170 0.772469 -0.122983 5 1 0 1.407752 1.138746 -1.152721 6 1 0 2.070551 1.155222 0.486055 7 6 0 -1.239871 0.668641 -0.295311 8 1 0 -1.993445 1.281751 -0.770766 9 6 0 -1.238678 -0.670805 -0.295319 10 1 0 -1.991157 -1.285246 -0.770792 11 6 0 -0.096239 1.361732 0.393550 12 1 0 -0.120747 2.454391 0.240603 13 1 0 -0.174406 1.203686 1.490297 14 6 0 -0.093856 -1.361888 0.393584 15 1 0 -0.172358 -1.203969 1.490328 16 1 0 -0.116454 -2.454590 0.240648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103918 0.000000 3 H 1.106796 1.767811 0.000000 4 C 1.542793 2.185725 2.176042 0.000000 5 H 2.176040 2.893721 2.275195 1.106797 0.000000 6 H 2.185723 2.306696 2.893624 1.103918 1.767813 7 C 2.867607 3.859521 3.318843 2.481211 2.822421 8 H 3.879538 4.902366 4.192439 3.330170 3.425563 9 C 2.481241 3.436021 2.822562 2.867537 3.318615 10 H 3.330197 4.255816 3.425698 3.879450 4.192158 11 C 2.565808 3.320907 3.301491 1.543167 2.168563 12 H 3.516782 4.227667 4.144629 2.189554 2.451242 13 H 2.912763 3.406384 3.869223 2.184008 3.081070 14 C 1.543165 2.178569 2.168569 2.565797 3.301372 15 H 2.184000 2.459735 3.081055 2.912831 3.869208 16 H 2.189552 2.559335 2.451189 3.516763 4.144484 6 7 8 9 10 6 H 0.000000 7 C 3.436013 0.000000 8 H 4.255781 1.081589 0.000000 9 C 3.859523 1.339447 2.146672 0.000000 10 H 4.902349 2.146669 2.566998 1.081590 0.000000 11 C 2.178573 1.504260 2.227424 2.431237 3.457297 12 H 2.559272 2.174522 2.430010 3.362118 4.301888 13 H 2.459814 2.147064 2.902999 2.799074 3.822027 14 C 3.321001 2.431250 3.457308 1.504261 2.227420 15 H 3.406609 2.799064 3.822003 2.147053 2.902982 16 H 4.227761 3.362126 4.301895 2.174520 2.429998 11 12 13 14 15 11 C 0.000000 12 H 1.103584 0.000000 13 H 1.110830 1.768864 0.000000 14 C 2.723621 3.819439 2.791314 0.000000 15 H 2.791332 3.866274 2.407655 1.110832 0.000000 16 H 3.819438 4.908984 3.866260 1.103585 1.768864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809415 4.6164716 2.6886667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092103281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139496057471E-03 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514077 -0.000000490 0.001321446 2 1 -0.000087362 0.000042533 0.000275502 3 1 0.000315175 0.000065175 0.000180529 4 6 0.000516413 0.000003687 0.001321697 5 1 0.000315656 -0.000064340 0.000180637 6 1 -0.000087113 -0.000042644 0.000275657 7 6 -0.000769305 0.000061972 0.001576673 8 1 -0.000216969 -0.000129599 0.000456603 9 6 -0.000771339 -0.000065020 0.001577777 10 1 -0.000217441 0.000129227 0.000456906 11 6 0.000190780 0.002406848 -0.002748758 12 1 0.000065583 -0.000061768 -0.000736376 13 1 -0.000014366 0.000741298 -0.000326664 14 6 0.000193752 -0.002407272 -0.002748404 15 1 -0.000013145 -0.000741573 -0.000326734 16 1 0.000065605 0.000061964 -0.000736489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748758 RMS 0.000917061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025179897 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 = 0.26060 NET REACTION COORDINATE UP TO THIS POINT = 4.42589 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237309 -0.770122 -0.116834 2 1 0 2.068847 -1.149432 0.502962 3 1 0 1.428586 -1.133851 -1.144746 4 6 0 1.235926 0.772280 -0.116951 5 1 0 1.426406 1.136195 -1.144947 6 1 0 2.066867 1.153176 0.502671 7 6 0 -1.243685 0.668484 -0.287869 8 1 0 -2.009664 1.277847 -0.749243 9 6 0 -1.242500 -0.670659 -0.287872 10 1 0 -2.007398 -1.281373 -0.749255 11 6 0 -0.095260 1.371999 0.380507 12 1 0 -0.117495 2.460898 0.199011 13 1 0 -0.175472 1.242216 1.480834 14 6 0 -0.092863 -1.372156 0.380543 15 1 0 -0.173358 -1.242511 1.480867 16 1 0 -0.113186 -2.461093 0.199050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104299 0.000000 3 H 1.107018 1.767801 0.000000 4 C 1.542404 2.184268 2.174124 0.000000 5 H 2.174125 2.890056 2.270046 1.107019 0.000000 6 H 2.184268 2.302608 2.889961 1.104299 1.767802 7 C 2.873008 3.860453 3.335218 2.487662 2.843013 8 H 3.890624 4.908559 4.218326 3.345033 3.461680 9 C 2.487690 3.437973 2.843146 2.872958 3.335020 10 H 3.345065 4.266290 3.461815 3.890559 4.218082 11 C 2.571337 3.325052 3.305721 1.542461 2.167506 12 H 3.517776 4.231662 4.137423 2.187010 2.438174 13 H 2.932235 3.422452 3.887463 2.183072 3.077658 14 C 1.542461 2.176599 2.167511 2.571340 3.305619 15 H 2.183067 2.447947 3.077642 2.932318 3.887465 16 H 2.187007 2.563998 2.438118 3.517764 4.137288 6 7 8 9 10 6 H 0.000000 7 C 3.437970 0.000000 8 H 4.266256 1.082087 0.000000 9 C 3.860472 1.339143 2.144313 0.000000 10 H 4.908562 2.144312 2.559221 1.082088 0.000000 11 C 2.176604 1.503509 2.224891 2.436256 3.460205 12 H 2.563940 2.172120 2.424685 3.362936 4.298317 13 H 2.448023 2.144425 2.887694 2.815309 3.833765 14 C 3.325154 2.436263 3.460210 1.503509 2.224889 15 H 3.422688 2.815302 3.833746 2.144415 2.887673 16 H 4.231756 3.362941 4.298321 2.172118 2.424678 11 12 13 14 15 11 C 0.000000 12 H 1.104145 0.000000 13 H 1.110854 1.769638 0.000000 14 C 2.744156 3.837429 2.837676 0.000000 15 H 2.837702 3.919377 2.484728 1.110856 0.000000 16 H 3.837427 4.921993 3.919355 1.104145 1.769638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664503 4.6144276 2.6679072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855244340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716607325529E-03 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454214 -0.000026497 0.001008000 2 1 -0.000091129 0.000038064 0.000213612 3 1 0.000255605 0.000046631 0.000171188 4 6 0.000455226 0.000028204 0.001008424 5 1 0.000255889 -0.000046042 0.000171300 6 1 -0.000091016 -0.000038244 0.000213745 7 6 -0.000644003 0.000059186 0.001278992 8 1 -0.000155972 -0.000088377 0.000344392 9 6 -0.000644876 -0.000060987 0.001279919 10 1 -0.000156218 0.000088133 0.000344629 11 6 0.000134591 0.001725462 -0.002147319 12 1 0.000045236 -0.000124096 -0.000554988 13 1 -0.000000445 0.000566138 -0.000314851 14 6 0.000137242 -0.001725568 -0.002147082 15 1 0.000000586 -0.000566271 -0.000314920 16 1 0.000045070 0.000124264 -0.000555041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147319 RMS 0.000705179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033025800 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 4.68714 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240252 -0.769920 -0.110777 2 1 0 2.064694 -1.147392 0.520176 3 1 0 1.447976 -1.131597 -1.136401 4 6 0 1.238874 0.772087 -0.110891 5 1 0 1.445813 1.133985 -1.136597 6 1 0 2.062722 1.151127 0.519896 7 6 0 -1.247751 0.668317 -0.280246 8 1 0 -2.025556 1.274278 -0.727353 9 6 0 -1.246570 -0.670503 -0.280243 10 1 0 -2.023305 -1.277834 -0.727353 11 6 0 -0.094286 1.381596 0.367204 12 1 0 -0.114398 2.465967 0.157381 13 1 0 -0.176278 1.280284 1.470455 14 6 0 -0.091873 -1.381752 0.367241 15 1 0 -0.174095 -1.280586 1.470489 16 1 0 -0.110076 -2.466157 0.157417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104668 0.000000 3 H 1.107187 1.767721 0.000000 4 C 1.542008 2.182802 2.172420 0.000000 5 H 2.172422 2.886623 2.265583 1.107188 0.000000 6 H 2.182803 2.298519 2.886531 1.104668 1.767722 7 C 2.878785 3.861317 3.352557 2.494544 2.864519 8 H 3.901848 4.914363 4.245113 3.359870 3.498223 9 C 2.494571 3.439850 2.864646 2.878746 3.352379 10 H 3.359903 4.276106 3.498357 3.901796 4.244895 11 C 2.576525 3.328720 3.309916 1.541879 2.166710 12 H 3.518231 4.235141 4.130055 2.184615 2.425451 13 H 2.951302 3.437818 3.905262 2.182103 3.073972 14 C 1.541880 2.174648 2.166714 2.576533 3.309824 15 H 2.182100 2.435778 3.073953 2.951392 3.905273 16 H 2.184612 2.569117 2.425395 3.518221 4.129925 6 7 8 9 10 6 H 0.000000 7 C 3.439850 0.000000 8 H 4.276075 1.082624 0.000000 9 C 3.861344 1.338821 2.142172 0.000000 10 H 4.914377 2.142171 2.552114 1.082625 0.000000 11 C 2.174653 1.502810 2.222471 2.440913 3.462909 12 H 2.569061 2.169689 2.419794 3.363149 4.294500 13 H 2.435850 2.141847 2.872320 2.831261 3.845236 14 C 3.328822 2.440917 3.462913 1.502810 2.222468 15 H 3.438053 2.831260 3.845225 2.141838 2.872298 16 H 4.235231 3.363150 4.294501 2.169686 2.419788 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.110923 1.770264 0.000000 14 C 2.763349 3.853503 2.882818 0.000000 15 H 2.882850 3.970450 2.560871 1.110924 0.000000 16 H 3.853500 4.932125 3.970424 1.104668 1.770264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536932 4.6108739 2.6477400 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8649667225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000072 0.000000 -0.000202 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115190036729E-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=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330025 -0.000038558 0.000743349 2 1 -0.000084719 0.000030991 0.000149454 3 1 0.000185029 0.000036575 0.000150334 4 6 0.000330433 0.000039464 0.000743739 5 1 0.000185212 -0.000036180 0.000150437 6 1 -0.000084678 -0.000031182 0.000149551 7 6 -0.000467933 0.000067661 0.000957839 8 1 -0.000090609 -0.000069921 0.000268286 9 6 -0.000468202 -0.000068739 0.000958423 10 1 -0.000090746 0.000069795 0.000268437 11 6 0.000090225 0.001208378 -0.001581434 12 1 0.000031544 -0.000160705 -0.000394756 13 1 0.000005043 0.000417801 -0.000293794 14 6 0.000092269 -0.001208355 -0.001581256 15 1 0.000005829 -0.000417848 -0.000293840 16 1 0.000031278 0.000160823 -0.000394768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581434 RMS 0.000516064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045049978 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.94843 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243153 -0.769719 -0.104680 2 1 0 2.060155 -1.145403 0.537532 3 1 0 1.467454 -1.129466 -1.127659 4 6 0 1.241779 0.771892 -0.104791 5 1 0 1.465304 1.131895 -1.127850 6 1 0 2.058189 1.149128 0.537263 7 6 0 -1.251783 0.668149 -0.272528 8 1 0 -2.040999 1.270926 -0.704977 9 6 0 -1.250605 -0.670342 -0.272522 10 1 0 -2.038759 -1.274510 -0.704967 11 6 0 -0.093318 1.390770 0.353759 12 1 0 -0.111397 2.469837 0.115648 13 1 0 -0.176989 1.318318 1.459254 14 6 0 -0.090888 -1.390925 0.353797 15 1 0 -0.174736 -1.318625 1.459290 16 1 0 -0.107066 -2.470022 0.115682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105019 0.000000 3 H 1.107346 1.767599 0.000000 4 C 1.541612 2.181362 2.170795 0.000000 5 H 2.170798 2.883302 2.261362 1.107346 0.000000 6 H 2.181363 2.294532 2.883214 1.105018 1.767600 7 C 2.884501 3.861878 3.370002 2.501350 2.886035 8 H 3.912830 4.919546 4.271976 3.374298 3.534447 9 C 2.501375 3.441366 2.886156 2.884467 3.369838 10 H 3.374331 4.285040 3.534576 3.912787 4.271776 11 C 2.581479 3.332175 3.313940 1.541350 2.165984 12 H 3.518249 4.238347 4.122325 2.182360 2.412957 13 H 2.970285 3.453159 3.922749 2.181220 3.070015 14 C 1.541352 2.172792 2.165987 2.581488 3.313855 15 H 2.181218 2.423712 3.069995 2.970375 3.922764 16 H 2.182357 2.574766 2.412903 3.518238 4.122199 6 7 8 9 10 6 H 0.000000 7 C 3.441368 0.000000 8 H 4.285012 1.083150 0.000000 9 C 3.861908 1.338491 2.140154 0.000000 10 H 4.919566 2.140153 2.545436 1.083150 0.000000 11 C 2.172797 1.502151 2.220077 2.445347 3.465452 12 H 2.574711 2.167312 2.415404 3.362915 4.290485 13 H 2.423781 2.139386 2.856690 2.847186 3.856527 14 C 3.332275 2.445351 3.465455 1.502151 2.220075 15 H 3.453388 2.847191 3.856522 2.139378 2.856666 16 H 4.238432 3.362915 4.290485 2.167310 2.415399 11 12 13 14 15 11 C 0.000000 12 H 1.105174 0.000000 13 H 1.111022 1.770756 0.000000 14 C 2.781695 3.868154 2.927361 0.000000 15 H 2.927396 4.020178 2.636944 1.111023 0.000000 16 H 3.868150 4.939861 4.020149 1.105175 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416625 4.6071062 2.6283634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7488910128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146092015891E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199577 -0.000050246 0.000506955 2 1 -0.000074912 0.000024251 0.000090570 3 1 0.000117864 0.000028850 0.000126493 4 6 0.000199717 0.000050718 0.000507226 5 1 0.000117981 -0.000028609 0.000126578 6 1 -0.000074902 -0.000024422 0.000090625 7 6 -0.000290033 0.000077011 0.000665562 8 1 -0.000031576 -0.000056924 0.000196850 9 6 -0.000290040 -0.000077632 0.000665864 10 1 -0.000031661 0.000056895 0.000196927 11 6 0.000049068 0.000807524 -0.001061374 12 1 0.000019910 -0.000186878 -0.000252899 13 1 0.000009202 0.000290250 -0.000272606 14 6 0.000050472 -0.000807481 -0.001061254 15 1 0.000009751 -0.000290249 -0.000272627 16 1 0.000019583 0.000186943 -0.000252892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061374 RMS 0.000351179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066060489 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.20972 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245884 -0.769530 -0.098555 2 1 0 2.055235 -1.143459 0.554838 3 1 0 1.486719 -1.127388 -1.118605 4 6 0 1.244512 0.771710 -0.098663 5 1 0 1.484582 1.129855 -1.118792 6 1 0 2.053274 1.147172 0.554579 7 6 0 -1.255628 0.667981 -0.264723 8 1 0 -2.055784 1.267703 -0.682345 9 6 0 -1.254451 -0.670181 -0.264713 10 1 0 -2.053553 -1.271314 -0.682329 11 6 0 -0.092368 1.399695 0.340238 12 1 0 -0.108506 2.472638 0.073711 13 1 0 -0.177622 1.356652 1.447259 14 6 0 -0.089922 -1.399848 0.340277 15 1 0 -0.175297 -1.356961 1.447296 16 1 0 -0.104170 -2.472818 0.073746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105348 0.000000 3 H 1.107504 1.767449 0.000000 4 C 1.541241 2.179956 2.169220 0.000000 5 H 2.169223 2.880042 2.257244 1.107505 0.000000 6 H 2.179957 2.290632 2.879956 1.105347 1.767450 7 C 2.889915 3.861969 3.387171 2.507794 2.907149 8 H 3.923282 4.923901 4.298384 3.388015 3.569829 9 C 2.507818 3.442336 2.907264 2.889885 3.387017 10 H 3.388047 4.292909 3.569954 3.923244 4.298199 11 C 2.586309 3.335549 3.317813 1.540859 2.165261 12 H 3.517912 4.241394 4.114188 2.180259 2.400637 13 H 2.989408 3.468807 3.940069 2.180481 3.065775 14 C 1.540861 2.171053 2.165264 2.586319 3.317732 15 H 2.180478 2.411916 3.065754 2.989496 3.940084 16 H 2.180257 2.581021 2.400585 3.517901 4.114065 6 7 8 9 10 6 H 0.000000 7 C 3.442341 0.000000 8 H 4.292886 1.083663 0.000000 9 C 3.862002 1.338162 2.138211 0.000000 10 H 4.923925 2.138210 2.539017 1.083664 0.000000 11 C 2.171058 1.501518 2.217679 2.449651 3.467878 12 H 2.580967 2.164998 2.411510 3.362296 4.286255 13 H 2.411982 2.137112 2.840884 2.863296 3.867877 14 C 3.335645 2.449655 3.467881 1.501517 2.217677 15 H 3.469028 2.863304 3.867876 2.137105 2.840860 16 H 4.241473 3.362296 4.286253 2.164995 2.411505 11 12 13 14 15 11 C 0.000000 12 H 1.105669 0.000000 13 H 1.111134 1.771112 0.000000 14 C 2.799544 3.881695 2.971766 0.000000 15 H 2.971802 4.069033 2.713614 1.111135 0.000000 16 H 3.881690 4.945458 4.069002 1.105670 1.771112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296388 4.6038725 2.6098366 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374664530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165879309031E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086511 -0.000060474 0.000298004 2 1 -0.000063668 0.000018365 0.000039047 3 1 0.000058602 0.000022342 0.000102754 4 6 0.000086506 0.000060686 0.000298129 5 1 0.000058673 -0.000022227 0.000102817 6 1 -0.000063672 -0.000018505 0.000039065 7 6 -0.000134872 0.000085490 0.000405331 8 1 0.000016841 -0.000045860 0.000130845 9 6 -0.000134765 -0.000085778 0.000405444 10 1 0.000016777 0.000045908 0.000130881 11 6 0.000013262 0.000482059 -0.000596580 12 1 0.000010090 -0.000206382 -0.000126724 13 1 0.000012784 0.000177059 -0.000252888 14 6 0.000014089 -0.000482052 -0.000596517 15 1 0.000013117 -0.000177039 -0.000252891 16 1 0.000009725 0.000206407 -0.000126719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596580 RMS 0.000211388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109258459 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.47103 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248401 -0.769360 -0.092404 2 1 0 2.049936 -1.141551 0.572045 3 1 0 1.505681 -1.125344 -1.109265 4 6 0 1.247031 0.771544 -0.092510 5 1 0 1.503553 1.127848 -1.109451 6 1 0 2.047980 1.145253 0.571792 7 6 0 -1.259236 0.667815 -0.256827 8 1 0 -2.069853 1.264579 -0.659560 9 6 0 -1.258060 -0.670022 -0.256816 10 1 0 -2.067629 -1.268215 -0.659541 11 6 0 -0.091442 1.408425 0.326663 12 1 0 -0.105737 2.474390 0.031563 13 1 0 -0.178169 1.395356 1.434442 14 6 0 -0.088980 -1.408577 0.326703 15 1 0 -0.175774 -1.395668 1.434479 16 1 0 -0.101396 -2.474565 0.031598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767280 0.000000 4 C 1.540905 2.178583 2.167689 0.000000 5 H 2.167692 2.876827 2.253192 1.107666 0.000000 6 H 2.178584 2.286805 2.876743 1.105656 1.767281 7 C 2.894953 3.861535 3.403944 2.513789 2.927730 8 H 3.933114 4.927370 4.324166 3.400933 3.604210 9 C 2.513812 3.442701 2.927841 2.894925 3.403797 10 H 3.400964 4.299673 3.604332 3.933079 4.323989 11 C 2.591051 3.338875 3.321547 1.540400 2.164522 12 H 3.517239 4.244299 4.105635 2.178315 2.388494 13 H 3.008714 3.484835 3.957237 2.179890 3.061232 14 C 1.540401 2.169437 2.164525 2.591061 3.321468 15 H 2.179887 2.400449 3.061209 3.008800 3.957253 16 H 2.178313 2.587902 2.388443 3.517226 4.105512 6 7 8 9 10 6 H 0.000000 7 C 3.442708 0.000000 8 H 4.299653 1.084169 0.000000 9 C 3.861569 1.337837 2.136327 0.000000 10 H 4.927397 2.136326 2.532796 1.084169 0.000000 11 C 2.169441 1.500902 2.215274 2.453852 3.470204 12 H 2.587846 2.162740 2.408121 3.361300 4.281791 13 H 2.400512 2.135045 2.824963 2.879637 3.879360 14 C 3.338969 2.453856 3.470207 1.500902 2.215271 15 H 3.485052 2.879647 3.879362 2.135038 2.824938 16 H 4.244373 3.361299 4.281790 2.162737 2.408116 11 12 13 14 15 11 C 0.000000 12 H 1.106151 0.000000 13 H 1.111246 1.771335 0.000000 14 C 2.817003 3.894204 3.016137 0.000000 15 H 3.016174 4.117089 2.791025 1.111247 0.000000 16 H 3.894197 4.948956 4.117056 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174123 4.6014094 2.5921661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307591409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175972070497E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001515 -0.000068597 0.000115556 2 1 -0.000052020 0.000013359 -0.000005064 3 1 0.000008290 0.000016728 0.000080526 4 6 -0.000001615 0.000068617 0.000115540 5 1 0.000008324 -0.000016714 0.000080547 6 1 -0.000052013 -0.000013458 -0.000005070 7 6 -0.000011121 0.000092978 0.000175322 8 1 0.000055185 -0.000036365 0.000072144 9 6 -0.000010970 -0.000093013 0.000175348 10 1 0.000055135 0.000036475 0.000072154 11 6 -0.000016672 0.000211068 -0.000189723 12 1 0.000001985 -0.000219693 -0.000014978 13 1 0.000015796 0.000075137 -0.000233794 14 6 -0.000016323 -0.000211117 -0.000189721 15 1 0.000015939 -0.000075112 -0.000233807 16 1 0.000001595 0.000219708 -0.000014979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233807 RMS 0.000105431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228299969 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.73236 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73236 2 -0.11452 -5.47103 3 -0.11432 -5.20972 4 -0.11401 -4.94843 5 -0.11358 -4.68714 6 -0.11300 -4.42589 7 -0.11226 -4.16530 8 -0.11120 -3.91497 9 -0.10886 -3.65708 10 -0.10461 -3.39617 11 -0.09858 -3.13497 12 -0.09109 -2.87372 13 -0.08244 -2.61246 14 -0.07290 -2.35120 15 -0.06274 -2.08994 16 -0.05222 -1.82869 17 -0.04159 -1.56745 18 -0.03115 -1.30622 19 -0.02127 -1.04498 20 -0.01250 -0.78374 21 -0.00557 -0.52250 22 -0.00132 -0.26126 23 0.00000 0.00000 24 -0.00099 0.26112 25 -0.00331 0.52226 26 -0.00628 0.78341 27 -0.00946 1.04458 28 -0.01264 1.30579 29 -0.01570 1.56702 30 -0.01857 1.82827 31 -0.02124 2.08954 32 -0.02368 2.35082 33 -0.02589 2.61210 34 -0.02788 2.87338 35 -0.02965 3.13467 36 -0.03122 3.39595 37 -0.03260 3.65723 38 -0.03381 3.91851 39 -0.03487 4.17978 40 -0.03578 4.44105 41 -0.03657 4.70231 42 -0.03724 4.96358 43 -0.03782 5.22485 44 -0.03832 5.48611 45 -0.03874 5.74738 46 -0.03910 6.00865 47 -0.03941 6.26991 48 -0.03967 6.53117 49 -0.03989 6.79242 50 -0.04008 7.05365 51 -0.04024 7.31486 52 -0.04037 7.57603 53 -0.04049 7.83717 54 -0.04060 8.09827 55 -0.04069 8.35934 56 -0.04078 8.62043 57 -0.04086 8.88156 58 -0.04094 9.14274 59 -0.04101 9.40394 60 -0.04109 9.66513 61 -0.04116 9.92625 62 -0.04123 10.18730 63 -0.04129 10.44828 64 -0.04135 10.70925 65 -0.04140 10.97026 66 -0.04144 11.23133 67 -0.04148 11.49246 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248401 -0.769360 -0.092404 2 1 0 2.049936 -1.141551 0.572045 3 1 0 1.505681 -1.125344 -1.109265 4 6 0 1.247031 0.771544 -0.092510 5 1 0 1.503553 1.127848 -1.109451 6 1 0 2.047980 1.145253 0.571792 7 6 0 -1.259236 0.667815 -0.256827 8 1 0 -2.069853 1.264579 -0.659560 9 6 0 -1.258060 -0.670022 -0.256816 10 1 0 -2.067629 -1.268215 -0.659541 11 6 0 -0.091442 1.408425 0.326663 12 1 0 -0.105737 2.474390 0.031563 13 1 0 -0.178169 1.395356 1.434442 14 6 0 -0.088980 -1.408577 0.326703 15 1 0 -0.175774 -1.395668 1.434479 16 1 0 -0.101396 -2.474565 0.031598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107666 1.767280 0.000000 4 C 1.540905 2.178583 2.167689 0.000000 5 H 2.167692 2.876827 2.253192 1.107666 0.000000 6 H 2.178584 2.286805 2.876743 1.105656 1.767281 7 C 2.894953 3.861535 3.403944 2.513789 2.927730 8 H 3.933114 4.927370 4.324166 3.400933 3.604210 9 C 2.513812 3.442701 2.927841 2.894925 3.403797 10 H 3.400964 4.299673 3.604332 3.933079 4.323989 11 C 2.591051 3.338875 3.321547 1.540400 2.164522 12 H 3.517239 4.244299 4.105635 2.178315 2.388494 13 H 3.008714 3.484835 3.957237 2.179890 3.061232 14 C 1.540401 2.169437 2.164525 2.591061 3.321468 15 H 2.179887 2.400449 3.061209 3.008800 3.957253 16 H 2.178313 2.587902 2.388443 3.517226 4.105512 6 7 8 9 10 6 H 0.000000 7 C 3.442708 0.000000 8 H 4.299653 1.084169 0.000000 9 C 3.861569 1.337837 2.136327 0.000000 10 H 4.927397 2.136326 2.532796 1.084169 0.000000 11 C 2.169441 1.500902 2.215274 2.453852 3.470204 12 H 2.587846 2.162740 2.408121 3.361300 4.281791 13 H 2.400512 2.135045 2.824963 2.879637 3.879360 14 C 3.338969 2.453856 3.470207 1.500902 2.215271 15 H 3.485052 2.879647 3.879362 2.135038 2.824938 16 H 4.244373 3.361299 4.281790 2.162737 2.408116 11 12 13 14 15 11 C 0.000000 12 H 1.106151 0.000000 13 H 1.111246 1.771335 0.000000 14 C 2.817003 3.894204 3.016137 0.000000 15 H 3.016174 4.117089 2.791025 1.111247 0.000000 16 H 3.894197 4.948956 4.117056 1.106151 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174123 4.6014094 2.5921661 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -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 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877754 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871629 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871628 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156309 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 C 0.000000 0.000000 4.156308 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859088 0.000000 0.000000 0.000000 14 C 0.000000 4.254887 0.000000 0.000000 15 H 0.000000 0.000000 0.859088 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243538 2 H 0.122246 3 H 0.128371 4 C -0.243537 5 H 0.128372 6 H 0.122245 7 C -0.156309 8 H 0.134608 9 C -0.156308 10 H 0.134607 11 C -0.254887 12 H 0.128597 13 H 0.140912 14 C -0.254887 15 H 0.140912 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007078 4 C 0.007080 7 C -0.021702 9 C -0.021701 11 C 0.014622 14 C 0.014622 APT charges: 1 1 C -0.243538 2 H 0.122246 3 H 0.128371 4 C -0.243537 5 H 0.128372 6 H 0.122245 7 C -0.156309 8 H 0.134608 9 C -0.156308 10 H 0.134607 11 C -0.254887 12 H 0.128597 13 H 0.140912 14 C -0.254887 15 H 0.140912 16 H 0.128597 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007078 4 C 0.007080 7 C -0.021702 9 C -0.021701 11 C 0.014622 14 C 0.014622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0004 Z= 0.2494 Tot= 0.5167 N-N= 1.465307591409D+02 E-N=-2.511306134478D+02 KE=-2.116452882846D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.014 41.015 2.546 0.002 21.042 This type of calculation cannot be archived. ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 8 minutes 5.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 13:37:27 2017.