Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040581/Gau-50643.inp" -scrdir="/home/scan-user-1/run/10040581/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 50644. 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.469414.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92843 -0.62863 0. H -0.61221 -0.99809 0.97053 H -0.81633 0.44191 -0.10904 C -1.80786 -1.33485 -0.79474 H -2.39492 -0.81859 -1.55383 C -1.80532 -2.74598 -0.79478 H -2.39057 -3.26433 -1.55384 C -0.92321 -3.44907 -0.00016 H -0.60864 -3.0787 0.97057 H -0.80765 -4.51928 -0.1091 C 0.90906 -1.34507 -0.76397 H 0.74428 -0.79338 -1.68161 H 1.43551 -0.78772 0.00064 C 0.91134 -2.72682 -0.76351 H 1.43974 -3.28175 0.00156 H 0.74927 -3.27957 -1.68101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928433 -0.628627 0.000000 2 1 0 -0.612211 -0.998092 0.970531 3 1 0 -0.816329 0.441914 -0.109037 4 6 0 -1.807857 -1.334850 -0.794735 5 1 0 -2.394915 -0.818591 -1.553826 6 6 0 -1.805317 -2.745984 -0.794780 7 1 0 -2.390567 -3.264326 -1.553836 8 6 0 -0.923211 -3.449068 -0.000164 9 1 0 -0.608636 -3.078701 0.970566 10 1 0 -0.807648 -4.519283 -0.109095 11 6 0 0.909057 -1.345067 -0.763965 12 1 0 0.744280 -0.793384 -1.681605 13 1 0 1.435514 -0.787716 0.000637 14 6 0 0.911344 -2.726818 -0.763509 15 1 0 1.439742 -3.281752 0.001559 16 1 0 0.749271 -3.279569 -1.681014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.081903 1.811284 0.000000 4 C 1.379761 2.158504 2.147138 0.000000 5 H 2.145001 3.095583 2.483591 1.089669 0.000000 6 C 2.425655 2.755894 3.407497 1.411136 2.153746 7 H 3.391040 3.830247 4.278070 2.153756 2.445739 8 C 2.820446 2.654478 3.893972 2.425667 3.391045 9 H 2.654643 2.080612 3.688280 2.755982 3.830332 10 H 3.894059 3.688167 4.961205 3.407511 4.278059 11 C 2.115017 2.333050 2.568889 2.717107 3.437628 12 H 2.377585 2.985933 2.536618 2.755563 3.141896 13 H 2.369294 2.275551 2.568037 3.383996 4.133944 14 C 2.893118 2.883853 3.667976 3.054931 3.898369 15 H 3.556308 3.219398 4.355201 3.869291 4.815701 16 H 3.559212 3.753593 4.332626 3.332615 3.994809 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379802 2.145031 0.000000 9 H 2.158516 3.095536 1.085562 0.000000 10 H 2.147114 2.483511 1.081934 1.811229 0.000000 11 C 3.054725 3.898073 2.892649 2.884004 3.667639 12 H 3.331599 3.993638 3.558149 3.753274 4.331696 13 H 3.869171 4.815483 3.556175 3.219926 4.355274 14 C 2.716909 3.437462 2.114222 2.332633 2.568292 15 H 3.384023 4.134105 2.368870 2.275095 2.567974 16 H 2.756092 3.142450 2.377222 2.985822 2.536103 11 12 13 14 15 11 C 0.000000 12 H 1.083314 0.000000 13 H 1.082780 1.818729 0.000000 14 C 1.381753 2.146853 2.149137 0.000000 15 H 2.149047 3.083615 2.494040 1.082814 0.000000 16 H 2.146814 2.486190 3.083539 1.083336 1.818738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3993436 3.8661258 2.4556196 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470266219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860207669 A.U. after 16 cycles NFock= 15 Conv=0.27D-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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.66D-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 -0.95268 -0.92621 -0.80595 -0.75186 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03065 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 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 4.268504 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850790 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153843 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153971 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865352 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280347 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856151 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862543 0.000000 0.000000 0.000000 14 C 0.000000 4.280280 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856152 Mulliken charges: 1 1 C -0.268504 2 H 0.149210 3 H 0.134665 4 C -0.153843 5 H 0.137498 6 C -0.153971 7 H 0.137507 8 C -0.268378 9 H 0.149197 10 H 0.134648 11 C -0.280347 12 H 0.143849 13 H 0.137457 14 C -0.280280 15 H 0.137445 16 H 0.143848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015371 4 C -0.016345 6 C -0.016465 8 C 0.015467 11 C 0.000958 14 C 0.001013 APT charges: 1 1 C -0.268504 2 H 0.149210 3 H 0.134665 4 C -0.153843 5 H 0.137498 6 C -0.153971 7 H 0.137507 8 C -0.268378 9 H 0.149197 10 H 0.134648 11 C -0.280347 12 H 0.143849 13 H 0.137457 14 C -0.280280 15 H 0.137445 16 H 0.143848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015371 4 C -0.016345 6 C -0.016465 8 C 0.015467 11 C 0.000958 14 C 0.001013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5321 Y= 0.0004 Z= 0.1476 Tot= 0.5522 N-N= 1.440470266219D+02 E-N=-2.461440606657D+02 KE=-2.102707548588D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.494 -0.009 60.147 7.636 0.015 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 0.000044784 -0.000009964 -0.000011175 2 1 0.000000105 0.000004910 -0.000001222 3 1 -0.000010887 0.000007381 0.000007854 4 6 0.000004067 -0.000061333 -0.000017235 5 1 -0.000005016 -0.000000628 0.000004756 6 6 0.000008654 0.000065468 -0.000015464 7 1 -0.000002619 0.000000825 0.000002560 8 6 0.000010947 -0.000009764 0.000004081 9 1 0.000001610 0.000004781 0.000002147 10 1 -0.000000388 -0.000001468 0.000000252 11 6 -0.000051273 0.000047303 0.000020881 12 1 0.000004735 0.000003449 -0.000007257 13 1 0.000004368 -0.000006441 0.000004688 14 6 -0.000004824 -0.000043405 0.000008050 15 1 0.000010842 0.000003844 -0.000002192 16 1 -0.000015104 -0.000004960 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065468 RMS 0.000020066 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 -0.372829 1.414548 0.518529 2 1 0 -0.026007 1.036377 1.475545 3 1 0 -0.248636 2.483434 0.408415 4 6 0 -1.233350 0.709345 -0.278481 5 1 0 -1.816779 1.217115 -1.046509 6 6 0 -1.230790 -0.713480 -0.278526 7 1 0 -1.812442 -1.223316 -1.046522 8 6 0 -0.367606 -1.415613 0.518368 9 1 0 -0.022428 -1.036421 1.475578 10 1 0 -0.239936 -2.484127 0.408352 11 6 0 1.498118 0.686006 -0.256450 12 1 0 1.307142 1.247606 -1.163354 13 1 0 1.998135 1.253288 0.519003 14 6 0 1.500395 -0.681138 -0.255998 15 1 0 2.002383 -1.246093 0.519919 16 1 0 1.312112 -1.243907 -1.162762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085900 0.000000 3 H 1.081696 1.811713 0.000000 4 C 1.368587 2.154353 2.142167 0.000000 5 H 2.138530 3.098432 2.485848 1.089993 0.000000 6 C 2.428970 2.755044 3.414201 1.422828 2.158790 7 H 3.388244 3.828627 4.278122 2.158799 2.440435 8 C 2.830166 2.654267 3.902411 2.428977 3.388244 9 H 2.654425 2.072801 3.685021 2.755133 3.828712 10 H 3.902495 3.684917 4.967568 3.414217 4.278112 11 C 2.152164 2.333565 2.593056 2.731657 3.448885 12 H 2.383045 2.964066 2.533411 2.743505 3.126254 13 H 2.376442 2.249260 2.563877 3.372587 4.123796 14 C 2.915606 2.877151 3.676284 3.067134 3.902808 15 H 3.566602 3.199571 4.357624 3.864085 4.806983 16 H 3.568353 3.735092 4.335619 3.328141 3.982474 6 7 8 9 10 6 C 0.000000 7 H 1.089986 0.000000 8 C 1.368619 2.138553 0.000000 9 H 2.154370 3.098397 1.085903 0.000000 10 H 2.142145 2.485774 1.081723 1.811666 0.000000 11 C 3.066919 3.902504 2.915146 2.877280 3.675941 12 H 3.327142 3.981320 3.567310 3.734768 4.334690 13 H 3.863959 4.806758 3.566477 3.200074 4.357691 14 C 2.731469 3.448735 2.151400 2.333146 2.592466 15 H 3.372625 4.123972 2.376044 2.248801 2.563819 16 H 2.744007 3.126783 2.382673 2.963930 2.532863 11 12 13 14 15 11 C 0.000000 12 H 1.083670 0.000000 13 H 1.083121 1.818743 0.000000 14 C 1.367146 2.140256 2.142516 0.000000 15 H 2.142438 3.087929 2.499385 1.083150 0.000000 16 H 2.140225 2.491517 3.087870 1.083688 1.818762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3835612 3.8274841 2.4373871 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9259396025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= 1.082197 3.851916 0.971266 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) = 0.111884330520 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.43D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-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 -0.010052516 0.003780208 0.003813001 2 1 0.000497715 -0.000058536 -0.000621551 3 1 -0.000433210 0.000218788 0.000288138 4 6 0.000147493 0.002509260 0.000606912 5 1 0.000229693 -0.000163670 -0.000288853 6 6 0.000160503 -0.002504598 0.000609019 7 1 0.000231406 0.000164858 -0.000291198 8 6 -0.010083877 -0.003838020 0.003831017 9 1 0.000500024 0.000070347 -0.000618850 10 1 -0.000421660 -0.000214308 0.000280316 11 6 0.010404937 -0.002349305 -0.004143513 12 1 -0.000357498 0.000024834 0.000282899 13 1 -0.000452094 0.000013892 0.000063905 14 6 0.010453009 0.002391893 -0.004158047 15 1 -0.000445027 -0.000017977 0.000056819 16 1 -0.000378899 -0.000027666 0.000289986 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453009 RMS 0.003356053 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 = 0.000023836 at pt 19 Maximum DWI gradient std dev = 0.034196324 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 -0.389965 1.420593 0.524242 2 1 0 -0.015731 1.034442 1.467275 3 1 0 -0.258240 2.488229 0.414238 4 6 0 -1.232770 0.713958 -0.277118 5 1 0 -1.813056 1.214528 -1.052455 6 6 0 -1.230191 -0.718090 -0.277165 7 1 0 -1.808678 -1.220703 -1.052521 8 6 0 -0.384798 -1.421742 0.524126 9 1 0 -0.012170 -1.034362 1.467305 10 1 0 -0.249374 -2.488924 0.414100 11 6 0 1.515394 0.681030 -0.263306 12 1 0 1.300494 1.249705 -1.160181 13 1 0 1.991599 1.255279 0.521656 14 6 0 1.517740 -0.676087 -0.262889 15 1 0 1.995992 -1.248142 0.522447 16 1 0 1.305185 -1.246031 -1.159538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085575 0.000000 3 H 1.081342 1.811407 0.000000 4 C 1.360820 2.150999 2.139094 0.000000 5 H 2.133922 3.100297 2.488163 1.090160 0.000000 6 C 2.433556 2.754877 3.420995 1.432050 2.162364 7 H 3.387531 3.827493 4.279184 2.162367 2.435235 8 C 2.842339 2.656798 3.913562 2.433569 3.387543 9 H 2.656859 2.068807 3.684854 2.754905 3.827518 10 H 3.913594 3.684816 4.977161 3.421009 4.279187 11 C 2.190338 2.337553 2.621223 2.748396 3.462074 12 H 2.392517 2.946576 2.538186 2.735736 3.115612 13 H 2.387296 2.229875 2.567777 3.365654 4.117631 14 C 2.941935 2.875919 3.691274 3.081839 3.910504 15 H 3.579796 3.185893 4.365059 3.861870 4.801448 16 H 3.580438 3.720957 4.343474 3.325874 3.973569 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 C 1.360839 2.133931 0.000000 9 H 2.150995 3.100272 1.085589 0.000000 10 H 2.139089 2.488129 1.081352 1.811424 0.000000 11 C 3.081553 3.910103 2.941501 2.875941 3.690785 12 H 3.325101 3.972588 3.579626 3.720716 4.342556 13 H 3.861636 4.801106 3.579624 3.186189 4.364927 14 C 2.748289 3.461962 2.189759 2.337211 2.620569 15 H 3.365798 4.117862 2.387112 2.229613 2.567674 16 H 2.735953 3.115805 2.391996 2.946275 2.537277 11 12 13 14 15 11 C 0.000000 12 H 1.083493 0.000000 13 H 1.082911 1.818304 0.000000 14 C 1.357120 2.135650 2.137809 0.000000 15 H 2.137776 3.090985 2.503425 1.082924 0.000000 16 H 2.135646 2.495740 3.090975 1.083511 1.818322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3608020 3.7813455 2.4150045 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7316295747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000356 0.000001 -0.000113 Rot= 1.000000 -0.000001 0.000043 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) = 0.109553505460 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.78D-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=5.20D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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 -0.015306930 0.005851388 0.005779064 2 1 0.000633744 -0.000049727 -0.000722260 3 1 -0.000835581 0.000401801 0.000506486 4 6 0.000039815 0.003472494 0.000852105 5 1 0.000276151 -0.000217808 -0.000429402 6 6 0.000049804 -0.003474001 0.000850181 7 1 0.000276596 0.000219332 -0.000430665 8 6 -0.015316212 -0.005912039 0.005795024 9 1 0.000632833 0.000052253 -0.000722561 10 1 -0.000833247 -0.000404332 0.000506681 11 6 0.015997207 -0.003353173 -0.006350790 12 1 -0.000379728 0.000085259 0.000285857 13 1 -0.000434374 0.000087377 0.000080647 14 6 0.016012329 0.003414571 -0.006367358 15 1 -0.000430686 -0.000089527 0.000078837 16 1 -0.000381721 -0.000083868 0.000288155 ------------------------------------------------------------------- Cartesian Forces: Max 0.016012329 RMS 0.005107786 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 = 0.000017180 at pt 45 Maximum DWI gradient std dev = 0.020873901 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 -0.406924 1.427043 0.530470 2 1 0 -0.007872 1.033812 1.460004 3 1 0 -0.270544 2.493838 0.421329 4 6 0 -1.232750 0.717742 -0.276153 5 1 0 -1.810042 1.211963 -1.058043 6 6 0 -1.230160 -0.721876 -0.276201 7 1 0 -1.805662 -1.218123 -1.058124 8 6 0 -0.401762 -1.428258 0.530367 9 1 0 -0.004317 -1.033700 1.460038 10 1 0 -0.261653 -2.494574 0.421193 11 6 0 1.533104 0.677230 -0.270318 12 1 0 1.296470 1.251492 -1.157917 13 1 0 1.987757 1.257079 0.523019 14 6 0 1.535461 -0.672219 -0.269913 15 1 0 1.992186 -1.249955 0.523790 16 1 0 1.301145 -1.247820 -1.157273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085314 0.000000 3 H 1.081001 1.810944 0.000000 4 C 1.354893 2.148131 2.137016 0.000000 5 H 2.130345 3.101631 2.490341 1.090354 0.000000 6 C 2.438501 2.755147 3.427569 1.439620 2.165011 7 H 3.387772 3.826778 4.280656 2.165013 2.430090 8 C 2.855306 2.661046 3.925805 2.438510 3.387782 9 H 2.661098 2.067515 3.686911 2.755169 3.826797 10 H 3.925829 3.686875 4.988420 3.427579 4.280662 11 C 2.228719 2.344306 2.651713 2.766156 3.476071 12 H 2.404791 2.932951 2.548131 2.731181 3.108368 13 H 2.400717 2.215925 2.576788 3.361729 4.114009 14 C 2.969912 2.878373 3.709904 3.097584 3.919653 15 H 3.594731 3.176841 4.375664 3.861600 4.797934 16 H 3.594561 3.710729 4.354560 3.325723 3.967350 6 7 8 9 10 6 C 0.000000 7 H 1.090352 0.000000 8 C 1.354906 2.130351 0.000000 9 H 2.148128 3.101612 1.085324 0.000000 10 H 2.137013 2.490316 1.081009 1.810960 0.000000 11 C 3.097283 3.919229 2.969492 2.878380 3.709405 12 H 3.324976 3.966381 3.593794 3.710503 4.353659 13 H 3.861348 4.797569 3.594564 3.177110 4.375513 14 C 2.766075 3.475973 2.228201 2.343995 2.651080 15 H 3.361899 4.114257 2.400588 2.215705 2.576702 16 H 2.731375 3.108530 2.404283 2.932642 2.547212 11 12 13 14 15 11 C 0.000000 12 H 1.083331 0.000000 13 H 1.082736 1.817541 0.000000 14 C 1.349451 2.132213 2.134363 0.000000 15 H 2.134340 3.093444 2.507038 1.082747 0.000000 16 H 2.132208 2.499317 3.093434 1.083341 1.817557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3354411 3.7317409 2.3908323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4982270921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.106591757687 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=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-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=5.65D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.76D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-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 -0.017281926 0.006968044 0.006920305 2 1 0.000505770 0.000056796 -0.000664627 3 1 -0.001227716 0.000536948 0.000698275 4 6 -0.000418428 0.003232304 0.000642952 5 1 0.000229821 -0.000233767 -0.000447563 6 6 -0.000409568 -0.003234910 0.000641335 7 1 0.000229862 0.000235016 -0.000448771 8 6 -0.017286276 -0.007035782 0.006934591 9 1 0.000505699 -0.000054436 -0.000664570 10 1 -0.001225448 -0.000541243 0.000698500 11 6 0.018566244 -0.002811256 -0.007346997 12 1 -0.000179850 0.000094748 0.000200374 13 1 -0.000205775 0.000098604 -0.000001629 14 6 0.018582196 0.002882737 -0.007359252 15 1 -0.000202940 -0.000099390 -0.000003459 16 1 -0.000181665 -0.000094413 0.000200538 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582196 RMS 0.005835952 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 = 0.000010769 at pt 45 Maximum DWI gradient std dev = 0.011177024 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 -0.423621 1.433753 0.537064 2 1 0 -0.002724 1.034699 1.454079 3 1 0 -0.286060 2.500263 0.429821 4 6 0 -1.233215 0.720738 -0.275538 5 1 0 -1.807933 1.209480 -1.063045 6 6 0 -1.230617 -0.724874 -0.275588 7 1 0 -1.803553 -1.215627 -1.063139 8 6 0 -0.418462 -1.435033 0.536973 9 1 0 0.000831 -1.034562 1.454115 10 1 0 -0.277145 -2.501054 0.429689 11 6 0 1.551086 0.674526 -0.277415 12 1 0 1.295493 1.252996 -1.156762 13 1 0 1.987080 1.258608 0.522989 14 6 0 1.553458 -0.669446 -0.277021 15 1 0 1.991539 -1.251486 0.523741 16 1 0 1.300154 -1.249318 -1.156117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085041 0.000000 3 H 1.080679 1.810321 0.000000 4 C 1.350613 2.145752 2.135730 0.000000 5 H 2.127667 3.102457 2.492161 1.090567 0.000000 6 C 2.443628 2.756005 3.433846 1.445614 2.166819 7 H 3.388817 3.826662 4.282471 2.166821 2.425111 8 C 2.868791 2.667114 3.938981 2.443634 3.388825 9 H 2.667156 2.069265 3.691406 2.756020 3.826675 10 H 3.938997 3.691373 5.001326 3.433855 4.282479 11 C 2.266996 2.354172 2.684885 2.784685 3.490902 12 H 2.420138 2.923955 2.564026 2.730241 3.105145 13 H 2.417096 2.208254 2.591824 3.361138 4.113398 14 C 2.999170 2.884878 3.732360 3.114186 3.930285 15 H 3.611604 3.173209 4.389977 3.863619 4.796898 16 H 3.610697 3.705044 4.369283 3.327837 3.964158 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.350622 2.127669 0.000000 9 H 2.145750 3.102443 1.085049 0.000000 10 H 2.135730 2.492143 1.080686 1.810336 0.000000 11 C 3.113872 3.929841 2.998765 2.884869 3.731854 12 H 3.327111 3.963200 3.609970 3.704828 4.368399 13 H 3.863354 4.796514 3.611444 3.173454 4.389816 14 C 2.784627 3.490819 2.266534 2.353888 2.684275 15 H 3.361330 4.113661 2.417017 2.208069 2.591755 16 H 2.730416 3.105282 2.419645 2.923639 2.563102 11 12 13 14 15 11 C 0.000000 12 H 1.083146 0.000000 13 H 1.082539 1.816559 0.000000 14 C 1.343974 2.129853 2.132004 0.000000 15 H 2.131988 3.095319 2.510098 1.082546 0.000000 16 H 2.129850 2.502319 3.095313 1.083154 1.816574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080882 3.6792573 2.3651874 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2280966525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000052 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) = 0.103409823038 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.43D-09 Max=4.05D-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 -0.017519566 0.007254138 0.007292936 2 1 0.000294746 0.000181106 -0.000529233 3 1 -0.001539557 0.000613060 0.000828541 4 6 -0.000806087 0.002655055 0.000421145 5 1 0.000155497 -0.000227232 -0.000407661 6 6 -0.000799657 -0.002658741 0.000419793 7 1 0.000155354 0.000228182 -0.000408656 8 6 -0.017519794 -0.007322050 0.007305517 9 1 0.000294996 -0.000179695 -0.000529183 10 1 -0.001537554 -0.000618593 0.000828935 11 6 0.019249524 -0.002054660 -0.007589156 12 1 0.000076430 0.000087954 0.000088746 13 1 0.000076651 0.000093691 -0.000104894 14 6 0.019264447 0.002127951 -0.007599397 15 1 0.000079077 -0.000093354 -0.000106318 16 1 0.000075493 -0.000086812 0.000088884 ------------------------------------------------------------------- Cartesian Forces: Max 0.019264447 RMS 0.005979890 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 = 0.000006178 at pt 34 Maximum DWI gradient std dev = 0.007665741 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 = 1.04459 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440044 1.440501 0.543823 2 1 0 -0.000096 1.037015 1.449555 3 1 0 -0.304572 2.507279 0.439468 4 6 0 -1.234030 0.723098 -0.275143 5 1 0 -1.806649 1.207092 -1.067421 6 6 0 -1.231427 -0.727237 -0.275194 7 1 0 -1.802272 -1.213231 -1.067525 8 6 0 -0.434884 -1.441844 0.543743 9 1 0 0.003463 -1.036865 1.449592 10 1 0 -0.295635 -2.508136 0.439340 11 6 0 1.569186 0.672612 -0.284529 12 1 0 1.297388 1.254254 -1.156668 13 1 0 1.989398 1.259908 0.521672 14 6 0 1.571570 -0.667463 -0.284144 15 1 0 1.993883 -1.252776 0.522409 16 1 0 1.302042 -1.250562 -1.156023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084761 0.000000 3 H 1.080397 1.809601 0.000000 4 C 1.347511 2.143763 2.134915 0.000000 5 H 2.125604 3.102858 2.493479 1.090801 0.000000 6 C 2.448707 2.757448 3.439753 1.450338 2.167979 7 H 3.390339 3.827157 4.284428 2.167980 2.420326 8 C 2.882350 2.674748 3.952648 2.448711 3.390347 9 H 2.674782 2.073883 3.698134 2.757458 3.827166 10 H 3.952658 3.698104 5.015423 3.439760 4.284438 11 C 2.304957 2.366956 2.720504 2.803687 3.506401 12 H 2.438243 2.919427 2.585343 2.732635 3.105678 13 H 2.436246 2.206521 2.612468 3.363565 4.115578 14 C 3.029130 2.895011 3.757993 3.131315 3.942060 15 H 3.630179 3.174696 4.407697 3.867763 4.798182 16 H 3.628520 3.703728 4.387273 3.332108 3.963820 6 7 8 9 10 6 C 0.000000 7 H 1.090799 0.000000 8 C 1.347517 2.125606 0.000000 9 H 2.143761 3.102848 1.084767 0.000000 10 H 2.134916 2.493467 1.080402 1.809615 0.000000 11 C 3.130990 3.941600 3.028738 2.894992 3.757487 12 H 3.331398 3.962868 3.627824 3.703520 4.386405 13 H 3.867487 4.797783 3.630027 3.174924 4.407530 14 C 2.803648 3.506331 2.304543 2.366697 2.719920 15 H 3.363776 4.115853 2.436208 2.206367 2.612418 16 H 2.732800 3.105799 2.437766 2.919110 2.584425 11 12 13 14 15 11 C 0.000000 12 H 1.082962 0.000000 13 H 1.082338 1.815416 0.000000 14 C 1.340077 2.128255 2.130418 0.000000 15 H 2.130408 3.096709 2.512689 1.082344 0.000000 16 H 2.128254 2.504820 3.096705 1.082969 1.815429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2799341 3.6249839 2.3386653 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9312746381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000025 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) = 0.100229659688 A.U. after 13 cycles NFock= 12 Conv=0.32D-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=7.85D-06 Max=8.28D-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=2.00D-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 -0.016871377 0.007012603 0.007165435 2 1 0.000088445 0.000288889 -0.000378695 3 1 -0.001751732 0.000636037 0.000896219 4 6 -0.001062305 0.002057910 0.000274467 5 1 0.000082956 -0.000211197 -0.000345622 6 6 -0.001058055 -0.002062267 0.000273477 7 1 0.000082706 0.000211842 -0.000346424 8 6 -0.016869021 -0.007077388 0.007176198 9 1 0.000088970 -0.000288356 -0.000378586 10 1 -0.001749960 -0.000642404 0.000896672 11 6 0.018863897 -0.001414053 -0.007401543 12 1 0.000308185 0.000075263 -0.000014024 13 1 0.000330052 0.000082602 -0.000196323 14 6 0.018877341 0.001485301 -0.007409836 15 1 0.000332156 -0.000081309 -0.000197464 16 1 0.000307742 -0.000073474 -0.000013951 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877341 RMS 0.005806200 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= -0.0001581459 Current lowest Hessian eigenvalue = 0.0000211859 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003513 at pt 34 Maximum DWI gradient std dev = 0.005497305 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 = 1.30580 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456205 1.447133 0.550609 2 1 0 0.000340 1.040593 1.446360 3 1 0 -0.325720 2.514653 0.449985 4 6 0 -1.235103 0.724957 -0.274867 5 1 0 -1.806080 1.204794 -1.071193 6 6 0 -1.232496 -0.729101 -0.274918 7 1 0 -1.801706 -1.210928 -1.071306 8 6 0 -0.451042 -1.448538 0.550539 9 1 0 0.003906 -1.040439 1.446400 10 1 0 -0.316764 -2.515587 0.449863 11 6 0 1.587310 0.671247 -0.291614 12 1 0 1.301817 1.255305 -1.157525 13 1 0 1.994389 1.261020 0.519242 14 6 0 1.589705 -0.666030 -0.291236 15 1 0 1.998898 -1.253868 0.519967 16 1 0 1.306467 -1.251591 -1.156879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084471 0.000000 3 H 1.080163 1.808848 0.000000 4 C 1.345225 2.142094 2.134338 0.000000 5 H 2.123943 3.102932 2.494229 1.091052 0.000000 6 C 2.453592 2.759438 3.445239 1.454060 2.168641 7 H 3.392089 3.828232 4.286352 2.168641 2.415726 8 C 2.895675 2.683656 3.966447 2.453595 3.392097 9 H 2.683683 2.081034 3.706774 2.759443 3.828237 10 H 3.966452 3.706747 5.030248 3.445244 4.286363 11 C 2.342497 2.382319 2.758224 2.822973 3.522430 12 H 2.458690 2.918931 2.611306 2.737940 3.109506 13 H 2.457851 2.210061 2.638049 3.368619 4.120220 14 C 3.059396 2.908244 3.786160 3.148754 3.954702 15 H 3.650188 3.180721 4.428374 3.873793 4.801527 16 H 3.647689 3.706336 4.408020 3.338303 3.965995 6 7 8 9 10 6 C 0.000000 7 H 1.091050 0.000000 8 C 1.345229 2.123944 0.000000 9 H 2.142092 3.102926 1.084476 0.000000 10 H 2.134340 2.494222 1.080166 1.808861 0.000000 11 C 3.148421 3.954229 3.059017 2.908217 3.785656 12 H 3.337604 3.965046 3.647021 3.706135 4.407168 13 H 3.873508 4.801116 3.650044 3.180937 4.428206 14 C 2.822953 3.522370 2.342126 2.382083 2.757665 15 H 3.368847 4.120508 2.457851 2.209937 2.638018 16 H 2.738099 3.109617 2.458232 2.918615 2.610400 11 12 13 14 15 11 C 0.000000 12 H 1.082789 0.000000 13 H 1.082143 1.814176 0.000000 14 C 1.337279 2.127173 2.129358 0.000000 15 H 2.129351 3.097717 2.514892 1.082147 0.000000 16 H 2.127172 2.506901 3.097714 1.082794 1.814188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2518460 3.5697460 2.3117041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6163317540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 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) = 0.971690044112E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-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=6.89D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015796750 0.006478199 0.006750664 2 1 -0.000077443 0.000366488 -0.000243281 3 1 -0.001864834 0.000617942 0.000910010 4 6 -0.001208336 0.001549739 0.000203729 5 1 0.000023748 -0.000192017 -0.000281404 6 6 -0.001205756 -0.001554444 0.000203124 7 1 0.000023436 0.000192396 -0.000282029 8 6 -0.015792866 -0.006538296 0.006759648 9 1 -0.000076721 -0.000366658 -0.000243112 10 1 -0.001863307 -0.000624755 0.000910465 11 6 0.017906102 -0.000953165 -0.006983019 12 1 0.000483146 0.000061795 -0.000094609 13 1 0.000523578 0.000070386 -0.000262545 14 6 0.017917600 0.001020316 -0.006989605 15 1 0.000525402 -0.000068389 -0.000263462 16 1 0.000483001 -0.000059537 -0.000094573 ------------------------------------------------------------------- Cartesian Forces: Max 0.017917600 RMS 0.005468059 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 = 0.000001979 at pt 34 Maximum DWI gradient std dev = 0.004121990 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56703 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472129 1.453553 0.557339 2 1 0 -0.001051 1.045226 1.444351 3 1 0 -0.349064 2.522170 0.461088 4 6 0 -1.236378 0.726425 -0.274640 5 1 0 -1.806106 1.202576 -1.074426 6 6 0 -1.233769 -0.730573 -0.274692 7 1 0 -1.801737 -1.208706 -1.074547 8 6 0 -0.466961 -1.455019 0.557278 9 1 0 0.002524 -1.045076 1.444393 10 1 0 -0.340090 -2.523189 0.460971 11 6 0 1.605415 0.670256 -0.298644 12 1 0 1.308372 1.256186 -1.159191 13 1 0 2.001678 1.261977 0.515898 14 6 0 1.607821 -0.664972 -0.298272 15 1 0 2.006207 -1.254797 0.516612 16 1 0 1.313022 -1.252443 -1.158546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.079978 1.808116 0.000000 4 C 1.343496 2.140699 2.133852 0.000000 5 H 2.122533 3.102777 2.494415 1.091315 0.000000 6 C 2.458206 2.761913 3.450278 1.457001 2.168920 7 H 3.393896 3.829820 4.288109 2.168920 2.411286 8 C 2.908576 2.693546 3.980099 2.458208 3.393903 9 H 2.693568 2.090305 3.716954 2.761914 3.829822 10 H 3.980100 3.716929 5.045367 3.450282 4.288120 11 C 2.379590 2.399868 2.797636 2.842449 3.538881 12 H 2.481051 2.921904 2.641044 2.745693 3.116093 13 H 2.481559 2.218091 2.667785 3.375910 4.126970 14 C 3.089726 2.924035 3.816268 3.166387 3.968003 15 H 3.671371 3.190594 4.451501 3.881453 4.806643 16 H 3.667893 3.712296 4.430965 3.346139 3.970284 6 7 8 9 10 6 C 0.000000 7 H 1.091314 0.000000 8 C 1.343499 2.122533 0.000000 9 H 2.140698 3.102772 1.084179 0.000000 10 H 2.133854 2.494412 1.079981 1.808126 0.000000 11 C 3.166048 3.967519 3.089359 2.924004 3.815769 12 H 3.345449 3.969337 3.667248 3.712102 4.430127 13 H 3.881160 4.806220 3.671234 3.190801 4.451334 14 C 2.842444 3.538832 2.379256 2.399654 2.797101 15 H 3.376154 4.127269 2.481593 2.217996 2.667775 16 H 2.745849 3.116198 2.480611 2.921592 2.640153 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 H 1.081959 1.812907 0.000000 14 C 1.335230 2.126429 2.128645 0.000000 15 H 2.128640 3.098439 2.516778 1.081962 0.000000 16 H 2.126428 2.508633 3.098438 1.082636 1.812916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2244030 3.5141187 2.2845994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2899320128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.942900483874E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=2.92D-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=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-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 -0.014537146 0.005810329 0.006195464 2 1 -0.000196657 0.000412309 -0.000133941 3 1 -0.001891075 0.000571643 0.000882797 4 6 -0.001283919 0.001148101 0.000184200 5 1 -0.000019722 -0.000172535 -0.000224263 6 6 -0.001282524 -0.001152946 0.000183946 7 1 -0.000020066 0.000172703 -0.000224734 8 6 -0.014532464 -0.005865133 0.006202816 9 1 -0.000195805 -0.000412980 -0.000133725 10 1 -0.001889799 -0.000578577 0.000883218 11 6 0.016667459 -0.000639665 -0.006451704 12 1 0.000597352 0.000049417 -0.000150784 13 1 0.000654276 0.000058738 -0.000302476 14 6 0.016676879 0.000701757 -0.006456835 15 1 0.000655842 -0.000056281 -0.000303209 16 1 0.000597369 -0.000046880 -0.000150770 ------------------------------------------------------------------- Cartesian Forces: Max 0.016676879 RMS 0.005052810 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 = 0.000001077 at pt 34 Maximum DWI gradient std dev = 0.003254468 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82829 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487846 1.459708 0.563969 2 1 0 -0.003943 1.050702 1.443365 3 1 0 -0.374140 2.529645 0.472525 4 6 0 -1.237832 0.727587 -0.274414 5 1 0 -1.806615 1.200425 -1.077204 6 6 0 -1.235222 -0.731741 -0.274466 7 1 0 -1.802251 -1.206554 -1.077330 8 6 0 -0.482672 -1.461232 0.563916 9 1 0 -0.000356 -1.050562 1.443410 10 1 0 -0.365150 -2.530754 0.472413 11 6 0 1.623496 0.669523 -0.305606 12 1 0 1.316664 1.256925 -1.161528 13 1 0 2.010911 1.262804 0.511825 14 6 0 1.625910 -0.664172 -0.305240 15 1 0 2.015460 -1.255589 0.512530 16 1 0 1.321316 -1.253148 -1.160883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 H 1.079841 1.807442 0.000000 4 C 1.342150 2.139544 2.133376 0.000000 5 H 2.121281 3.102469 2.494087 1.091587 0.000000 6 C 2.462517 2.764795 3.454865 1.459330 2.168903 7 H 3.395655 3.831842 4.289607 2.168904 2.406983 8 C 2.920944 2.704150 3.993398 2.462517 3.395662 9 H 2.704166 2.101267 3.728299 2.764793 3.831842 10 H 3.993397 3.728276 5.060406 3.454867 4.289619 11 C 2.416260 2.419246 2.838325 2.862087 3.555683 12 H 2.504939 2.927797 2.673717 2.755471 3.124929 13 H 2.507045 2.229886 2.700907 3.385109 4.135507 14 C 3.119992 2.941909 3.847802 3.184174 3.981819 15 H 3.693511 3.203657 4.476582 3.890524 4.813265 16 H 3.688870 3.721040 4.455571 3.355350 3.976302 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 C 1.342152 2.121282 0.000000 9 H 2.139542 3.102465 1.083878 0.000000 10 H 2.133378 2.494087 1.079843 1.807451 0.000000 11 C 3.183830 3.981326 3.119637 2.941878 3.847311 12 H 3.354667 3.975355 3.688245 3.720853 4.454748 13 H 3.890224 4.812831 3.693379 3.203859 4.476416 14 C 2.862095 3.555642 2.415959 2.419053 2.837815 15 H 3.385367 4.135816 2.507109 2.229818 2.700918 16 H 2.755627 3.125031 2.504516 2.927490 2.672845 11 12 13 14 15 11 C 0.000000 12 H 1.082492 0.000000 13 H 1.081788 1.811663 0.000000 14 C 1.333697 2.125906 2.128158 0.000000 15 H 2.128154 3.098954 2.518397 1.081790 0.000000 16 H 2.125906 2.510078 3.098953 1.082495 1.811671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1979576 3.4584645 2.2575313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9568300643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000445 -0.000001 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916240785164E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=5.68D-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=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-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 -0.013220986 0.005104575 0.005588709 2 1 -0.000275564 0.000430188 -0.000051169 3 1 -0.001847284 0.000508478 0.000827417 4 6 -0.001320637 0.000841829 0.000193310 5 1 -0.000048936 -0.000153816 -0.000177227 6 6 -0.001320034 -0.000846710 0.000193345 7 1 -0.000049290 0.000153826 -0.000177569 8 6 -0.013216017 -0.005154011 0.005594626 9 1 -0.000274638 -0.000431190 -0.000050929 10 1 -0.001846256 -0.000515239 0.000827788 11 6 0.015314995 -0.000429566 -0.005876153 12 1 0.000659339 0.000038694 -0.000185338 13 1 0.000731053 0.000048086 -0.000320412 14 6 0.015322452 0.000486270 -0.005880072 15 1 0.000732375 -0.000045370 -0.000320993 16 1 0.000659428 -0.000036043 -0.000185332 ------------------------------------------------------------------- Cartesian Forces: Max 0.015322452 RMS 0.004609840 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 = 0.000000532 at pt 34 Maximum DWI gradient std dev = 0.002728394 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 = 2.08956 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503385 1.465568 0.570480 2 1 0 -0.008082 1.056817 1.443251 3 1 0 -0.400497 2.536923 0.484083 4 6 0 -1.239465 0.728508 -0.274159 5 1 0 -1.807509 1.198331 -1.079614 6 6 0 -1.236854 -0.732668 -0.274211 7 1 0 -1.803149 -1.204461 -1.079745 8 6 0 -0.498206 -1.467150 0.570432 9 1 0 -0.004481 -1.056692 1.443301 10 1 0 -0.391492 -2.538128 0.483976 11 6 0 1.641567 0.668970 -0.312499 12 1 0 1.326362 1.257547 -1.164408 13 1 0 2.021797 1.263517 0.507178 14 6 0 1.643989 -0.663552 -0.312137 15 1 0 2.026363 -1.256261 0.507875 16 1 0 1.331015 -1.253731 -1.163762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079747 1.806850 0.000000 4 C 1.341076 2.138595 2.132877 0.000000 5 H 2.120133 3.102066 2.493323 1.091863 0.000000 6 C 2.466519 2.767998 3.459007 1.461178 2.168658 7 H 3.397305 3.834208 4.290798 2.168658 2.402797 8 C 2.932723 2.715225 4.006196 2.466519 3.397311 9 H 2.715238 2.113512 3.740454 2.767995 3.834207 10 H 4.006193 3.740433 5.075059 3.459009 4.290810 11 C 2.452557 2.440169 2.879898 2.881903 3.572788 12 H 2.530036 2.936140 2.708573 2.766929 3.135577 13 H 2.534043 2.244853 2.736714 3.395962 4.145569 14 C 3.150139 2.961485 3.880326 3.202122 3.996057 15 H 3.716436 3.219352 4.503161 3.900836 4.821175 16 H 3.710418 3.732068 4.481360 3.365714 3.983720 6 7 8 9 10 6 C 0.000000 7 H 1.091862 0.000000 8 C 1.341078 2.120134 0.000000 9 H 2.138593 3.102064 1.083577 0.000000 10 H 2.132879 2.493324 1.079748 1.806857 0.000000 11 C 3.201775 3.995558 3.149795 2.961455 3.879843 12 H 3.365038 3.982774 3.709810 3.731888 4.480551 13 H 3.900530 4.820732 3.716310 3.219550 4.503000 14 C 2.881922 3.572754 2.452284 2.439995 2.879412 15 H 3.396233 4.145888 2.534134 2.244811 2.736746 16 H 2.767085 3.135677 2.529629 2.935839 2.707719 11 12 13 14 15 11 C 0.000000 12 H 1.082370 0.000000 13 H 1.081634 1.810488 0.000000 14 C 1.332525 2.125529 2.127818 0.000000 15 H 2.127816 3.099317 2.519783 1.081635 0.000000 16 H 2.125529 2.511282 3.099316 1.082373 1.810494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1727136 3.4029921 2.2305998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6202597122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.891843552209E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-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=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-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 -0.011916834 0.004413165 0.004979971 2 1 -0.000323991 0.000425678 0.000009041 3 1 -0.001750848 0.000437425 0.000754715 4 6 -0.001338625 0.000613132 0.000215729 5 1 -0.000066651 -0.000136139 -0.000140233 6 6 -0.001338524 -0.000617999 0.000215975 7 1 -0.000067005 0.000136041 -0.000140471 8 6 -0.011911923 -0.004457397 0.004984685 9 1 -0.000323040 -0.000426885 0.000009280 10 1 -0.001750052 -0.000443822 0.000755032 11 6 0.013943102 -0.000288393 -0.005295539 12 1 0.000681175 0.000029724 -0.000202686 13 1 0.000765999 0.000038547 -0.000321949 14 6 0.013948843 0.000339724 -0.005298468 15 1 0.000767092 -0.000035723 -0.000322401 16 1 0.000681280 -0.000027077 -0.000202681 ------------------------------------------------------------------- Cartesian Forces: Max 0.013948843 RMS 0.004166679 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002443104 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 = 2.35084 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518773 1.471116 0.576863 2 1 0 -0.013296 1.063381 1.443891 3 1 0 -0.427701 2.543883 0.495585 4 6 0 -1.241296 0.729240 -0.273854 5 1 0 -1.808706 1.196292 -1.081740 6 6 0 -1.238685 -0.733406 -0.273905 7 1 0 -1.804352 -1.202424 -1.081873 8 6 0 -0.513587 -1.472756 0.576821 9 1 0 -0.009681 -1.063276 1.443944 10 1 0 -0.418683 -2.545187 0.495483 11 6 0 1.659657 0.668546 -0.319323 12 1 0 1.337197 1.258069 -1.167722 13 1 0 2.034108 1.264127 0.502079 14 6 0 1.662086 -0.663062 -0.318965 15 1 0 2.038690 -1.256825 0.502769 16 1 0 1.341851 -1.254212 -1.167076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083279 0.000000 3 H 1.079689 1.806350 0.000000 4 C 1.340201 2.137822 2.132347 0.000000 5 H 2.119060 3.101608 2.492214 1.092141 0.000000 6 C 2.470222 2.771434 3.462721 1.462648 2.168237 7 H 3.398814 3.836827 4.291662 2.168237 2.398720 8 C 2.943877 2.726553 4.018378 2.470221 3.398819 9 H 2.726564 2.126660 3.753095 2.771429 3.836824 10 H 4.018374 3.753076 5.089078 3.462722 4.291673 11 C 2.488539 2.462436 2.921991 2.901944 3.590172 12 H 2.556089 2.946567 2.744955 2.779800 3.147684 13 H 2.562351 2.262559 2.774586 3.408291 4.156958 14 C 3.180152 2.982477 3.913463 3.220274 4.010663 15 H 3.740023 3.237239 4.530842 3.912277 4.830208 16 H 3.732380 3.744972 4.507914 3.377066 3.992275 6 7 8 9 10 6 C 0.000000 7 H 1.092140 0.000000 8 C 1.340202 2.119061 0.000000 9 H 2.137820 3.101606 1.083281 0.000000 10 H 2.132349 2.492217 1.079690 1.806356 0.000000 11 C 3.219925 4.010158 3.179818 2.982450 3.912990 12 H 3.376396 3.991331 3.731787 3.744799 4.507119 13 H 3.911964 4.829757 3.739902 3.237435 4.530684 14 C 2.901973 3.590144 2.488291 2.462280 2.921527 15 H 3.408575 4.157286 2.562466 2.262542 2.774638 16 H 2.779957 3.147783 2.555698 2.946272 2.744122 11 12 13 14 15 11 C 0.000000 12 H 1.082265 0.000000 13 H 1.081495 1.809408 0.000000 14 C 1.331610 2.125249 2.127573 0.000000 15 H 2.127571 3.099569 2.520956 1.081496 0.000000 16 H 2.125249 2.512285 3.099569 1.082267 1.809413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487882 3.3478065 2.2038537 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2823522206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.869730950169E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-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 -0.010660966 0.003761826 0.004395354 2 1 -0.000351003 0.000404392 0.000051738 3 1 -0.001617645 0.000365156 0.000673039 4 6 -0.001349191 0.000444780 0.000242028 5 1 -0.000075689 -0.000119485 -0.000111925 6 6 -0.001349383 -0.000449639 0.000242428 7 1 -0.000076030 0.000119318 -0.000112079 8 6 -0.010656381 -0.003801123 0.004399046 9 1 -0.000350061 -0.000405705 0.000051977 10 1 -0.001617061 -0.000371061 0.000673298 11 6 0.012604400 -0.000192709 -0.004731829 12 1 0.000674306 0.000022417 -0.000207165 13 1 0.000770354 0.000030195 -0.000312224 14 6 0.012608713 0.000238869 -0.004733964 15 1 0.000771239 -0.000027371 -0.000312568 16 1 0.000674398 -0.000019859 -0.000207156 ------------------------------------------------------------------- Cartesian Forces: Max 0.012608713 RMS 0.003738382 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 = 0.002327187 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 = 2.61212 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534030 1.476339 0.583118 2 1 0 -0.019487 1.070217 1.445198 3 1 0 -0.455348 2.550429 0.506889 4 6 0 -1.243354 0.729821 -0.273483 5 1 0 -1.810140 1.194308 -1.083655 6 6 0 -1.240744 -0.733995 -0.273534 7 1 0 -1.805792 -1.200444 -1.083791 8 6 0 -0.528838 -1.478035 0.583081 9 1 0 -0.015856 -1.070135 1.445255 10 1 0 -0.446319 -2.551833 0.506791 11 6 0 1.677800 0.668217 -0.326083 12 1 0 1.348964 1.258508 -1.171379 13 1 0 2.047678 1.264641 0.496617 14 6 0 1.680234 -0.662666 -0.325727 15 1 0 2.052274 -1.257290 0.497302 16 1 0 1.353620 -1.254607 -1.170733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082993 0.000000 3 H 1.079662 1.805942 0.000000 4 C 1.339475 2.137191 2.131794 0.000000 5 H 2.118048 3.101118 2.490854 1.092416 0.000000 6 C 2.473636 2.775012 3.466027 1.463819 2.167686 7 H 3.400166 3.839606 4.292203 2.167686 2.394757 8 C 2.954379 2.737932 4.029854 2.473634 3.400171 9 H 2.737940 2.140355 3.765922 2.775006 3.839602 10 H 4.029850 3.765905 5.102270 3.466028 4.292214 11 C 2.524262 2.485925 2.964267 2.922277 3.607826 12 H 2.582901 2.958816 2.782298 2.793893 3.160973 13 H 2.591817 2.282713 2.813983 3.421985 4.169529 14 C 3.210032 3.004681 3.946890 3.238691 4.025608 15 H 3.764181 3.256991 4.559274 3.924779 4.840248 16 H 3.754634 3.759431 4.534873 3.389290 4.001768 6 7 8 9 10 6 C 0.000000 7 H 1.092415 0.000000 8 C 1.339476 2.118049 0.000000 9 H 2.137189 3.101117 1.082994 0.000000 10 H 2.131796 2.490857 1.079663 1.805947 0.000000 11 C 3.238342 4.025100 3.209708 3.004659 3.946426 12 H 3.388625 4.000825 3.754056 3.759267 4.534093 13 H 3.924462 4.839790 3.764064 3.257187 4.559123 14 C 2.922315 3.607803 2.524035 2.485785 2.963826 15 H 3.422279 4.169864 2.591954 2.282719 2.814054 16 H 2.794052 3.161072 2.582524 2.958528 2.781485 11 12 13 14 15 11 C 0.000000 12 H 1.082175 0.000000 13 H 1.081372 1.808439 0.000000 14 C 1.330886 2.125036 2.127387 0.000000 15 H 2.127386 3.099739 2.521935 1.081373 0.000000 16 H 2.125037 2.513120 3.099739 1.082177 1.808443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262539 3.2929478 2.1773122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9444922326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.849855168607E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.70D-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=1.58D-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 -0.009472183 0.003161479 0.003847770 2 1 -0.000363445 0.000371234 0.000081508 3 1 -0.001461325 0.000296313 0.000588460 4 6 -0.001357604 0.000322120 0.000266656 5 1 -0.000078595 -0.000103738 -0.000090637 6 6 -0.001357974 -0.000326948 0.000267118 7 1 -0.000078919 0.000103535 -0.000090731 8 6 -0.009468057 -0.003196222 0.003850681 9 1 -0.000362560 -0.000372601 0.000081707 10 1 -0.001460922 -0.000301626 0.000588676 11 6 0.011327635 -0.000127283 -0.004196951 12 1 0.000648016 0.000016618 -0.000202485 13 1 0.000753176 0.000023077 -0.000295294 14 6 0.011330800 0.000168570 -0.004198462 15 1 0.000753873 -0.000020327 -0.000295549 16 1 0.000648084 -0.000014200 -0.000202466 ------------------------------------------------------------------- Cartesian Forces: Max 0.011330800 RMS 0.003332972 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 = 0.002320787 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87341 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549169 1.481220 0.589245 2 1 0 -0.026611 1.077153 1.447118 3 1 0 -0.483055 2.556486 0.517871 4 6 0 -1.245682 0.730284 -0.273037 5 1 0 -1.811760 1.192390 -1.085425 6 6 0 -1.243072 -0.734466 -0.273087 7 1 0 -1.807419 -1.198530 -1.085563 8 6 0 -0.543970 -1.482971 0.589213 9 1 0 -0.022963 -1.077099 1.447179 10 1 0 -0.474016 -2.557991 0.517777 11 6 0 1.696032 0.667960 -0.332780 12 1 0 1.361506 1.258879 -1.175302 13 1 0 2.062388 1.265067 0.490860 14 6 0 1.698470 -0.662342 -0.332426 15 1 0 2.066996 -1.257662 0.491540 16 1 0 1.366163 -1.254931 -1.174655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082720 0.000000 3 H 1.079658 1.805621 0.000000 4 C 1.338867 2.136676 2.131232 0.000000 5 H 2.117092 3.100615 2.489332 1.092685 0.000000 6 C 2.476768 2.778641 3.468948 1.464752 2.167042 7 H 3.401358 3.842458 4.292445 2.167042 2.390924 8 C 2.964196 2.749163 4.040546 2.476767 3.401362 9 H 2.749170 2.154255 3.778655 2.778635 3.842454 10 H 4.040541 3.778639 5.114484 3.468949 4.292455 11 C 2.559775 2.510573 3.006419 2.942980 3.625756 12 H 2.610314 2.972707 2.820111 2.809079 3.175236 13 H 2.622333 2.305138 2.854430 3.436984 4.183178 14 C 3.239786 3.027958 3.980315 3.257448 4.040886 15 H 3.788844 3.278366 4.588156 3.938317 4.851219 16 H 3.777084 3.775200 4.561924 3.402313 4.012049 6 7 8 9 10 6 C 0.000000 7 H 1.092685 0.000000 8 C 1.338868 2.117094 0.000000 9 H 2.136675 3.100614 1.082721 0.000000 10 H 2.131234 2.489336 1.079659 1.805624 0.000000 11 C 3.257099 4.040375 3.239472 3.027940 3.979863 12 H 3.401653 4.011109 3.776519 3.775043 4.561157 13 H 3.937996 4.850755 3.788731 3.278562 4.588010 14 C 2.943025 3.625737 2.559568 2.510448 3.005998 15 H 3.437287 4.183520 2.622489 2.305163 2.854520 16 H 2.809238 3.175333 2.609951 2.972425 2.819317 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081266 1.807586 0.000000 14 C 1.330304 2.124871 2.127238 0.000000 15 H 2.127237 3.099848 2.522733 1.081266 0.000000 16 H 2.124871 2.513814 3.099848 1.082100 1.807590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051660 3.2384182 2.1509797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6075907120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.832123156785E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-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 -0.008359853 0.002615642 0.003343155 2 1 -0.000365879 0.000330296 0.000101776 3 1 -0.001293199 0.000233850 0.000505318 4 6 -0.001365424 0.000233324 0.000286261 5 1 -0.000077395 -0.000088813 -0.000074700 6 6 -0.001365877 -0.000238149 0.000286753 7 1 -0.000077695 0.000088596 -0.000074748 8 6 -0.008356314 -0.002646165 0.003345418 9 1 -0.000365074 -0.000331672 0.000101944 10 1 -0.001292949 -0.000238537 0.000505494 11 6 0.010127823 -0.000082282 -0.003697063 12 1 0.000609307 0.000012117 -0.000191567 13 1 0.000721276 0.000017191 -0.000274115 14 6 0.010130090 0.000119040 -0.003698088 15 1 0.000721814 -0.000014567 -0.000274297 16 1 0.000609348 -0.000009872 -0.000191540 ------------------------------------------------------------------- Cartesian Forces: Max 0.010130090 RMS 0.002954552 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 = 0.002372459 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13469 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564192 1.485736 0.595245 2 1 0 -0.034661 1.084023 1.449618 3 1 0 -0.510462 2.561997 0.528432 4 6 0 -1.248328 0.730652 -0.272507 5 1 0 -1.813531 1.190551 -1.087105 6 6 0 -1.245719 -0.734843 -0.272557 7 1 0 -1.809196 -1.196696 -1.087243 8 6 0 -0.558987 -1.487542 0.595217 9 1 0 -0.030995 -1.083999 1.449681 10 1 0 -0.501416 -2.563602 0.528341 11 6 0 1.714389 0.667757 -0.339417 12 1 0 1.374705 1.259193 -1.179425 13 1 0 2.078151 1.265412 0.484855 14 6 0 1.716831 -0.662073 -0.339064 15 1 0 2.082770 -1.257950 0.485532 16 1 0 1.379363 -1.255197 -1.178777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805375 0.000000 4 C 1.338353 2.136252 2.130675 0.000000 5 H 2.116195 3.100111 2.487732 1.092946 0.000000 6 C 2.479622 2.782233 3.471504 1.465496 2.166342 7 H 3.402388 3.845298 4.292423 2.166342 2.387251 8 C 2.973283 2.760048 4.050381 2.479621 3.402391 9 H 2.760054 2.168025 3.791026 2.782227 3.845295 10 H 4.050377 3.791013 5.125607 3.471504 4.292432 11 C 2.595114 2.536355 3.048159 2.964140 3.643978 12 H 2.638200 2.988120 2.857959 2.825271 3.190311 13 H 2.653809 2.329730 2.895505 3.453263 4.197839 14 C 3.269416 3.052206 4.013479 3.276626 4.056505 15 H 3.813956 3.301183 4.617217 3.952894 4.863075 16 H 3.799641 3.792080 4.588787 3.416091 4.023016 6 7 8 9 10 6 C 0.000000 7 H 1.092945 0.000000 8 C 1.338353 2.116196 0.000000 9 H 2.136251 3.100110 1.082465 0.000000 10 H 2.130677 2.487736 1.079671 1.805377 0.000000 11 C 3.276278 4.055993 3.269112 3.052194 4.013038 12 H 3.415437 4.022078 3.799088 3.791931 4.588034 13 H 3.952569 4.862606 3.813848 3.301382 4.617078 14 C 2.964190 3.643962 2.594924 2.536243 3.047757 15 H 3.453575 4.198186 2.653982 2.329774 2.895613 16 H 2.825431 3.190409 2.637847 2.987844 2.857185 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 H 1.081175 1.806849 0.000000 14 C 1.329832 2.124739 2.127110 0.000000 15 H 2.127109 3.099910 2.523367 1.081175 0.000000 16 H 2.124740 2.514394 3.099911 1.082034 1.806851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855788 3.1842021 2.1248548 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2722909529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 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) = 0.816412436398E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007328410 0.002124555 0.002883721 2 1 -0.000361046 0.000284929 0.000114866 3 1 -0.001122452 0.000179450 0.000426693 4 6 -0.001371763 0.000169191 0.000298860 5 1 -0.000073747 -0.000074677 -0.000062630 6 6 -0.001372248 -0.000174019 0.000299345 7 1 -0.000074017 0.000074459 -0.000062647 8 6 -0.007325518 -0.002151212 0.002885469 9 1 -0.000360340 -0.000286283 0.000115003 10 1 -0.001122325 -0.000183505 0.000426838 11 6 0.009012005 -0.000051298 -0.003234995 12 1 0.000563275 0.000008685 -0.000176645 13 1 0.000679652 0.000012475 -0.000250747 14 6 0.009013587 0.000083887 -0.003235649 15 1 0.000680054 -0.000010007 -0.000250871 16 1 0.000563293 -0.000006631 -0.000176610 ------------------------------------------------------------------- Cartesian Forces: Max 0.009013587 RMS 0.002605030 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 = 0.002440883 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.39598 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579095 1.489859 0.601116 2 1 0 -0.043643 1.090659 1.452674 3 1 0 -0.537239 2.566923 0.538491 4 6 0 -1.251347 0.730943 -0.271891 5 1 0 -1.815431 1.188813 -1.088736 6 6 0 -1.248739 -0.735144 -0.271939 7 1 0 -1.811102 -1.194964 -1.088875 8 6 0 -0.573884 -1.491719 0.601092 9 1 0 -0.039961 -1.090668 1.452740 10 1 0 -0.528187 -2.568624 0.538404 11 6 0 1.732906 0.667597 -0.345991 12 1 0 1.388467 1.259461 -1.183687 13 1 0 2.094905 1.265686 0.478642 14 6 0 1.735351 -0.661847 -0.345640 15 1 0 2.099532 -1.258163 0.479316 16 1 0 1.393125 -1.255415 -1.183038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082229 0.000000 3 H 1.079695 1.805193 0.000000 4 C 1.337915 2.135899 2.130139 0.000000 5 H 2.115362 3.099618 2.486128 1.093193 0.000000 6 C 2.482194 2.785696 3.473713 1.466090 2.165620 7 H 3.403261 3.848045 4.292184 2.165619 2.383781 8 C 2.981582 2.770383 4.059290 2.482193 3.403264 9 H 2.770387 2.181330 3.802777 2.785691 3.848042 10 H 4.059286 3.802765 5.135555 3.473713 4.292192 11 C 2.630300 2.563260 3.089224 2.985845 3.662517 12 H 2.666441 3.004968 2.895462 2.842415 3.206083 13 H 2.686173 2.356429 2.936831 3.470828 4.213468 14 C 3.298915 3.077341 4.046147 3.296311 4.072491 15 H 3.839466 3.325295 4.646218 3.968532 4.875799 16 H 3.822222 3.809900 4.615217 3.430603 4.034597 6 7 8 9 10 6 C 0.000000 7 H 1.093193 0.000000 8 C 1.337915 2.115363 0.000000 9 H 2.135898 3.099617 1.082229 0.000000 10 H 2.130140 2.486132 1.079696 1.805195 0.000000 11 C 3.295964 4.071979 3.298620 3.077335 4.045717 12 H 3.429955 4.033663 3.821681 3.809759 4.614477 13 H 3.968205 4.875326 3.839363 3.325496 4.646086 14 C 2.985900 3.662505 2.630125 2.563161 3.088841 15 H 3.471146 4.213820 2.686361 2.356489 2.936956 16 H 2.842574 3.206181 2.666099 3.004697 2.894706 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081098 1.806220 0.000000 14 C 1.329446 2.124635 2.126994 0.000000 15 H 2.126993 3.099939 2.523853 1.081098 0.000000 16 H 2.124635 2.514880 3.099939 1.081978 1.806222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675529 3.1302819 2.0989375 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9391134145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 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) = 0.802581655842E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006379741 0.001687513 0.002469678 2 1 -0.000350458 0.000237911 0.000122186 3 1 -0.000956410 0.000133753 0.000354777 4 6 -0.001374256 0.000122818 0.000303397 5 1 -0.000068997 -0.000061382 -0.000053163 6 6 -0.001374745 -0.000127645 0.000303850 7 1 -0.000069237 0.000061172 -0.000053158 8 6 -0.006377517 -0.001710647 0.002471021 9 1 -0.000349866 -0.000239220 0.000122294 10 1 -0.000956378 -0.000137197 0.000354895 11 6 0.007982575 -0.000030069 -0.002811667 12 1 0.000513578 0.000006100 -0.000159407 13 1 0.000631970 0.000008807 -0.000226609 14 6 0.007983644 0.000058846 -0.002812042 15 1 0.000632262 -0.000006516 -0.000226688 16 1 0.000513577 -0.000004242 -0.000159366 ------------------------------------------------------------------- Cartesian Forces: Max 0.007983644 RMS 0.002285073 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 = 0.002496359 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 = 3.65726 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593862 1.493554 0.606856 2 1 0 -0.053561 1.096892 1.456262 3 1 0 -0.563085 2.571235 0.547993 4 6 0 -1.254796 0.731173 -0.271187 5 1 0 -1.817460 1.187203 -1.090346 6 6 0 -1.252190 -0.735387 -0.271234 7 1 0 -1.813138 -1.193360 -1.090485 8 6 0 -0.588646 -1.495468 0.606834 9 1 0 -0.049863 -1.096938 1.456331 10 1 0 -0.554030 -2.573029 0.547909 11 6 0 1.751611 0.667472 -0.352499 12 1 0 1.402715 1.259691 -1.188035 13 1 0 2.112598 1.265896 0.472252 14 6 0 1.754058 -0.661654 -0.352148 15 1 0 2.117233 -1.258309 0.472924 16 1 0 1.407372 -1.255594 -1.187384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082015 0.000000 3 H 1.079726 1.805064 0.000000 4 C 1.337542 2.135602 2.129635 0.000000 5 H 2.114602 3.099147 2.484584 1.093424 0.000000 6 C 2.484474 2.788942 3.475592 1.466562 2.164907 7 H 3.403984 3.850622 4.291785 2.164907 2.380567 8 C 2.989026 2.779959 4.067208 2.484473 3.403987 9 H 2.779962 2.193833 3.813655 2.788937 3.850619 10 H 4.067205 3.813645 5.144272 3.475592 4.291792 11 C 2.665336 2.591267 3.129380 3.008181 3.681414 12 H 2.694929 3.023168 2.932287 2.860473 3.222471 13 H 2.719351 2.385180 2.978074 3.489695 4.230043 14 C 3.328263 3.103275 4.078109 3.316583 4.088881 15 H 3.865322 3.350562 4.674948 3.985262 4.889391 16 H 3.844743 3.828496 4.640997 3.445838 4.046754 6 7 8 9 10 6 C 0.000000 7 H 1.093424 0.000000 8 C 1.337542 2.114602 0.000000 9 H 2.135601 3.099147 1.082016 0.000000 10 H 2.129637 2.484587 1.079726 1.805065 0.000000 11 C 3.316239 4.088369 3.327977 3.103276 4.077691 12 H 3.445196 4.045823 3.844213 3.828362 4.640269 13 H 3.984934 4.888915 3.865225 3.350767 4.674824 14 C 3.008240 3.681404 2.665174 2.591178 3.129014 15 H 3.490018 4.230399 2.719551 2.385254 2.978214 16 H 2.860632 3.222569 2.694596 3.022902 2.931549 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805692 0.000000 14 C 1.329128 2.124551 2.126884 0.000000 15 H 2.126883 3.099942 2.524209 1.081035 0.000000 16 H 2.124551 2.515290 3.099943 1.081931 1.805694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511570 3.0766493 2.0732331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6085538596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.790478063006E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 -0.005514433 0.001303843 0.002100079 2 1 -0.000334945 0.000191594 0.000124547 3 1 -0.000800742 0.000096627 0.000291026 4 6 -0.001369822 0.000089130 0.000299600 5 1 -0.000064215 -0.000049055 -0.000045267 6 6 -0.001370302 -0.000093938 0.000300009 7 1 -0.000064421 0.000048856 -0.000045249 8 6 -0.005512858 -0.001323791 0.002101104 9 1 -0.000334473 -0.000192840 0.000124631 10 1 -0.000800778 -0.000099502 0.000291122 11 6 0.007039241 -0.000015692 -0.002426917 12 1 0.000462828 0.000004165 -0.000141118 13 1 0.000580985 0.000006033 -0.000202682 14 6 0.007039930 0.000041001 -0.002427087 15 1 0.000581191 -0.000003930 -0.000202727 16 1 0.000462814 -0.000002501 -0.000141073 ------------------------------------------------------------------- Cartesian Forces: Max 0.007039930 RMS 0.001994607 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 = 0.002520869 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 = 3.91854 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608469 1.496785 0.612457 2 1 0 -0.064394 1.102558 1.460345 3 1 0 -0.587748 2.574915 0.556911 4 6 0 -1.258733 0.731353 -0.270399 5 1 0 -1.819641 1.185750 -1.091946 6 6 0 -1.256128 -0.735580 -0.270446 7 1 0 -1.815326 -1.191915 -1.092085 8 6 0 -0.603250 -1.498752 0.612438 9 1 0 -0.060683 -1.102645 1.460417 10 1 0 -0.578691 -2.576799 0.556830 11 6 0 1.770524 0.667374 -0.358930 12 1 0 1.417380 1.259892 -1.192415 13 1 0 2.131186 1.266052 0.465714 14 6 0 1.772972 -0.661488 -0.358580 15 1 0 2.135827 -1.258397 0.466384 16 1 0 1.422037 -1.255742 -1.191763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337222 2.135349 2.129175 0.000000 5 H 2.113923 3.098710 2.483158 1.093633 0.000000 6 C 2.486450 2.791885 3.477159 1.466936 2.164237 7 H 3.404566 3.852955 4.291287 2.164237 2.377669 8 C 2.995541 2.788570 4.074075 2.486449 3.404568 9 H 2.788573 2.205206 3.823424 2.791880 3.852952 10 H 4.074072 3.823416 5.151722 3.477159 4.291293 11 C 2.700208 2.620319 3.168426 3.031226 3.700718 12 H 2.723554 3.042621 2.968158 2.879418 3.239429 13 H 2.753267 2.415904 3.018947 3.509888 4.247563 14 C 3.357427 3.129898 4.109189 3.337517 4.105726 15 H 3.891468 3.376838 4.703226 4.003122 4.903873 16 H 3.867114 3.847692 4.665944 3.461789 4.059474 6 7 8 9 10 6 C 0.000000 7 H 1.093633 0.000000 8 C 1.337222 2.113924 0.000000 9 H 2.135348 3.098710 1.081826 0.000000 10 H 2.129176 2.483161 1.079760 1.804974 0.000000 11 C 3.337175 4.105215 3.357151 3.129905 4.108782 12 H 3.461154 4.058548 3.866595 3.847566 4.665228 13 H 4.002794 4.903396 3.891376 3.377047 4.703109 14 C 3.031288 3.700711 2.700059 2.620240 3.168076 15 H 3.510215 4.247923 2.753478 2.415991 3.019101 16 H 2.879577 3.239526 2.723230 3.042360 2.967437 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080985 1.805256 0.000000 14 C 1.328865 2.124484 2.126779 0.000000 15 H 2.126778 3.099929 2.524453 1.080985 0.000000 16 H 2.124484 2.515639 3.099930 1.081891 1.805257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364629 3.0233149 2.0477532 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2811381540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.779943257847E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 -0.004732267 0.000973147 0.001773159 2 1 -0.000315069 0.000147982 0.000122468 3 1 -0.000659575 0.000067381 0.000236220 4 6 -0.001355372 0.000064493 0.000288013 5 1 -0.000060171 -0.000037879 -0.000038177 6 6 -0.001355825 -0.000069249 0.000288368 7 1 -0.000060345 0.000037690 -0.000038152 8 6 -0.004731296 -0.000990233 0.001773940 9 1 -0.000314716 -0.000149151 0.000122531 10 1 -0.000659656 -0.000069741 0.000236298 11 6 0.006180180 -0.000006135 -0.002079970 12 1 0.000412873 0.000002714 -0.000122710 13 1 0.000528825 0.000003985 -0.000179655 14 6 0.006180602 0.000028307 -0.002079997 15 1 0.000528963 -0.000002072 -0.000179674 16 1 0.000412849 -0.000001238 -0.000122663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180602 RMS 0.001733062 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 = 0.002508443 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 = 4.17982 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622886 1.499518 0.617910 2 1 0 -0.076083 1.107508 1.464861 3 1 0 -0.611032 2.577961 0.565249 4 6 0 -1.263207 0.731493 -0.269536 5 1 0 -1.822026 1.184484 -1.093525 6 6 0 -1.260604 -0.735736 -0.269581 7 1 0 -1.817716 -1.190656 -1.093662 8 6 0 -0.617665 -1.501537 0.617894 9 1 0 -0.072360 -1.107638 1.464934 10 1 0 -0.601976 -2.579928 0.565171 11 6 0 1.789657 0.667299 -0.365270 12 1 0 1.432399 1.260069 -1.196777 13 1 0 2.150627 1.266161 0.459053 14 6 0 1.792106 -0.661345 -0.364920 15 1 0 2.155272 -1.258436 0.459723 16 1 0 1.437055 -1.255866 -1.196122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336949 2.135130 2.128765 0.000000 5 H 2.113337 3.098318 2.481897 1.093818 0.000000 6 C 2.488108 2.794445 3.478429 1.467231 2.163636 7 H 3.405016 3.854982 4.290752 2.163636 2.375144 8 C 3.001059 2.796029 4.079843 2.488107 3.405018 9 H 2.796031 2.215149 3.831872 2.794442 3.854979 10 H 4.079840 3.831865 5.157897 3.478429 4.290756 11 C 2.734885 2.650311 3.206213 3.055039 3.720496 12 H 2.752203 3.063185 3.002863 2.899217 3.256939 13 H 2.787842 2.448481 3.059225 3.531426 4.266045 14 C 3.386365 3.157066 4.139250 3.359171 4.123093 15 H 3.917843 3.403959 4.730911 4.022143 4.919282 16 H 3.889242 3.867292 4.689916 3.478443 4.072768 6 7 8 9 10 6 C 0.000000 7 H 1.093817 0.000000 8 C 1.336949 2.113337 0.000000 9 H 2.135129 3.098318 1.081661 0.000000 10 H 2.128766 2.481900 1.079793 1.804911 0.000000 11 C 3.358832 4.122584 3.386098 3.157081 4.138854 12 H 3.477814 4.071847 3.888735 3.867175 4.689213 13 H 4.021815 4.918803 3.917757 3.404173 4.730802 14 C 3.055104 3.720491 2.734747 2.650241 3.205879 15 H 3.531757 4.266407 2.788062 2.448578 3.059392 16 H 2.899375 3.257036 2.751887 3.062928 3.002156 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804899 0.000000 14 C 1.328646 2.124431 2.126675 0.000000 15 H 2.126674 3.099904 2.524602 1.080946 0.000000 16 H 2.124431 2.515939 3.099905 1.081857 1.804900 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235360 2.9703141 2.0225156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9574344004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.770818032228E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004032335 0.000695068 0.001486508 2 1 -0.000291419 0.000108742 0.000116442 3 1 -0.000535515 0.000044983 0.000190431 4 6 -0.001328396 0.000046312 0.000269976 5 1 -0.000057333 -0.000028053 -0.000031402 6 6 -0.001328823 -0.000050973 0.000270281 7 1 -0.000057475 0.000027871 -0.000031376 8 6 -0.004031888 -0.000709607 0.001487097 9 1 -0.000291176 -0.000109821 0.000116490 10 1 -0.000535625 -0.000046894 0.000190496 11 6 0.005402717 0.000000059 -0.001769652 12 1 0.000364965 0.000001615 -0.000104852 13 1 0.000477164 0.000002500 -0.000158026 14 6 0.005402951 0.000019289 -0.001769581 15 1 0.000477252 -0.000000776 -0.000158027 16 1 0.000364936 -0.000000315 -0.000104805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005402951 RMS 0.001499476 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 = 0.002464010 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 = 4.44109 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637077 1.501729 0.623202 2 1 0 -0.088521 1.111621 1.469718 3 1 0 -0.632818 2.580380 0.573041 4 6 0 -1.268258 0.731600 -0.268606 5 1 0 -1.824692 1.183429 -1.095050 6 6 0 -1.265657 -0.735860 -0.268650 7 1 0 -1.820388 -1.189610 -1.095186 8 6 0 -0.631855 -1.503799 0.623188 9 1 0 -0.084789 -1.111797 1.469793 10 1 0 -0.623764 -2.582425 0.572965 11 6 0 1.809012 0.667242 -0.371501 12 1 0 1.447705 1.260227 -1.201066 13 1 0 2.170881 1.266234 0.452297 14 6 0 1.811461 -0.661219 -0.371150 15 1 0 2.175529 -1.258435 0.452966 16 1 0 1.452359 -1.255968 -1.200409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804865 0.000000 4 C 1.336716 2.134939 2.128413 0.000000 5 H 2.112850 3.097980 2.480839 1.093974 0.000000 6 C 2.489442 2.796562 3.479422 1.467462 2.163129 7 H 3.405347 3.856652 4.290236 2.163129 2.373043 8 C 3.005533 2.802187 4.084487 2.489441 3.405349 9 H 2.802188 2.223422 3.838837 2.796559 3.856650 10 H 4.084485 3.838832 5.162813 3.479422 4.290240 11 C 2.769323 2.681079 3.242651 3.079662 3.740825 12 H 2.780754 3.084665 3.036253 2.919826 3.275014 13 H 2.822994 2.482730 3.098756 3.554323 4.285527 14 C 3.415028 3.184601 4.168207 3.381586 4.141058 15 H 3.944394 3.431745 4.757912 4.042348 4.935669 16 H 3.911036 3.887077 4.712818 3.495775 4.086665 6 7 8 9 10 6 C 0.000000 7 H 1.093973 0.000000 8 C 1.336716 2.112850 0.000000 9 H 2.134939 3.097980 1.081521 0.000000 10 H 2.128413 2.480841 1.079825 1.804866 0.000000 11 C 3.381251 4.140551 3.414770 3.184623 4.167823 12 H 3.495153 4.085749 3.910538 3.886968 4.712127 13 H 4.042022 4.935190 3.944314 3.431964 4.757812 14 C 3.079729 3.740823 2.769195 2.681017 3.242331 15 H 3.554656 4.285892 2.823222 2.482836 3.098934 16 H 2.919983 3.275111 2.780446 3.084411 3.035562 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804613 0.000000 14 C 1.328463 2.124389 2.126575 0.000000 15 H 2.126574 3.099873 2.524674 1.080917 0.000000 16 H 2.124389 2.516199 3.099873 1.081828 1.804614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0124208 2.9177088 1.9975401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6380220948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.762946657839E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=8.78D-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 -0.003412788 0.000468783 0.001237083 2 1 -0.000264777 0.000075135 0.000107112 3 1 -0.000429700 0.000028281 0.000153086 4 6 -0.001287548 0.000032804 0.000247571 5 1 -0.000055833 -0.000019740 -0.000024747 6 6 -0.001287944 -0.000037319 0.000247825 7 1 -0.000055945 0.000019561 -0.000024721 8 6 -0.003412774 -0.000481078 0.001237528 9 1 -0.000264628 -0.000076111 0.000107149 10 1 -0.000429826 -0.000029814 0.000153139 11 6 0.004703587 0.000003949 -0.001494487 12 1 0.000319902 0.000000761 -0.000087973 13 1 0.000427329 0.000001431 -0.000138149 14 6 0.004703694 0.000012869 -0.001494353 15 1 0.000427381 0.000000112 -0.000138138 16 1 0.000319870 0.000000374 -0.000087926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004703694 RMS 0.001292514 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 = 0.002400973 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 = 4.70236 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651007 1.503413 0.628315 2 1 0 -0.101549 1.114824 1.474796 3 1 0 -0.653066 2.582197 0.580338 4 6 0 -1.273914 0.731680 -0.267618 5 1 0 -1.827746 1.182600 -1.096469 6 6 0 -1.271314 -0.735960 -0.267662 7 1 0 -1.823447 -1.188790 -1.096604 8 6 0 -0.645786 -1.505533 0.628302 9 1 0 -0.097811 -1.115048 1.474873 10 1 0 -0.644017 -2.584315 0.580264 11 6 0 1.828580 0.667200 -0.377600 12 1 0 1.463223 1.260367 -1.205228 13 1 0 2.191916 1.266277 0.445465 14 6 0 1.831029 -0.661107 -0.377248 15 1 0 2.196566 -1.258403 0.446135 16 1 0 1.467876 -1.256054 -1.204569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336518 2.134771 2.128120 0.000000 5 H 2.112467 3.097701 2.480005 1.094099 0.000000 6 C 2.490451 2.798198 3.480158 1.467643 2.162732 7 H 3.405571 3.857936 4.289786 2.162732 2.371393 8 C 3.008950 2.806958 4.088018 2.490450 3.405572 9 H 2.806960 2.229875 3.844232 2.798195 3.857935 10 H 4.088016 3.844227 5.166519 3.480158 4.289790 11 C 2.803474 2.712404 3.277716 3.105112 3.761798 12 H 2.809078 3.106803 3.068250 2.941180 3.293684 13 H 2.858649 2.518420 3.137476 3.578583 4.306070 14 C 3.443371 3.212298 4.196036 3.404783 4.159707 15 H 3.971081 3.460011 4.784204 4.063754 4.953100 16 H 3.932402 3.906809 4.734602 3.513741 4.101200 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336518 2.112467 0.000000 9 H 2.134770 3.097701 1.081405 0.000000 10 H 2.128120 2.480007 1.079852 1.804830 0.000000 11 C 3.404452 4.159203 3.443123 3.212328 4.195663 12 H 3.513126 4.100289 3.931915 3.906708 4.733923 13 H 4.063430 4.952622 3.971008 3.460237 4.784113 14 C 3.105181 3.761797 2.803355 2.712350 3.277409 15 H 3.578916 4.306436 2.858884 2.518535 3.137665 16 H 2.941336 3.293781 2.808776 3.106553 3.067572 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804388 0.000000 14 C 1.328309 2.124357 2.126477 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516426 3.099839 1.081805 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031242 2.8655840 1.9728435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3234252296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.756180629078E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002870589 0.000292419 0.001021362 2 1 -0.000236148 0.000047920 0.000095337 3 1 -0.000341905 0.000016189 0.000123077 4 6 -0.001232924 0.000022721 0.000223286 5 1 -0.000055514 -0.000013032 -0.000018247 6 6 -0.001233282 -0.000027043 0.000223490 7 1 -0.000055601 0.000012853 -0.000018224 8 6 -0.002870906 -0.000302756 0.001021703 9 1 -0.000236079 -0.000048791 0.000095366 10 1 -0.000342033 -0.000017406 0.000123118 11 6 0.004079025 0.000006314 -0.001252680 12 1 0.000278122 0.000000069 -0.000072306 13 1 0.000380334 0.000000650 -0.000120264 14 6 0.004079049 0.000008253 -0.001252509 15 1 0.000380361 0.000000723 -0.000120246 16 1 0.000278090 0.000000916 -0.000072262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079049 RMS 0.001110495 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 = 0.002335137 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 = 4.96362 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664643 1.504587 0.633224 2 1 0 -0.114971 1.117104 1.479954 3 1 0 -0.671816 2.583457 0.587193 4 6 0 -1.280186 0.731739 -0.266578 5 1 0 -1.831309 1.181996 -1.097716 6 6 0 -1.277588 -0.736041 -0.266620 7 1 0 -1.827015 -1.188198 -1.097850 8 6 0 -0.659424 -1.506756 0.633213 9 1 0 -0.111230 -1.117378 1.480032 10 1 0 -0.662773 -2.585643 0.587121 11 6 0 1.848348 0.667171 -0.383543 12 1 0 1.478867 1.260494 -1.209201 13 1 0 2.213710 1.266298 0.438573 14 6 0 1.850797 -0.661006 -0.383190 15 1 0 2.218361 -1.258345 0.439244 16 1 0 1.483518 -1.256126 -1.208539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081312 0.000000 3 H 1.079875 1.804797 0.000000 4 C 1.336349 2.134621 2.127886 0.000000 5 H 2.112185 3.097485 2.479402 1.094193 0.000000 6 C 2.491151 2.799348 3.480664 1.467782 2.162451 7 H 3.405703 3.858832 4.289433 2.162451 2.370198 8 C 3.011348 2.810346 4.090491 2.491150 3.405704 9 H 2.810347 2.234485 3.848064 2.799346 3.858831 10 H 4.090490 3.848060 5.169108 3.480664 4.289435 11 C 2.837289 2.744026 3.311451 3.131385 3.783512 12 H 2.837031 3.129286 3.098822 2.963189 3.312982 13 H 2.894752 2.555286 3.175414 3.604206 4.327755 14 C 3.471359 3.239942 4.222767 3.428760 4.179128 15 H 3.997892 3.488592 4.809829 4.086374 4.971654 16 H 3.953255 3.926242 4.755262 3.532273 4.116406 6 7 8 9 10 6 C 0.000000 7 H 1.094193 0.000000 8 C 1.336349 2.112186 0.000000 9 H 2.134620 3.097485 1.081312 0.000000 10 H 2.127886 2.479404 1.079875 1.804796 0.000000 11 C 3.428433 4.178627 3.471120 3.239980 4.222406 12 H 3.531665 4.115500 3.952778 3.926151 4.754594 13 H 4.086052 4.971177 3.997827 3.488825 4.809747 14 C 3.131456 3.783513 2.837178 2.743980 3.311157 15 H 3.604540 4.328123 2.894992 2.555408 3.175613 16 H 2.963344 3.313079 2.836735 3.129039 3.098156 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804213 0.000000 14 C 1.328179 2.124333 2.126383 0.000000 15 H 2.126382 3.099803 2.524648 1.080886 0.000000 16 H 2.124333 2.516625 3.099803 1.081786 1.804214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9956006 2.8140411 1.9484327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0140281061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.750381651108E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-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 -0.002401315 0.000162541 0.000835574 2 1 -0.000206689 0.000027301 0.000082126 3 1 -0.000270784 0.000007777 0.000098997 4 6 -0.001166089 0.000015189 0.000199558 5 1 -0.000056013 -0.000007919 -0.000012088 6 6 -0.001166403 -0.000019274 0.000199717 7 1 -0.000056076 0.000007737 -0.000012071 8 6 -0.002401858 -0.000171187 0.000835835 9 1 -0.000206680 -0.000028062 0.000082150 10 1 -0.000270910 -0.000008740 0.000099029 11 6 0.003524734 0.000007728 -0.001042094 12 1 0.000239799 -0.000000535 -0.000057923 13 1 0.000336896 0.000000042 -0.000104522 14 6 0.003524715 0.000004847 -0.001041909 15 1 0.000336905 0.000001173 -0.000104499 16 1 0.000239767 0.000001383 -0.000057881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524734 RMS 0.000951441 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 = 0.002279981 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 = 5.22489 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677960 1.505300 0.637898 2 1 0 -0.128563 1.118522 1.485037 3 1 0 -0.689174 2.584228 0.593640 4 6 0 -1.287073 0.731781 -0.265482 5 1 0 -1.835513 1.181603 -1.098715 6 6 0 -1.284478 -0.736107 -0.265524 7 1 0 -1.831222 -1.187818 -1.098849 8 6 0 -0.672744 -1.507517 0.637889 9 1 0 -0.124823 -1.118846 1.485117 10 1 0 -0.680138 -2.586476 0.593571 11 6 0 1.868298 0.667151 -0.389304 12 1 0 1.494528 1.260608 -1.212915 13 1 0 2.236267 1.266304 0.431624 14 6 0 1.870747 -0.660916 -0.388950 15 1 0 2.240918 -1.258270 0.432297 16 1 0 1.499177 -1.256185 -1.212250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336207 2.134487 2.127707 0.000000 5 H 2.111998 3.097327 2.479015 1.094259 0.000000 6 C 2.491574 2.800045 3.480973 1.467889 2.162280 7 H 3.405758 3.859368 4.289187 2.162280 2.369425 8 C 3.012822 2.812450 4.092018 2.491573 3.405759 9 H 2.812451 2.237371 3.850452 2.800043 3.859367 10 H 4.092016 3.850449 5.170712 3.480972 4.289189 11 C 2.870726 2.775670 3.343954 3.158462 3.806066 12 H 2.864453 3.151755 3.127965 2.985732 3.332935 13 H 2.931277 2.593056 3.212690 3.631198 4.350690 14 C 3.498973 3.267333 4.248486 3.453502 4.199405 15 H 4.024853 3.517363 4.834900 4.110222 4.991419 16 H 3.973509 3.945140 4.774819 3.551277 4.132295 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336207 2.111998 0.000000 9 H 2.134486 3.097327 1.081239 0.000000 10 H 2.127707 2.479017 1.079894 1.804762 0.000000 11 C 3.453180 4.198907 3.498743 3.267380 4.248136 12 H 3.550675 4.131395 3.973042 3.945057 4.774162 13 H 4.109903 4.990945 4.024795 3.517603 4.834828 14 C 3.158533 3.806068 2.870624 2.775631 3.343672 15 H 3.631532 4.351057 2.931522 2.593184 3.212898 16 H 2.985885 3.333031 2.864162 3.151512 3.127312 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080883 1.804083 0.000000 14 C 1.328069 2.124315 2.126293 0.000000 15 H 2.126292 3.099769 2.524578 1.080882 0.000000 16 H 2.124315 2.516798 3.099770 1.081772 1.804084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897446 2.7631881 1.9242998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7100063155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= 0.000125 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) = 0.745423620188E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=4.80D-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=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001999204 0.000073894 0.000676014 2 1 -0.000177560 0.000012912 0.000068497 3 1 -0.000214242 0.000002290 0.000079432 4 6 -0.001089781 0.000009578 0.000178271 5 1 -0.000056880 -0.000004284 -0.000006501 6 6 -0.001090053 -0.000013394 0.000178388 7 1 -0.000056924 0.000004098 -0.000006489 8 6 -0.001999870 -0.000081092 0.000676217 9 1 -0.000177590 -0.000013565 0.000068518 10 1 -0.000214360 -0.000003053 0.000079457 11 6 0.003035889 0.000008609 -0.000860269 12 1 0.000204929 -0.000001115 -0.000044756 13 1 0.000297452 -0.000000492 -0.000091002 14 6 0.003035844 0.000002212 -0.000860080 15 1 0.000297450 0.000001563 -0.000090978 16 1 0.000204900 0.000001840 -0.000044717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035889 RMS 0.000813180 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 = 0.002248083 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 = 5.48616 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690936 1.505627 0.642301 2 1 0 -0.142096 1.119205 1.489892 3 1 0 -0.705289 2.584598 0.599684 4 6 0 -1.294566 0.731809 -0.264320 5 1 0 -1.840488 1.181389 -1.099390 6 6 0 -1.291972 -0.736161 -0.264362 7 1 0 -1.836200 -1.187620 -1.099522 8 6 0 -0.685726 -1.507891 0.642293 9 1 0 -0.138360 -1.119578 1.489974 10 1 0 -0.696261 -2.586904 0.599617 11 6 0 1.888412 0.667140 -0.394856 12 1 0 1.510077 1.260711 -1.216286 13 1 0 2.259620 1.266300 0.424608 14 6 0 1.890860 -0.660833 -0.394502 15 1 0 2.264272 -1.258182 0.425283 16 1 0 1.514724 -1.256233 -1.215618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336086 2.134367 2.127576 0.000000 5 H 2.111891 3.097221 2.478815 1.094300 0.000000 6 C 2.491765 2.800357 3.481122 1.467972 2.162207 7 H 3.405754 3.859598 4.289043 2.162207 2.369013 8 C 3.013523 2.813466 4.092758 2.491765 3.405754 9 H 2.813467 2.238786 3.851616 2.800356 3.859597 10 H 4.092757 3.851613 5.171509 3.481122 4.289045 11 C 2.903755 2.807063 3.375358 3.186310 3.829558 12 H 2.891157 3.173815 3.155672 3.008654 3.353542 13 H 2.968240 2.631484 3.249499 3.659582 4.375004 14 C 3.526213 3.294295 4.273314 3.478985 4.220616 15 H 4.052035 3.546261 4.859594 4.135328 5.012503 16 H 3.993078 3.963274 4.793303 3.570628 4.148850 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336086 2.111891 0.000000 9 H 2.134367 3.097221 1.081184 0.000000 10 H 2.127576 2.478816 1.079907 1.804725 0.000000 11 C 3.478667 4.220122 3.525992 3.294351 4.272974 12 H 3.570033 4.147955 3.992621 3.963201 4.792658 13 H 4.135014 5.012030 4.051986 3.546509 4.859531 14 C 3.186382 3.829561 2.903660 2.807032 3.375087 15 H 3.659916 4.375372 2.968490 2.631618 3.249715 16 H 3.008805 3.353637 2.890872 3.173576 3.155030 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803990 0.000000 14 C 1.327975 2.124301 2.126209 0.000000 15 H 2.126208 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516948 3.099739 1.081763 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853951 2.7131304 1.9004216 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4113079460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.741193462970E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-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=9.65D-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 -0.001657471 0.000019518 0.000539374 2 1 -0.000149754 0.000003905 0.000055309 3 1 -0.000169837 -0.000000903 0.000063206 4 6 -0.001007429 0.000005387 0.000160374 5 1 -0.000057701 -0.000001916 -0.000001663 6 6 -0.001007656 -0.000008911 0.000160453 7 1 -0.000057727 0.000001726 -0.000001657 8 6 -0.001658181 -0.000025487 0.000539534 9 1 -0.000149809 -0.000004457 0.000055330 10 1 -0.000169943 0.000000298 0.000063224 11 6 0.002607249 0.000009283 -0.000704488 12 1 0.000173398 -0.000001748 -0.000032632 13 1 0.000262151 -0.000001049 -0.000079742 14 6 0.002607199 0.000000003 -0.000704306 15 1 0.000262141 0.000001992 -0.000079718 16 1 0.000173370 0.000002361 -0.000032597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607249 RMS 0.000693500 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 = 0.002261399 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 = 5.74743 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703557 1.505664 0.646387 2 1 0 -0.155346 1.119329 1.494373 3 1 0 -0.720323 2.584669 0.605291 4 6 0 -1.302648 0.731826 -0.263072 5 1 0 -1.846359 1.181311 -1.099663 6 6 0 -1.300056 -0.736207 -0.263113 7 1 0 -1.842073 -1.187562 -1.099796 8 6 0 -0.698352 -1.507974 0.646380 9 1 0 -0.151616 -1.119752 1.494457 10 1 0 -0.711304 -2.587029 0.605225 11 6 0 1.908671 0.667135 -0.400173 12 1 0 1.525348 1.260802 -1.219212 13 1 0 2.283846 1.266291 0.417495 14 6 0 1.911118 -0.660756 -0.399817 15 1 0 2.288497 -1.258085 0.418172 16 1 0 1.529993 -1.256271 -1.218540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804685 0.000000 4 C 1.335984 2.134262 2.127483 0.000000 5 H 2.111845 3.097158 2.478757 1.094322 0.000000 6 C 2.491784 2.800381 3.481154 1.468035 2.162206 7 H 3.405707 3.859599 4.288983 2.162207 2.368877 8 C 3.013643 2.813658 4.092909 2.491783 3.405707 9 H 2.813659 2.239085 3.851854 2.800380 3.859599 10 H 4.092908 3.851852 5.171706 3.481153 4.288984 11 C 2.936350 2.837948 3.405805 3.214896 3.854077 12 H 2.916922 3.195041 3.181898 3.031762 3.374762 13 H 3.005705 2.670378 3.286095 3.689413 4.400861 14 C 3.553090 3.320683 4.297384 3.505179 4.242833 15 H 4.079556 3.575287 4.884135 4.161751 5.035029 16 H 4.011855 3.980420 4.810728 3.590168 4.166016 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111846 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804684 0.000000 11 C 3.504866 4.242341 3.552878 3.320749 4.297055 12 H 3.589580 4.165126 4.011408 3.980357 4.810093 13 H 4.161440 5.034558 4.079515 3.575545 4.884081 14 C 3.214969 3.854081 2.936263 2.837926 3.405545 15 H 3.689746 4.401228 3.005959 2.670519 3.286318 16 H 3.031912 3.374856 2.916642 3.194808 3.181266 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080891 1.803928 0.000000 14 C 1.327894 2.124291 2.126132 0.000000 15 H 2.126131 3.099713 2.524381 1.080890 0.000000 16 H 2.124291 2.517077 3.099713 1.081758 1.803929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823556 2.6639659 1.8767642 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1177132802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.737590920748E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-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 -0.001368808 -0.000008690 0.000422881 2 1 -0.000124017 -0.000000895 0.000043162 3 1 -0.000135140 -0.000002384 0.000049515 4 6 -0.000922602 0.000002253 0.000145855 5 1 -0.000058173 -0.000000543 0.000002340 6 6 -0.000922782 -0.000005477 0.000145898 7 1 -0.000058185 0.000000351 0.000002340 8 6 -0.001369498 0.000003758 0.000423012 9 1 -0.000124085 0.000000437 0.000043183 10 1 -0.000135233 0.000001902 0.000049527 11 6 0.002233307 0.000010015 -0.000571903 12 1 0.000145068 -0.000002522 -0.000021284 13 1 0.000230932 -0.000001742 -0.000070783 14 6 0.002233257 -0.000002067 -0.000571731 15 1 0.000230917 0.000002570 -0.000070759 16 1 0.000145042 0.000003036 -0.000021253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233307 RMS 0.000590267 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 = 0.002392940 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 = 6.00870 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715805 1.505515 0.650107 2 1 0 -0.168100 1.119094 1.498343 3 1 0 -0.734433 2.584548 0.610399 4 6 0 -1.311307 0.731836 -0.261714 5 1 0 -1.853243 1.181323 -1.099466 6 6 0 -1.308716 -0.736246 -0.261755 7 1 0 -1.848958 -1.187597 -1.099599 8 6 0 -0.710606 -1.507869 0.650101 9 1 0 -0.164377 -1.119565 1.498430 10 1 0 -0.725424 -2.586959 0.610334 11 6 0 1.929057 0.667137 -0.405225 12 1 0 1.540133 1.260882 -1.221563 13 1 0 2.309067 1.266281 0.410230 14 6 0 1.931503 -0.660685 -0.404867 15 1 0 2.313717 -1.257984 0.410910 16 1 0 1.544776 -1.256299 -1.220888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134173 2.127418 0.000000 5 H 2.111840 3.097127 2.478793 1.094332 0.000000 6 C 2.491691 2.800221 3.481110 1.468084 2.162254 7 H 3.405636 3.859458 4.288978 2.162254 2.368924 8 C 3.013388 2.813319 4.092679 2.491691 3.405636 9 H 2.813319 2.238662 3.851495 2.800221 3.859457 10 H 4.092678 3.851493 5.171515 3.481110 4.288979 11 C 2.968484 2.868084 3.435424 3.244185 3.879711 12 H 2.941470 3.214973 3.206529 3.054817 3.396505 13 H 3.043784 2.709614 3.322768 3.720786 4.428457 14 C 3.579613 3.346365 4.320824 3.532056 4.266119 15 H 4.107572 3.604501 4.908775 4.189583 5.059152 16 H 4.029697 3.996330 4.827060 3.609695 4.183692 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134173 3.097127 1.081114 0.000000 10 H 2.127418 2.478793 1.079925 1.804642 0.000000 11 C 3.531748 4.265629 3.579411 3.346441 4.320505 12 H 3.609113 4.182806 4.029260 3.996279 4.826435 13 H 4.189276 5.058683 4.107538 3.604770 4.908730 14 C 3.244259 3.879714 2.968404 2.868070 3.435175 15 H 3.721117 4.428822 3.044041 2.709762 3.322999 16 H 3.054965 3.396596 2.941196 3.214746 3.205907 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126061 0.000000 15 H 2.126060 3.099692 2.524270 1.080901 0.000000 16 H 2.124284 2.517185 3.099693 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804263 2.6157834 1.8532937 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8289700467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.734527576831E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125946 -0.000019079 0.000324272 2 1 -0.000100807 -0.000002784 0.000032358 3 1 -0.000107977 -0.000002707 0.000037912 4 6 -0.000838540 -0.000000075 0.000133979 5 1 -0.000058133 0.000000125 0.000005530 6 6 -0.000838677 -0.000002853 0.000133992 7 1 -0.000058134 -0.000000318 0.000005523 8 6 -0.001126577 0.000015019 0.000324383 9 1 -0.000100879 0.000002410 0.000032380 10 1 -0.000108056 0.000002321 0.000037920 11 6 0.001908555 0.000011076 -0.000459667 12 1 0.000119819 -0.000003568 -0.000010337 13 1 0.000203532 -0.000002716 -0.000064223 14 6 0.001908517 -0.000004289 -0.000459511 15 1 0.000203513 0.000003442 -0.000064200 16 1 0.000119792 0.000003995 -0.000010310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908555 RMS 0.000501529 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 = 0.002825716 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.26997 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727657 1.505272 0.653408 2 1 0 -0.180154 1.118683 1.501673 3 1 0 -0.747744 2.584330 0.614936 4 6 0 -1.320530 0.731838 -0.260223 5 1 0 -1.861254 1.181380 -1.098732 6 6 0 -1.317941 -0.736281 -0.260264 7 1 0 -1.856969 -1.187680 -1.098867 8 6 0 -0.722465 -1.507668 0.653404 9 1 0 -0.176442 -1.119198 1.501762 10 1 0 -0.738744 -2.586789 0.614872 11 6 0 1.949546 0.667143 -0.409977 12 1 0 1.554167 1.260950 -1.223173 13 1 0 2.335461 1.266273 0.402731 14 6 0 1.951992 -0.660619 -0.409618 15 1 0 2.340110 -1.257882 0.403414 16 1 0 1.558808 -1.256318 -1.222494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335822 2.134100 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491543 2.799976 3.481028 1.468121 2.162323 7 H 3.405555 3.859251 4.289004 2.162323 2.369064 8 C 3.012944 2.812718 4.092257 2.491543 3.405555 9 H 2.812718 2.237884 3.850840 2.799976 3.859251 10 H 4.092257 3.850838 5.171126 3.481027 4.289005 11 C 3.000111 2.897226 3.464308 3.274143 3.906536 12 H 2.964451 3.233093 3.229361 3.077518 3.418614 13 H 3.082637 2.749141 3.359830 3.753851 4.458028 14 C 3.605776 3.371200 4.343728 3.559586 4.290534 15 H 4.136267 3.634001 4.933779 4.218968 5.085067 16 H 4.046394 4.010698 4.842200 3.628955 4.201727 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335822 2.111858 0.000000 9 H 2.134100 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804600 0.000000 11 C 3.559282 4.290046 3.605583 3.371289 4.343419 12 H 3.628378 4.200844 4.045967 4.010659 4.841585 13 H 4.218664 5.084599 4.136242 3.634280 4.933743 14 C 3.274216 3.906538 3.000038 2.897222 3.464068 15 H 3.754181 4.458391 3.082898 2.749297 3.360067 16 H 3.077663 3.418702 2.964183 3.232872 3.228747 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099678 2.524158 1.080916 0.000000 16 H 2.124279 2.517272 3.099679 1.081767 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794423 2.5686676 1.8299886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5449768418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.731925526760E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922126 -0.000019199 0.000241572 2 1 -0.000080334 -0.000002960 0.000022950 3 1 -0.000086555 -0.000002378 0.000028184 4 6 -0.000757863 -0.000001741 0.000123764 5 1 -0.000057532 0.000000354 0.000008018 6 6 -0.000757955 -0.000000902 0.000123746 7 1 -0.000057521 -0.000000545 0.000008005 8 6 -0.000922683 0.000015871 0.000241670 9 1 -0.000080405 0.000002661 0.000022976 10 1 -0.000086619 0.000002067 0.000028188 11 6 0.001627713 0.000012804 -0.000365068 12 1 0.000097598 -0.000005083 0.000000733 13 1 0.000179524 -0.000004180 -0.000060295 14 6 0.001627692 -0.000007021 -0.000364927 15 1 0.000179499 0.000004817 -0.000060276 16 1 0.000097569 0.000005435 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627713 RMS 0.000425544 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 = 0.003969577 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 = 6.53123 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739078 1.505007 0.656238 2 1 0 -0.191310 1.118236 1.504230 3 1 0 -0.760340 2.584086 0.618836 4 6 0 -1.330314 0.731836 -0.258582 5 1 0 -1.870502 1.181448 -1.097398 6 6 0 -1.327726 -0.736312 -0.258623 7 1 0 -1.866214 -1.187779 -1.097536 8 6 0 -0.733894 -1.507445 0.656236 9 1 0 -0.187608 -1.118793 1.504324 10 1 0 -0.751348 -2.586591 0.618772 11 6 0 1.970106 0.667154 -0.414389 12 1 0 1.567109 1.261005 -1.223825 13 1 0 2.363264 1.266269 0.394877 14 6 0 1.972551 -0.660556 -0.414028 15 1 0 2.367912 -1.257779 0.395564 16 1 0 1.571748 -1.256327 -1.223143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804560 0.000000 4 C 1.335758 2.134043 2.127338 0.000000 5 H 2.111883 3.097120 2.478974 1.094334 0.000000 6 C 2.491383 2.799721 3.480935 1.468150 2.162396 7 H 3.405474 3.859041 4.289040 2.162396 2.369231 8 C 3.012456 2.812062 4.091788 2.491382 3.405474 9 H 2.812062 2.237032 3.850120 2.799721 3.859041 10 H 4.091787 3.850119 5.170685 3.480935 4.289040 11 C 3.031158 2.925114 3.492494 3.304728 3.934624 12 H 2.985410 3.248800 3.250071 3.099479 3.440855 13 H 3.122472 2.788983 3.397602 3.788818 4.489861 14 C 3.631537 3.395012 4.366143 3.587733 4.316136 15 H 4.165852 3.663905 4.959409 4.250099 5.113014 16 H 4.061644 4.023119 4.855954 3.647620 4.219910 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335758 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127338 2.478975 1.079937 1.804559 0.000000 11 C 3.587432 4.315648 3.631354 3.395113 4.365843 12 H 3.647048 4.219028 4.061226 4.023092 4.855348 13 H 4.249800 5.112547 4.165836 3.664197 4.959382 14 C 3.304801 3.934623 3.031093 2.925123 3.492264 15 H 3.789146 4.490219 3.122737 2.789149 3.397844 16 H 3.099622 3.440938 2.985148 3.248588 3.249465 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125945 0.000000 15 H 2.125944 3.099674 2.524052 1.080937 0.000000 16 H 2.124276 2.517337 3.099674 1.081782 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793060 2.5227076 1.8068519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2659663408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -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) = 0.729716012131E-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=1.48D-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=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751412 -0.000014934 0.000172859 2 1 -0.000062637 -0.000002349 0.000014805 3 1 -0.000069480 -0.000001803 0.000020201 4 6 -0.000682414 -0.000002775 0.000114412 5 1 -0.000056385 0.000000341 0.000009989 6 6 -0.000682461 0.000000400 0.000114367 7 1 -0.000056365 -0.000000530 0.000009969 8 6 -0.000751892 0.000012218 0.000172952 9 1 -0.000062706 0.000002115 0.000014834 10 1 -0.000069531 0.000001553 0.000020202 11 6 0.001385881 0.000015687 -0.000285592 12 1 0.000078494 -0.000007375 0.000012683 13 1 0.000158300 -0.000006463 -0.000059470 14 6 0.001385881 -0.000010767 -0.000285466 15 1 0.000158269 0.000007018 -0.000059451 16 1 0.000078459 0.000007663 0.000012705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385881 RMS 0.000360782 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 = 0.006544916 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 = 6.79248 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750016 1.504764 0.658540 2 1 0 -0.201362 1.117838 1.505878 3 1 0 -0.772254 2.583862 0.622047 4 6 0 -1.340655 0.731829 -0.256784 5 1 0 -1.881093 1.181507 -1.095406 6 6 0 -1.338067 -0.736341 -0.256827 7 1 0 -1.876800 -1.187873 -1.095549 8 6 0 -0.744839 -1.507242 0.658539 9 1 0 -0.197674 -1.118433 1.505978 10 1 0 -0.763270 -2.586409 0.621984 11 6 0 1.990686 0.667168 -0.418411 12 1 0 1.578529 1.261045 -1.223237 13 1 0 2.392775 1.266274 0.386499 14 6 0 1.993130 -0.660497 -0.418048 15 1 0 2.397422 -1.257678 0.387189 16 1 0 1.583166 -1.256327 -1.222551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804523 0.000000 4 C 1.335703 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479065 1.094335 0.000000 6 C 2.491235 2.799501 3.480849 1.468172 2.162460 7 H 3.405402 3.858862 4.289072 2.162460 2.369384 8 C 3.012010 2.811475 4.091358 2.491234 3.405402 9 H 2.811475 2.236274 3.849476 2.799501 3.858863 10 H 4.091358 3.849475 5.170279 3.480849 4.289073 11 C 3.061509 2.951452 3.519959 3.335886 3.964031 12 H 3.003765 3.261379 3.268195 3.120214 3.462896 13 H 3.163545 2.829238 3.436412 3.825956 4.524287 14 C 3.656808 3.417567 4.388054 3.616449 4.342971 15 H 4.196555 3.694349 4.985923 4.283229 5.143287 16 H 4.075029 4.033054 4.868018 3.665269 4.237958 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335703 2.111908 0.000000 9 H 2.134004 3.097132 1.081071 0.000000 10 H 2.127311 2.479066 1.079944 1.804522 0.000000 11 C 3.616151 4.342482 3.656634 3.417684 4.387763 12 H 3.664701 4.237075 4.074620 4.033042 4.867419 13 H 4.282933 5.142818 4.196547 3.694656 4.985904 14 C 3.335959 3.964025 3.061452 2.951475 3.519737 15 H 3.826281 4.524639 3.163813 2.829417 3.436660 16 H 3.120354 3.462973 3.003508 3.261177 3.267597 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125902 0.000000 15 H 2.125901 3.099681 2.523956 1.080964 0.000000 16 H 2.124276 2.517376 3.099681 1.081808 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800044 2.4780102 1.7839189 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9926500033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -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) = 0.727838148469E-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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608802 -0.000010109 0.000116118 2 1 -0.000047650 -0.000001529 0.000007672 3 1 -0.000055730 -0.000001253 0.000013803 4 6 -0.000613287 -0.000003131 0.000105579 5 1 -0.000054737 0.000000201 0.000011683 6 6 -0.000613290 0.000001001 0.000105506 7 1 -0.000054708 -0.000000385 0.000011654 8 6 -0.000609221 0.000007904 0.000116209 9 1 -0.000047717 0.000001350 0.000007708 10 1 -0.000055768 0.000001050 0.000013800 11 6 0.001178634 0.000020480 -0.000218975 12 1 0.000062830 -0.000010937 0.000026617 13 1 0.000139021 -0.000010070 -0.000062581 14 6 0.001178660 -0.000016300 -0.000218861 15 1 0.000138978 0.000010549 -0.000062567 16 1 0.000062786 0.000011177 0.000026635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178660 RMS 0.000305921 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 = 0.011419925 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 = 7.05371 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760396 1.504561 0.660254 2 1 0 -0.210097 1.117522 1.506472 3 1 0 -0.783476 2.583674 0.624532 4 6 0 -1.351548 0.731818 -0.254833 5 1 0 -1.893128 1.181547 -1.092694 6 6 0 -1.348959 -0.736368 -0.254877 7 1 0 -1.888827 -1.187954 -1.092844 8 6 0 -0.755226 -1.507076 0.660255 9 1 0 -0.206425 -1.118150 1.506579 10 1 0 -0.774500 -2.586262 0.624468 11 6 0 2.011212 0.667185 -0.421982 12 1 0 1.587890 1.261067 -1.221044 13 1 0 2.424350 1.266288 0.377365 14 6 0 2.013655 -0.660442 -0.421617 15 1 0 2.428995 -1.257579 0.378058 16 1 0 1.592526 -1.256316 -1.220354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335656 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479143 1.094338 0.000000 6 C 2.491111 2.799333 3.480778 1.468189 2.162512 7 H 3.405341 3.858730 4.289098 2.162512 2.369505 8 C 3.011642 2.811008 4.091004 2.491111 3.405341 9 H 2.811008 2.235675 3.848961 2.799333 3.858730 10 H 4.091004 3.848961 5.169945 3.480778 4.289098 11 C 3.090994 2.975895 3.546605 3.367532 3.994783 12 H 3.018777 3.269970 3.283111 3.139102 3.484291 13 H 3.206151 2.870074 3.476600 3.865583 4.561673 14 C 3.681445 3.438569 4.409383 3.645654 4.371066 15 H 4.228625 3.725485 5.013577 4.318652 5.176215 16 H 4.085996 4.039819 4.877962 3.681369 4.255497 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335656 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804489 0.000000 11 C 3.645358 4.370572 3.681281 3.438704 4.409100 12 H 3.680803 4.254609 4.085596 4.039823 4.877370 13 H 4.318359 5.175742 4.228626 3.725808 5.013565 14 C 3.367602 3.994770 3.090945 2.975936 3.546391 15 H 3.865903 4.562016 3.206423 2.870268 3.476851 16 H 3.139239 3.484357 3.018527 3.269782 3.282519 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804051 0.000000 14 C 1.327629 2.124278 2.125871 0.000000 15 H 2.125870 3.099704 2.523872 1.081000 0.000000 16 H 2.124277 2.517388 3.099704 1.081849 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816060 2.4347170 1.7612621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7263185921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -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) = 0.726237720081E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490216 -0.000006700 0.000069236 2 1 -0.000035262 -0.000000751 0.000001233 3 1 -0.000044578 -0.000000862 0.000008768 4 6 -0.000550966 -0.000002677 0.000097397 5 1 -0.000052620 -0.000000033 0.000013373 6 6 -0.000550917 0.000000772 0.000097291 7 1 -0.000052581 -0.000000145 0.000013331 8 6 -0.000490590 0.000004916 0.000069335 9 1 -0.000035330 0.000000618 0.000001280 10 1 -0.000044604 0.000000700 0.000008762 11 6 0.001002058 0.000028336 -0.000163216 12 1 0.000051316 -0.000016532 0.000044146 13 1 0.000120489 -0.000015787 -0.000070997 14 6 0.001002122 -0.000024785 -0.000163113 15 1 0.000120427 0.000016190 -0.000070987 16 1 0.000051253 0.000016741 0.000044159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002122 RMS 0.000259870 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 37 Maximum DWI gradient std dev = 0.020419890 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 = 7.31492 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770122 1.504399 0.661317 2 1 0 -0.217294 1.117287 1.505858 3 1 0 -0.793953 2.583526 0.626259 4 6 0 -1.362971 0.731805 -0.252739 5 1 0 -1.906682 1.181568 -1.089208 6 6 0 -1.360381 -0.736394 -0.252785 7 1 0 -1.902368 -1.188020 -1.089370 8 6 0 -0.764960 -1.506949 0.661321 9 1 0 -0.213642 -1.117944 1.505977 10 1 0 -0.784982 -2.586152 0.626193 11 6 0 2.031571 0.667205 -0.425028 12 1 0 1.594552 1.261069 -1.216780 13 1 0 2.458378 1.266314 0.367167 14 6 0 2.034014 -0.660389 -0.424661 15 1 0 2.463023 -1.257485 0.367864 16 1 0 1.599186 -1.256294 -1.216087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804463 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479209 1.094344 0.000000 6 C 2.491013 2.799216 3.480723 1.468202 2.162551 7 H 3.405291 3.858642 4.289117 2.162551 2.369592 8 C 3.011353 2.810658 4.090728 2.491012 3.405291 9 H 2.810658 2.235234 3.848577 2.799216 3.858643 10 H 4.090728 3.848576 5.169686 3.480723 4.289117 11 C 3.119379 2.998048 3.572266 3.399526 4.026852 12 H 3.029545 3.273564 3.294032 3.155383 3.504459 13 H 3.250603 2.911709 3.518499 3.908029 4.602386 14 C 3.705244 3.457662 4.429991 3.675224 4.400399 15 H 4.262316 3.757482 5.042621 4.356679 5.212135 16 H 4.093860 4.042582 4.885240 3.695261 4.272046 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133972 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.674928 4.399896 3.705089 3.457820 4.429714 12 H 3.694696 4.271150 4.093469 4.042607 4.884653 13 H 4.356386 5.211656 4.262326 3.757827 5.042615 14 C 3.399593 4.026826 3.119339 2.998112 3.572057 15 H 3.908344 4.602715 3.250880 2.911925 3.518753 16 H 3.155516 3.504511 3.029303 3.273395 3.293444 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804193 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099750 2.523804 1.081050 0.000000 16 H 2.124283 2.517367 3.099750 1.081911 1.804193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842432 2.3930252 1.7389950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4689138604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.724865998428E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392359 -0.000005425 0.000030147 2 1 -0.000025353 -0.000000051 -0.000004851 3 1 -0.000035516 -0.000000669 0.000004841 4 6 -0.000495516 -0.000001266 0.000090299 5 1 -0.000050050 -0.000000386 0.000015352 6 6 -0.000495414 -0.000000432 0.000090154 7 1 -0.000050007 0.000000212 0.000015292 8 6 -0.000392702 0.000003983 0.000030258 9 1 -0.000025417 -0.000000041 -0.000004786 10 1 -0.000035535 0.000000537 0.000004831 11 6 0.000852757 0.000040940 -0.000116587 12 1 0.000045234 -0.000025279 0.000067485 13 1 0.000100978 -0.000024754 -0.000086719 14 6 0.000852877 -0.000037920 -0.000116494 15 1 0.000100884 0.000025073 -0.000086714 16 1 0.000045140 0.000025480 0.000067492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852877 RMS 0.000221861 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 = 0.036546210 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 = 7.57610 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779079 1.504271 0.661666 2 1 0 -0.222738 1.117118 1.503893 3 1 0 -0.803600 2.583411 0.627199 4 6 0 -1.374874 0.731789 -0.250521 5 1 0 -1.921781 1.181572 -1.084904 6 6 0 -1.372280 -0.736420 -0.250571 7 1 0 -1.917448 -1.188075 -1.085081 8 6 0 -0.773926 -1.506854 0.661672 9 1 0 -0.219111 -1.117797 1.504027 10 1 0 -0.794632 -2.586072 0.627130 11 6 0 2.051602 0.667226 -0.427470 12 1 0 1.597809 1.261045 -1.209889 13 1 0 2.495220 1.266354 0.355517 14 6 0 2.054044 -0.660339 -0.427102 15 1 0 2.499864 -1.257396 0.356217 16 1 0 1.602442 -1.256258 -1.209191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479269 1.094353 0.000000 6 C 2.490935 2.799141 3.480683 1.468211 2.162581 7 H 3.405252 3.858593 4.289134 2.162581 2.369652 8 C 3.011130 2.810405 4.090518 2.490935 3.405251 9 H 2.810405 2.234917 3.848297 2.799141 3.858594 10 H 4.090518 3.848297 5.169490 3.480683 4.289134 11 C 3.146365 3.017481 3.596703 3.431649 4.060116 12 H 3.035041 3.271042 3.300047 3.168177 3.522705 13 H 3.297175 2.954376 3.562396 3.953564 4.646708 14 C 3.727940 3.474454 4.449674 3.704953 4.430860 15 H 4.297856 3.790519 5.073273 4.397565 5.251317 16 H 4.097837 4.040423 4.889215 3.706182 4.287028 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097219 1.081086 0.000000 10 H 2.127263 2.479269 1.079969 1.804440 0.000000 11 C 3.704657 4.430344 3.727796 3.474640 4.449402 12 H 3.705615 4.286117 4.097454 4.040473 4.888632 13 H 4.397272 5.250827 4.297875 3.790889 5.073272 14 C 3.431712 4.060073 3.146336 3.017575 3.596499 15 H 3.953872 4.647019 3.297458 2.954620 3.562650 16 H 3.168305 3.522737 3.034807 3.270899 3.299461 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804403 0.000000 14 C 1.327567 2.124294 2.125859 0.000000 15 H 2.125858 3.099828 2.523754 1.081120 0.000000 16 H 2.124293 2.517307 3.099828 1.082001 1.804403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880831 2.3532029 1.7172756 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2230615293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.723678652500E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312579 -0.000006368 -0.000002993 2 1 -0.000017803 0.000000633 -0.000010891 3 1 -0.000028183 -0.000000664 0.000001774 4 6 -0.000446776 0.000001276 0.000084803 5 1 -0.000047026 -0.000000897 0.000017877 6 6 -0.000446615 -0.000002786 0.000084613 7 1 -0.000046980 0.000000727 0.000017790 8 6 -0.000312912 0.000005197 -0.000002860 9 1 -0.000017864 -0.000000693 -0.000010801 10 1 -0.000028194 0.000000557 0.000001760 11 6 0.000727826 0.000060440 -0.000077649 12 1 0.000046581 -0.000038609 0.000099280 13 1 0.000078102 -0.000038432 -0.000112209 14 6 0.000728022 -0.000057864 -0.000077558 15 1 0.000077961 0.000038649 -0.000112213 16 1 0.000046441 0.000038835 0.000099278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728022 RMS 0.000191639 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 = 0.064202063 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 = 7.83724 # 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 -0.787146 1.504170 0.661247 2 1 0 -0.226257 1.116997 1.500468 3 1 0 -0.812320 2.583322 0.627328 4 6 0 -1.387156 0.731771 -0.248206 5 1 0 -1.938360 1.181564 -1.079768 6 6 0 -1.384556 -0.736445 -0.248262 7 1 0 -1.933999 -1.188122 -1.079967 8 6 0 -0.782003 -1.506783 0.661256 9 1 0 -0.222662 -1.117691 1.500623 10 1 0 -0.803353 -2.586015 0.627254 11 6 0 2.071093 0.667248 -0.429233 12 1 0 1.596998 1.260993 -1.199754 13 1 0 2.535095 1.266409 0.341958 14 6 0 2.073535 -0.660293 -0.428863 15 1 0 2.539738 -1.257312 0.342661 16 1 0 1.601629 -1.256206 -1.199054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804426 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490876 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010958 2.810223 4.090358 2.490875 3.405222 9 H 2.810223 2.234691 3.848095 2.799100 3.858576 10 H 4.090358 3.848095 5.169344 3.480655 4.289150 11 C 3.171611 3.033783 3.619631 3.463585 4.094317 12 H 3.034238 3.261318 3.300241 3.176585 3.538285 13 H 3.346007 2.998255 3.608446 4.002272 4.694710 14 C 3.749231 3.488570 4.468191 3.734549 4.462220 15 H 4.335370 3.824733 5.105663 4.441404 5.293843 16 H 4.097151 4.032453 4.889253 3.713355 4.299823 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804425 0.000000 11 C 3.734249 4.461683 3.749098 3.488791 4.467922 12 H 3.712783 4.298890 4.096778 4.032535 4.888671 13 H 4.441109 5.293335 4.335399 3.825136 5.105663 14 C 3.463641 4.094248 3.171593 3.033916 3.619429 15 H 4.002571 4.694995 3.346296 2.998536 3.608697 16 H 3.176706 3.538289 3.034014 3.261208 3.299656 11 12 13 14 15 11 C 0.000000 12 H 1.082128 0.000000 13 H 1.081215 1.804697 0.000000 14 C 1.327543 2.124311 2.125884 0.000000 15 H 2.125883 3.099945 2.523725 1.081215 0.000000 16 H 2.124311 2.517204 3.099946 1.082128 1.804698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932916 2.3155821 1.6963030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9919543312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000192 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) = 0.722634996719E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248687 -0.000009318 -0.000031577 2 1 -0.000012459 0.000001365 -0.000017061 3 1 -0.000022301 -0.000000817 -0.000000634 4 6 -0.000404487 0.000004977 0.000081252 5 1 -0.000043573 -0.000001593 0.000021086 6 6 -0.000404259 -0.000006310 0.000081002 7 1 -0.000043528 0.000001424 0.000020958 8 6 -0.000249024 0.000008352 -0.000031411 9 1 -0.000012512 -0.000001397 -0.000016930 10 1 -0.000022305 0.000000728 -0.000000654 11 6 0.000624746 0.000088911 -0.000045251 12 1 0.000057884 -0.000057911 0.000141731 13 1 0.000048997 -0.000058227 -0.000149528 14 6 0.000625051 -0.000086701 -0.000045156 15 1 0.000048785 0.000058312 -0.000149543 16 1 0.000057673 0.000058205 0.000141717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625051 RMS 0.000169756 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 = 0.105796832 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 = 8.09834 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794225 1.504091 0.660042 2 1 0 -0.227779 1.116912 1.495557 3 1 0 -0.820029 2.583254 0.626648 4 6 0 -1.399666 0.731753 -0.245828 5 1 0 -1.956228 1.181545 -1.073831 6 6 0 -1.397057 -0.736469 -0.245892 7 1 0 -1.951828 -1.188164 -1.074060 8 6 0 -0.789093 -1.506730 0.660056 9 1 0 -0.224227 -1.117615 1.495740 10 1 0 -0.811060 -2.585975 0.626568 11 6 0 2.089807 0.667271 -0.430268 12 1 0 1.591692 1.260908 -1.185806 13 1 0 2.577935 1.266479 0.326022 14 6 0 2.092248 -0.660249 -0.429896 15 1 0 2.582577 -1.257234 0.326729 16 1 0 1.596322 -1.256137 -1.185102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804417 0.000000 4 C 1.335540 2.134031 2.127264 0.000000 5 H 2.112014 3.097332 2.479388 1.094378 0.000000 6 C 2.490830 2.799085 3.480639 1.468224 2.162621 7 H 3.405201 3.858582 4.289169 2.162621 2.369713 8 C 3.010825 2.810095 4.090238 2.490829 3.405201 9 H 2.810095 2.234530 3.847952 2.799085 3.858583 10 H 4.090238 3.847952 5.169237 3.480639 4.289169 11 C 3.194790 3.046667 3.640771 3.494939 4.129050 12 H 3.026366 3.243596 3.293932 3.179903 3.550573 13 H 3.396983 3.043388 3.656560 4.053918 4.746097 14 C 3.768828 3.499742 4.485305 3.763644 4.494109 15 H 4.374791 3.860159 5.139749 4.488000 5.339471 16 H 4.091226 4.018040 4.884887 3.716165 4.309906 6 7 8 9 10 6 C 0.000000 7 H 1.094377 0.000000 8 C 1.335539 2.112013 0.000000 9 H 2.134031 3.097331 1.081135 0.000000 10 H 2.127264 2.479388 1.079988 1.804416 0.000000 11 C 3.763337 4.493543 3.768707 3.500011 4.485035 12 H 3.715586 4.308941 4.090864 4.018162 4.884304 13 H 4.487700 5.338938 4.374830 3.860603 5.139748 14 C 3.494985 4.128946 3.194785 3.046853 3.640568 15 H 4.054205 4.746347 3.397280 3.043719 3.656805 16 H 3.180014 3.550538 3.026154 3.243533 3.293342 11 12 13 14 15 11 C 0.000000 12 H 1.082295 0.000000 13 H 1.081339 1.805085 0.000000 14 C 1.327522 2.124336 2.125932 0.000000 15 H 2.125931 3.100105 2.523717 1.081338 0.000000 16 H 2.124336 2.517050 3.100106 1.082295 1.805085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999875 2.2805012 1.6762918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7788883512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721697953114E-01 A.U. after 11 cycles NFock= 10 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=1.28D-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 -0.000198737 -0.000013787 -0.000056363 2 1 -0.000009057 0.000002153 -0.000023271 3 1 -0.000017662 -0.000001082 -0.000002529 4 6 -0.000368352 0.000009620 0.000079622 5 1 -0.000039808 -0.000002444 0.000024872 6 6 -0.000368041 -0.000010782 0.000079282 7 1 -0.000039766 0.000002270 0.000024681 8 6 -0.000199100 0.000012962 -0.000056142 9 1 -0.000009099 -0.000002156 -0.000023074 10 1 -0.000017658 0.000001004 -0.000002560 11 6 0.000541226 0.000127039 -0.000018545 12 1 0.000081290 -0.000083641 0.000194758 13 1 0.000011207 -0.000084602 -0.000198497 14 6 0.000541669 -0.000125124 -0.000018439 15 1 0.000010901 0.000084516 -0.000198526 16 1 0.000080985 0.000084053 0.000194730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541669 RMS 0.000157542 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 = 0.169119212 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 = 8.35942 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800282 1.504029 0.658087 2 1 0 -0.227395 1.116856 1.489247 3 1 0 -0.826704 2.583204 0.625210 4 6 0 -1.412219 0.731733 -0.243422 5 1 0 -1.975070 1.181518 -1.067187 6 6 0 -1.409597 -0.736493 -0.243497 7 1 0 -1.970613 -1.188201 -1.067460 8 6 0 -0.795163 -1.506691 0.658109 9 1 0 -0.223902 -1.117560 1.489473 10 1 0 -0.817727 -2.585949 0.625120 11 6 0 2.107540 0.667293 -0.430578 12 1 0 1.581924 1.260791 -1.167658 13 1 0 2.623284 1.266563 0.307317 14 6 0 2.109981 -0.660209 -0.430205 15 1 0 2.627925 -1.257162 0.308026 16 1 0 1.586553 -1.256049 -1.166952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804413 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112040 3.097403 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405187 3.858608 4.289191 2.162635 2.369724 8 C 3.010724 2.810009 4.090148 2.490795 3.405186 9 H 2.810008 2.234419 3.847853 2.799091 3.858609 10 H 4.090149 3.847854 5.169161 3.480633 4.289191 11 C 3.215704 3.056102 3.659944 3.525321 4.163821 12 H 3.011215 3.217686 3.280951 3.177894 3.559296 13 H 3.449672 3.089619 3.706348 4.107876 4.800141 14 C 3.786547 3.507932 4.500860 3.791871 4.526074 15 H 4.415804 3.896678 5.175275 4.536801 5.387572 16 H 4.079924 3.997059 4.876014 3.714407 4.317042 6 7 8 9 10 6 C 0.000000 7 H 1.094392 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.134074 3.097402 1.081170 0.000000 10 H 2.127274 2.479450 1.079999 1.804412 0.000000 11 C 3.791553 4.525463 3.786440 3.508264 4.500586 12 H 3.713814 4.316031 4.079574 3.997237 4.875427 13 H 4.536492 5.387000 4.415854 3.897179 5.175269 14 C 3.525352 4.163667 3.215714 3.056360 3.659735 15 H 4.108145 4.800341 3.449978 3.090019 3.706580 16 H 3.177990 3.559204 3.011019 3.217688 3.280353 11 12 13 14 15 11 C 0.000000 12 H 1.082497 0.000000 13 H 1.081482 1.805551 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125997 3.100298 2.523729 1.081482 0.000000 16 H 2.124363 2.516844 3.100298 1.082497 1.805552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081945 2.2481904 1.6574151 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5863535712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720835018568E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160881 -0.000018942 -0.000077341 2 1 -0.000007211 0.000002933 -0.000029075 3 1 -0.000014073 -0.000001390 -0.000004016 4 6 -0.000338015 0.000014620 0.000079406 5 1 -0.000035956 -0.000003349 0.000028802 6 6 -0.000337603 -0.000015604 0.000078945 7 1 -0.000035933 0.000003159 0.000028517 8 6 -0.000161279 0.000018193 -0.000077047 9 1 -0.000007226 -0.000002906 -0.000028783 10 1 -0.000014066 0.000001319 -0.000004059 11 6 0.000475032 0.000172511 0.000003015 12 1 0.000116931 -0.000114242 0.000254041 13 1 -0.000035728 -0.000115987 -0.000254744 14 6 0.000475642 -0.000170830 0.000003135 15 1 -0.000036147 0.000115691 -0.000254791 16 1 0.000116513 0.000114822 0.000253997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475642 RMS 0.000155779 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 = 0.247756598 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 = 8.62051 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805386 1.503982 0.655484 2 1 0 -0.225391 1.116826 1.481759 3 1 0 -0.832412 2.583169 0.623115 4 6 0 -1.424643 0.731714 -0.241020 5 1 0 -1.994496 1.181487 -1.059985 6 6 0 -1.422002 -0.736517 -0.241110 7 1 0 -1.989962 -1.188236 -1.060318 8 6 0 -0.800282 -1.506663 0.655515 9 1 0 -0.221973 -1.117525 1.482040 10 1 0 -0.823423 -2.585936 0.623011 11 6 0 2.124200 0.667315 -0.430235 12 1 0 1.568310 1.260641 -1.145235 13 1 0 2.670337 1.266658 0.285619 14 6 0 2.126640 -0.660171 -0.429861 15 1 0 2.674976 -1.257098 0.286331 16 1 0 1.572937 -1.255940 -1.144526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081210 0.000000 3 H 1.080010 1.804414 0.000000 4 C 1.335514 2.134124 2.127287 0.000000 5 H 2.112065 3.097479 2.479511 1.094409 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405178 3.858649 4.289214 2.162647 2.369727 8 C 3.010650 2.809959 4.090086 2.490770 3.405177 9 H 2.809959 2.234353 3.847795 2.799114 3.858650 10 H 4.090087 3.847796 5.169113 3.480635 4.289214 11 C 3.234389 3.062411 3.677173 3.554468 4.198168 12 H 2.989353 3.184202 3.261841 3.170983 3.564704 13 H 3.503394 3.136629 3.757174 4.163217 4.855777 14 C 3.802409 3.513411 4.514865 3.818982 4.557689 15 H 4.457887 3.934043 5.211799 4.586977 5.437208 16 H 4.063696 3.970060 4.863026 3.708447 4.321432 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335514 2.112064 0.000000 9 H 2.134124 3.097477 1.081209 0.000000 10 H 2.127287 2.479511 1.080010 1.804412 0.000000 11 C 3.818647 4.557016 3.802319 3.513826 4.514582 12 H 3.707836 4.320359 4.063361 3.970310 4.862431 13 H 4.586654 5.436583 4.457951 3.934616 5.211782 14 C 3.554479 4.197945 3.234419 3.062763 3.676953 15 H 4.163464 4.855909 3.503712 3.137118 3.757388 16 H 3.171060 3.564536 2.989177 3.184291 3.261230 11 12 13 14 15 11 C 0.000000 12 H 1.082717 0.000000 13 H 1.081631 1.806057 0.000000 14 C 1.327488 2.124386 2.126073 0.000000 15 H 2.126073 3.100501 2.523761 1.081630 0.000000 16 H 2.124385 2.516586 3.100501 1.082717 1.806058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178116 2.2186429 1.6397342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4149642780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720020096316E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133317 -0.000023726 -0.000093902 2 1 -0.000006407 0.000003590 -0.000033809 3 1 -0.000011407 -0.000001665 -0.000005139 4 6 -0.000312950 0.000019163 0.000079746 5 1 -0.000032343 -0.000004155 0.000032230 6 6 -0.000312429 -0.000019971 0.000079135 7 1 -0.000032343 0.000003942 0.000031831 8 6 -0.000133767 0.000023004 -0.000093511 9 1 -0.000006389 -0.000003532 -0.000033403 10 1 -0.000011396 0.000001596 -0.000005197 11 6 0.000423921 0.000219738 0.000019701 12 1 0.000161725 -0.000145946 0.000311103 13 1 -0.000089126 -0.000148592 -0.000309803 14 6 0.000424697 -0.000218236 0.000019842 15 1 -0.000089662 0.000148065 -0.000309866 16 1 0.000161192 0.000146726 0.000311042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424697 RMS 0.000162492 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 = 0.332497205 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 = 8.88164 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809711 1.503949 0.652382 2 1 0 -0.222199 1.116819 1.473398 3 1 0 -0.837326 2.583148 0.620510 4 6 0 -1.436829 0.731696 -0.238639 5 1 0 -2.014138 1.181452 -1.052395 6 6 0 -1.434164 -0.736541 -0.238749 7 1 0 -2.009503 -1.188267 -1.052807 8 6 0 -0.804627 -1.506645 0.652425 9 1 0 -0.218878 -1.117510 1.473751 10 1 0 -0.828319 -2.585933 0.620388 11 6 0 2.139862 0.667335 -0.429372 12 1 0 1.551979 1.260465 -1.118818 13 1 0 2.718113 1.266761 0.260935 14 6 0 2.142301 -0.660136 -0.428996 15 1 0 2.722751 -1.257042 0.261650 16 1 0 1.556604 -1.255813 -1.118107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081252 0.000000 3 H 1.080023 1.804417 0.000000 4 C 1.335504 2.134179 2.127303 0.000000 5 H 2.112088 3.097556 2.479567 1.094424 0.000000 6 C 2.490753 2.799151 3.480643 1.468239 2.162657 7 H 3.405172 3.858703 4.289238 2.162657 2.369723 8 C 3.010599 2.809943 4.090049 2.490753 3.405172 9 H 2.809942 2.234331 3.847774 2.799151 3.858704 10 H 4.090049 3.847776 5.169089 3.480643 4.289238 11 C 3.251169 3.066252 3.692728 3.582352 4.231807 12 H 2.962097 3.144507 3.237828 3.160267 3.567611 13 H 3.557391 3.184020 3.808322 4.218936 4.911855 14 C 3.816677 3.516750 4.527531 3.844946 4.588688 15 H 4.500447 3.971936 5.248808 4.637615 5.487356 16 H 4.043558 3.938199 4.846783 3.699229 4.323746 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335504 2.112086 0.000000 9 H 2.134177 3.097554 1.081251 0.000000 10 H 2.127303 2.479566 1.080023 1.804415 0.000000 11 C 3.844589 4.587936 3.816607 3.517272 4.527234 12 H 3.698595 4.322592 4.043241 3.938542 4.846177 13 H 4.637274 5.486660 4.500527 3.972604 5.248775 14 C 3.582336 4.231494 3.251220 3.066725 3.692490 15 H 4.219154 4.911899 3.557724 3.184625 3.808509 16 H 3.160317 3.567345 2.961944 3.144708 3.237197 11 12 13 14 15 11 C 0.000000 12 H 1.082933 0.000000 13 H 1.081762 1.806551 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100683 2.523807 1.081762 0.000000 16 H 2.124392 2.516282 3.100683 1.082933 1.806551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286208 2.1915472 1.6231546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2628187775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -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) = 0.719235472152E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-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 -0.000114492 -0.000027285 -0.000105228 2 1 -0.000006233 0.000004031 -0.000036897 3 1 -0.000009540 -0.000001850 -0.000005912 4 6 -0.000292336 0.000022568 0.000079830 5 1 -0.000029186 -0.000004736 0.000034594 6 6 -0.000291695 -0.000023197 0.000079034 7 1 -0.000029213 0.000004493 0.000034055 8 6 -0.000114998 0.000026540 -0.000104718 9 1 -0.000006180 -0.000003939 -0.000036352 10 1 -0.000009524 0.000001779 -0.000005989 11 6 0.000385664 0.000261665 0.000031553 12 1 0.000209834 -0.000173979 0.000356274 13 1 -0.000143623 -0.000177641 -0.000354045 14 6 0.000386582 -0.000260298 0.000031717 15 1 -0.000144263 0.000176882 -0.000354121 16 1 0.000209200 0.000174968 0.000356204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386582 RMS 0.000172911 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 = 0.000000714 at pt 19 Maximum DWI gradient std dev = 0.419560105 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 -0.809661 1.503947 0.652434 2 1 0 -0.222482 1.116816 1.473639 3 1 0 -0.837247 2.583147 0.620550 4 6 0 -1.436464 0.731698 -0.238764 5 1 0 -2.013465 1.181455 -1.052687 6 6 0 -1.433799 -0.736541 -0.238874 7 1 0 -2.008833 -1.188268 -1.053097 8 6 0 -0.804576 -1.506643 0.652477 9 1 0 -0.219158 -1.117508 1.473990 10 1 0 -0.828241 -2.585932 0.620429 11 6 0 2.139473 0.667335 -0.429308 12 1 0 1.550631 1.260442 -1.116759 13 1 0 2.718685 1.266752 0.258990 14 6 0 2.141912 -0.660138 -0.428932 15 1 0 2.723323 -1.257032 0.259705 16 1 0 1.555256 -1.255793 -1.116048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804390 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094387 0.000000 6 C 2.490735 2.799092 3.480634 1.468241 2.162640 7 H 3.405125 3.858608 4.289206 2.162641 2.369728 8 C 3.010594 2.809925 4.090045 2.490735 3.405124 9 H 2.809924 2.234327 3.847758 2.799093 3.858609 10 H 4.090046 3.847759 5.169087 3.480634 4.289205 11 C 3.250766 3.066280 3.692344 3.581588 4.230817 12 H 2.959784 3.142407 3.235700 3.158035 3.565547 13 H 3.558130 3.185642 3.808973 4.218922 4.911315 14 C 3.816333 3.516774 4.527218 3.844235 4.587776 15 H 4.501024 3.973230 5.249271 4.637601 5.486871 16 H 4.041847 3.936509 4.845339 3.697314 4.322032 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081214 0.000000 10 H 2.127286 2.479506 1.080024 1.804388 0.000000 11 C 3.843879 4.587027 3.816263 3.517293 4.526921 12 H 3.696681 4.320882 4.041529 3.936850 4.844734 13 H 4.637260 5.486176 4.501103 3.973896 5.249238 14 C 3.581573 4.230507 3.250817 3.066750 3.692107 15 H 4.219141 4.911362 3.558461 3.186244 3.809160 16 H 3.158086 3.565284 2.959631 3.142605 3.235070 11 12 13 14 15 11 C 0.000000 12 H 1.082173 0.000000 13 H 1.080992 1.804737 0.000000 14 C 1.327475 2.123993 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123992 2.516240 3.099602 1.082173 1.804737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288269 2.1923225 1.6235492 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2741081309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.719220658857E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103772 -0.000000730 -0.000083861 2 1 0.000007435 0.000000030 -0.000018546 3 1 -0.000009933 -0.000000031 -0.000006008 4 6 -0.000306965 -0.000000403 0.000059849 5 1 -0.000041874 -0.000000091 0.000016472 6 6 -0.000306244 -0.000000656 0.000059264 7 1 -0.000041630 -0.000000051 0.000016278 8 6 -0.000104301 0.000000340 -0.000083509 9 1 0.000007202 -0.000000010 -0.000018366 10 1 -0.000009886 -0.000000005 -0.000006053 11 6 0.000389316 0.000001004 0.000027642 12 1 -0.000037588 -0.000000822 0.000063590 13 1 0.000103275 -0.000000186 -0.000059019 14 6 0.000389290 0.000000371 0.000027683 15 1 0.000103269 0.000000527 -0.000059013 16 1 -0.000037595 0.000000713 0.000063596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389316 RMS 0.000109896 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 = 0.0007628697 Magnitude of analytic gradient = 0.0007613797 Magnitude of difference = 0.0000048266 Angle between gradients (degrees)= 0.3451 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 = 0.692283033 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 = 9.14282 # 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 -0.813532 1.503927 0.648954 2 1 0 -0.218360 1.116836 1.464510 3 1 0 -0.841710 2.583140 0.617557 4 6 0 -1.448763 0.731679 -0.236292 5 1 0 -2.033718 1.181415 -1.044601 6 6 0 -1.446064 -0.736565 -0.236429 7 1 0 -2.028951 -1.188297 -1.045116 8 6 0 -0.808471 -1.506638 0.649013 9 1 0 -0.215164 -1.117516 1.464958 10 1 0 -0.832677 -2.585941 0.617411 11 6 0 2.154781 0.667354 -0.428148 12 1 0 1.534437 1.260272 -1.089011 13 1 0 2.765629 1.266869 0.233534 14 6 0 2.157219 -0.660103 -0.427770 15 1 0 2.770263 -1.256993 0.234253 16 1 0 1.539058 -1.255671 -1.088295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080037 1.804423 0.000000 4 C 1.335495 2.134236 2.127317 0.000000 5 H 2.112107 3.097633 2.479614 1.094439 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 H 3.405171 3.858769 4.289261 2.162665 2.369716 8 C 3.010569 2.809961 4.090034 2.490743 3.405170 9 H 2.809959 2.234354 3.847792 2.799204 3.858770 10 H 4.090034 3.847794 5.169089 3.480657 4.289260 11 C 3.266632 3.068548 3.707114 3.609221 4.264715 12 H 2.931356 3.100539 3.210674 3.147383 3.569302 13 H 3.610978 3.231409 3.859136 4.274139 4.967359 14 C 3.829846 3.518751 4.539262 3.869990 4.619049 15 H 4.542934 4.010046 5.285820 4.687900 5.537105 16 H 4.020957 3.903091 4.828504 3.688162 4.325046 6 7 8 9 10 6 C 0.000000 7 H 1.094438 0.000000 8 C 1.335495 2.112105 0.000000 9 H 2.134235 3.097629 1.081293 0.000000 10 H 2.127318 2.479613 1.080037 1.804420 0.000000 11 C 3.869604 4.618193 3.829801 3.519411 4.538946 12 H 3.687498 4.323789 4.020663 3.903554 4.827884 13 H 4.687533 5.536315 4.543033 4.010838 5.285765 14 C 3.609170 4.264285 3.266711 3.069177 3.706850 15 H 4.274319 4.967289 3.611328 3.232161 3.859287 16 H 3.147396 3.568906 2.931232 3.100885 3.210013 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.081839 1.806932 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126195 3.100793 2.523866 1.081839 0.000000 16 H 2.124366 2.515947 3.100793 1.083106 1.806932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403134 2.1663000 1.6074244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1255526209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718472225827E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-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 -0.000103303 -0.000029565 -0.000110930 2 1 -0.000006611 0.000004263 -0.000038283 3 1 -0.000008371 -0.000001956 -0.000006324 4 6 -0.000274769 0.000024835 0.000079373 5 1 -0.000026355 -0.000005091 0.000035800 6 6 -0.000273986 -0.000025267 0.000078340 7 1 -0.000026418 0.000004804 0.000035085 8 6 -0.000103872 0.000028749 -0.000110276 9 1 -0.000006509 -0.000004131 -0.000037566 10 1 -0.000008351 0.000001877 -0.000006426 11 6 0.000358052 0.000285771 0.000038407 12 1 0.000247200 -0.000189792 0.000374655 13 1 -0.000185779 -0.000194485 -0.000372485 14 6 0.000359028 -0.000284503 0.000038591 15 1 -0.000186473 0.000193545 -0.000372557 16 1 0.000246515 0.000190946 0.000374596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374655 RMS 0.000179054 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 = 0.000000883 at pt 24 Maximum DWI gradient std dev = 0.461750937 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 -0.813488 1.503925 0.649030 2 1 0 -0.218726 1.116833 1.464831 3 1 0 -0.841634 2.583139 0.617618 4 6 0 -1.448322 0.731680 -0.236451 5 1 0 -2.032896 1.181419 -1.044980 6 6 0 -1.445625 -0.736565 -0.236587 7 1 0 -2.028134 -1.188298 -1.045493 8 6 0 -0.808426 -1.506635 0.649089 9 1 0 -0.215525 -1.117514 1.465277 10 1 0 -0.832603 -2.585940 0.617473 11 6 0 2.154328 0.667354 -0.428076 12 1 0 1.533046 1.260247 -1.086717 13 1 0 2.766121 1.266858 0.231362 14 6 0 2.156765 -0.660104 -0.427698 15 1 0 2.770756 -1.256981 0.232081 16 1 0 1.537666 -1.255649 -1.086002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081255 0.000000 3 H 1.080038 1.804394 0.000000 4 C 1.335460 2.134153 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799140 3.480647 1.468248 2.162648 7 H 3.405119 3.858667 4.289225 2.162648 2.369722 8 C 3.010564 2.809941 4.090030 2.490724 3.405118 9 H 2.809940 2.234350 3.847775 2.799141 3.858668 10 H 4.090031 3.847777 5.169086 3.480647 4.289224 11 C 3.266181 3.068634 3.706682 3.608316 4.263528 12 H 2.928894 3.098334 3.208412 3.144978 3.567057 13 H 3.611683 3.233152 3.859753 4.273968 4.966580 14 C 3.829461 3.518826 4.538911 3.869147 4.617955 15 H 4.543485 4.011443 5.286258 4.687741 5.536402 16 H 4.019143 3.901325 4.826975 3.686101 4.323181 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134153 3.097504 1.081254 0.000000 10 H 2.127299 2.479547 1.080038 1.804392 0.000000 11 C 3.868761 4.617103 3.829416 3.519480 4.538595 12 H 3.685439 4.321929 4.018849 3.901785 4.826356 13 H 4.687375 5.535615 4.543583 4.012230 5.286204 14 C 3.608266 4.263103 3.266259 3.069257 3.706420 15 H 4.274149 4.966514 3.612031 3.233898 3.859903 16 H 3.144993 3.566667 2.928768 3.098675 3.207752 11 12 13 14 15 11 C 0.000000 12 H 1.082276 0.000000 13 H 1.080997 1.804952 0.000000 14 C 1.327460 2.123931 2.125760 0.000000 15 H 2.125760 3.099612 2.523844 1.080997 0.000000 16 H 2.123930 2.515901 3.099611 1.082276 1.804952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404956 2.1671802 1.6078832 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1381293647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.718454758918E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091148 -0.000000470 -0.000087100 2 1 0.000008033 0.000000085 -0.000018736 3 1 -0.000008770 -0.000000008 -0.000006368 4 6 -0.000291284 -0.000000331 0.000057472 5 1 -0.000040206 -0.000000097 0.000016280 6 6 -0.000290376 -0.000000671 0.000056729 7 1 -0.000039902 -0.000000040 0.000016033 8 6 -0.000091775 0.000000123 -0.000086663 9 1 0.000007747 -0.000000062 -0.000018511 10 1 -0.000008708 -0.000000025 -0.000006425 11 6 0.000362077 0.000001153 0.000033233 12 1 -0.000037664 -0.000000977 0.000068667 13 1 0.000098814 -0.000000338 -0.000063298 14 6 0.000362033 0.000000126 0.000033297 15 1 0.000098804 0.000000660 -0.000063288 16 1 -0.000037676 0.000000871 0.000068677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362077 RMS 0.000103731 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 = 0.0007208750 Magnitude of analytic gradient = 0.0007186727 Magnitude of difference = 0.0000063702 Angle between gradients (degrees)= 0.4758 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000996 at pt 90 Maximum DWI gradient std dev = 0.765092123 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.40403 # 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 -0.817124 1.503915 0.645376 2 1 0 -0.214371 1.116876 1.455424 3 1 0 -0.845832 2.583142 0.614423 4 6 0 -1.460481 0.731663 -0.233965 5 1 0 -2.053054 1.181378 -1.036736 6 6 0 -1.457739 -0.736589 -0.234136 7 1 0 -2.048118 -1.188325 -1.037387 8 6 0 -0.812091 -1.506639 0.645455 9 1 0 -0.211332 -1.117544 1.455995 10 1 0 -0.836765 -2.585959 0.614245 11 6 0 2.169269 0.667373 -0.426749 12 1 0 1.516941 1.260070 -1.056546 13 1 0 2.812258 1.266976 0.203762 14 6 0 2.171704 -0.660070 -0.426368 15 1 0 2.816888 -1.256948 0.204487 16 1 0 1.521555 -1.255519 -1.055824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080053 1.804429 0.000000 4 C 1.335485 2.134294 2.127330 0.000000 5 H 2.112120 3.097705 2.479648 1.094453 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162674 7 H 3.405171 3.858845 4.289281 2.162674 2.369708 8 C 3.010558 2.810009 4.090038 2.490740 3.405171 9 H 2.810006 2.234422 3.847846 2.799269 3.858846 10 H 4.090039 3.847849 5.169109 3.480675 4.289280 11 C 3.281432 3.070239 3.720893 3.635434 4.297009 12 H 2.898941 3.054167 3.182036 3.133830 3.570917 13 H 3.663820 3.278669 3.909291 4.328332 5.021695 14 C 3.842467 3.520231 4.550516 3.894445 4.648877 15 H 4.585061 4.048260 5.322580 4.737372 5.585910 16 H 3.997246 3.866272 4.809320 3.676531 4.326275 6 7 8 9 10 6 C 0.000000 7 H 1.094452 0.000000 8 C 1.335485 2.112118 0.000000 9 H 2.134292 3.097700 1.081333 0.000000 10 H 2.127330 2.479647 1.080053 1.804425 0.000000 11 C 3.894020 4.647886 3.842454 3.521068 4.550173 12 H 3.675831 4.324887 3.996984 3.866891 4.808681 13 H 4.736972 5.584999 4.585188 4.049213 5.322497 14 C 3.635336 4.296428 3.281542 3.071064 3.720592 15 H 4.328464 5.021478 3.664190 3.279607 3.909392 16 H 3.133793 3.570353 2.898848 3.054697 3.181333 11 12 13 14 15 11 C 0.000000 12 H 1.083267 0.000000 13 H 1.081899 1.807283 0.000000 14 C 1.327445 2.124330 2.126237 0.000000 15 H 2.126236 3.100879 2.523929 1.081898 0.000000 16 H 2.124330 2.515593 3.100879 1.083267 1.807283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525571 2.1422361 1.5922488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9976467849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -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) = 0.717732499526E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-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 -0.000098434 -0.000029855 -0.000110154 2 1 -0.000007170 0.000004204 -0.000037487 3 1 -0.000007814 -0.000001924 -0.000006350 4 6 -0.000259446 0.000025331 0.000077556 5 1 -0.000024052 -0.000005111 0.000035360 6 6 -0.000258498 -0.000025558 0.000076244 7 1 -0.000024148 0.000004774 0.000034447 8 6 -0.000099075 0.000028929 -0.000109337 9 1 -0.000007021 -0.000004030 -0.000036582 10 1 -0.000007786 0.000001836 -0.000006481 11 6 0.000339071 0.000303660 0.000040210 12 1 0.000283935 -0.000201350 0.000380812 13 1 -0.000226058 -0.000207250 -0.000379696 14 6 0.000340052 -0.000302462 0.000040428 15 1 -0.000226782 0.000206127 -0.000379752 16 1 0.000283227 0.000202679 0.000380783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380812 RMS 0.000184034 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 = 0.511279509 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 -0.817084 1.503913 0.645475 2 1 0 -0.214803 1.116874 1.455820 3 1 0 -0.845757 2.583142 0.614502 4 6 0 -1.459979 0.731664 -0.234152 5 1 0 -2.052112 1.181382 -1.037191 6 6 0 -1.457240 -0.736589 -0.234322 7 1 0 -2.047184 -1.188326 -1.037838 8 6 0 -0.812050 -1.506637 0.645553 9 1 0 -0.211757 -1.117544 1.456388 10 1 0 -0.836691 -2.585958 0.614325 11 6 0 2.168762 0.667372 -0.426674 12 1 0 1.515528 1.260046 -1.054035 13 1 0 2.812672 1.266964 0.201367 14 6 0 2.171197 -0.660072 -0.426292 15 1 0 2.817302 -1.256935 0.202092 16 1 0 1.520142 -1.255498 -1.053312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081296 0.000000 3 H 1.080054 1.804400 0.000000 4 C 1.335449 2.134211 2.127310 0.000000 5 H 2.112034 3.097575 2.479579 1.094413 0.000000 6 C 2.490721 2.799206 3.480664 1.468256 2.162657 7 H 3.405120 3.858743 4.289245 2.162657 2.369713 8 C 3.010554 2.809990 4.090036 2.490720 3.405118 9 H 2.809989 2.234420 3.847831 2.799206 3.858744 10 H 4.090037 3.847834 5.169108 3.480664 4.289243 11 C 3.280941 3.070377 3.720422 3.634413 4.295662 12 H 2.896356 3.051871 3.179664 3.131300 3.568547 13 H 3.664492 3.280516 3.909873 4.328022 5.020705 14 C 3.842048 3.520352 4.550131 3.893493 4.647632 15 H 4.585589 4.049748 5.322994 4.737085 5.585016 16 H 3.995353 3.864444 4.807726 3.674365 4.324308 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097575 1.081295 0.000000 10 H 2.127311 2.479579 1.080054 1.804398 0.000000 11 C 3.893070 4.646648 3.842034 3.521181 4.549789 12 H 3.673667 4.322928 3.995091 3.865058 4.807090 13 H 4.736686 5.584109 4.585714 4.050694 5.322912 14 C 3.634317 4.295087 3.281049 3.071194 3.720123 15 H 4.328155 5.020494 3.664860 3.281445 3.909975 16 H 3.131265 3.567992 2.896262 3.052393 3.178963 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805177 0.000000 14 C 1.327446 2.123868 2.125773 0.000000 15 H 2.125773 3.099624 2.523903 1.081002 0.000000 16 H 2.123867 2.515548 3.099623 1.082385 1.805177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527112 2.1431962 1.5927581 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0111982397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.717712954084E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086058 -0.000000266 -0.000085315 2 1 0.000007512 0.000000135 -0.000018134 3 1 -0.000008222 0.000000011 -0.000006328 4 6 -0.000276682 -0.000000262 0.000055326 5 1 -0.000038137 -0.000000100 0.000015737 6 6 -0.000275549 -0.000000687 0.000054386 7 1 -0.000037761 -0.000000029 0.000015427 8 6 -0.000086801 -0.000000065 -0.000084782 9 1 0.000007162 -0.000000114 -0.000017852 10 1 -0.000008141 -0.000000042 -0.000006401 11 6 0.000343343 0.000001354 0.000033620 12 1 -0.000034346 -0.000001122 0.000071037 13 1 0.000092400 -0.000000527 -0.000065767 14 6 0.000343261 -0.000000140 0.000033737 15 1 0.000092384 0.000000825 -0.000065748 16 1 -0.000034366 0.000001030 0.000071056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343343 RMS 0.000098785 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 = 0.0006872936 Magnitude of analytic gradient = 0.0006844019 Magnitude of difference = 0.0000079303 Angle between gradients (degrees)= 0.6169 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 = 0.821676488 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.66521 # 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 -0.820800 1.503910 0.641822 2 1 0 -0.210729 1.116936 1.446454 3 1 0 -0.849998 2.583153 0.611273 4 6 0 -1.472094 0.731648 -0.231631 5 1 0 -2.072074 1.181341 -1.028912 6 6 0 -1.469297 -0.736614 -0.231848 7 1 0 -2.066919 -1.188353 -1.029741 8 6 0 -0.815803 -1.506649 0.641927 9 1 0 -0.207892 -1.117595 1.447187 10 1 0 -0.840883 -2.585986 0.611053 11 6 0 2.183740 0.667391 -0.425375 12 1 0 1.500921 1.259875 -1.022400 13 1 0 2.857411 1.267079 0.172183 14 6 0 2.186170 -0.660037 -0.424987 15 1 0 2.862031 -1.256904 0.172922 16 1 0 1.505524 -1.255366 -1.021664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081374 0.000000 3 H 1.080070 1.804435 0.000000 4 C 1.335475 2.134352 2.127337 0.000000 5 H 2.112129 3.097772 2.479668 1.094466 0.000000 6 C 2.490742 2.799346 3.480695 1.468264 2.162684 7 H 3.405174 3.858930 4.289298 2.162683 2.369699 8 C 3.010563 2.810085 4.090059 2.490741 3.405174 9 H 2.810081 2.234533 3.847933 2.799345 3.858931 10 H 4.090061 3.847937 5.169147 3.480695 4.289297 11 C 3.296352 3.072347 3.734749 3.661528 4.329013 12 H 2.866981 3.007560 3.153850 3.121403 3.573863 13 H 3.715627 3.325627 3.958501 4.381137 5.074426 14 C 3.855207 3.522081 4.561845 3.918810 4.678466 15 H 4.626576 4.086423 5.358857 4.785670 5.633368 16 H 3.973987 3.829484 4.790532 3.665868 4.328603 6 7 8 9 10 6 C 0.000000 7 H 1.094465 0.000000 8 C 1.335474 2.112126 0.000000 9 H 2.134349 3.097766 1.081370 0.000000 10 H 2.127337 2.479667 1.080070 1.804430 0.000000 11 C 3.918337 4.677301 3.855235 3.523148 4.561468 12 H 3.665124 4.327049 3.973770 3.830309 4.789871 13 H 4.785230 5.632299 4.626740 4.087590 5.358740 14 C 3.661367 4.328234 3.296498 3.073423 3.734396 15 H 4.381204 5.074017 3.716019 3.326798 3.958534 16 H 3.121294 3.573081 2.866921 3.008322 3.153084 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807525 0.000000 14 C 1.327431 2.124272 2.126254 0.000000 15 H 2.126253 3.100902 2.523988 1.081912 0.000000 16 H 2.124272 2.515246 3.100903 1.083383 1.807525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649821 2.1185617 1.5772562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8725224598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717022450483E-01 A.U. after 11 cycles NFock= 10 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=1.53D-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=2.18D-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 -0.000098718 -0.000028715 -0.000103363 2 1 -0.000007986 0.000003935 -0.000034967 3 1 -0.000007745 -0.000001817 -0.000005998 4 6 -0.000244788 0.000024524 0.000074463 5 1 -0.000021953 -0.000004887 0.000033582 6 6 -0.000243642 -0.000024522 0.000072810 7 1 -0.000022087 0.000004489 0.000032433 8 6 -0.000099438 0.000027638 -0.000102361 9 1 -0.000007784 -0.000003714 -0.000033839 10 1 -0.000007706 0.000001716 -0.000006165 11 6 0.000326165 0.000306137 0.000037072 12 1 0.000307332 -0.000202456 0.000365961 13 1 -0.000252328 -0.000209486 -0.000366478 14 6 0.000327040 -0.000304987 0.000037340 15 1 -0.000253023 0.000208212 -0.000366484 16 1 0.000306662 0.000203933 0.000365997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366484 RMS 0.000182858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552752024 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 -0.820758 1.503909 0.641934 2 1 0 -0.211196 1.116935 1.446901 3 1 0 -0.849918 2.583153 0.611359 4 6 0 -1.471555 0.731649 -0.231840 5 1 0 -2.071060 1.181345 -1.029424 6 6 0 -1.468761 -0.736613 -0.232055 7 1 0 -2.065916 -1.188353 -1.030246 8 6 0 -0.815759 -1.506647 0.642037 9 1 0 -0.208349 -1.117596 1.447628 10 1 0 -0.840806 -2.585986 0.611140 11 6 0 2.183196 0.667391 -0.425291 12 1 0 1.499493 1.259854 -1.019710 13 1 0 2.857772 1.267065 0.169617 14 6 0 2.185626 -0.660039 -0.424902 15 1 0 2.862392 -1.256891 0.170355 16 1 0 1.504097 -1.255348 -1.018973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081336 0.000000 3 H 1.080071 1.804409 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480684 1.468265 2.162666 7 H 3.405125 3.858834 4.289264 2.162667 2.369704 8 C 3.010560 2.810069 4.090058 2.490723 3.405123 9 H 2.810067 2.234534 3.847922 2.799287 3.858835 10 H 4.090060 3.847926 5.169147 3.480684 4.289261 11 C 3.295826 3.072508 3.734242 3.660430 4.327564 12 H 2.864296 3.005172 3.151387 3.118792 3.571429 13 H 3.716283 3.327545 3.959064 4.380742 5.073305 14 C 3.854757 3.522221 4.561432 3.917785 4.677127 15 H 4.627094 4.087978 5.359260 4.785305 5.632354 16 H 3.972035 3.827597 4.788889 3.663637 4.326584 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097648 1.081334 0.000000 10 H 2.127319 2.479601 1.080071 1.804406 0.000000 11 C 3.917315 4.675972 3.854784 3.523278 4.561057 12 H 3.662897 4.325040 3.971817 3.828414 4.788231 13 H 4.784867 5.631292 4.627255 4.089134 5.359144 14 C 3.660273 4.326797 3.295970 3.073572 3.733892 15 H 4.380811 5.072905 3.716673 3.328705 3.959098 16 H 3.118687 3.570659 2.864234 3.005922 3.150625 11 12 13 14 15 11 C 0.000000 12 H 1.082495 0.000000 13 H 1.081007 1.805400 0.000000 14 C 1.327432 2.123809 2.125785 0.000000 15 H 2.125785 3.099638 2.523960 1.081007 0.000000 16 H 2.123808 2.515206 3.099637 1.082495 1.805401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651128 2.1195697 1.5777971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8865480988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.717002734248E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087019 -0.000000133 -0.000078630 2 1 0.000006027 0.000000170 -0.000016739 3 1 -0.000008165 0.000000023 -0.000005895 4 6 -0.000261849 -0.000000204 0.000053017 5 1 -0.000035579 -0.000000097 0.000014791 6 6 -0.000260441 -0.000000688 0.000051832 7 1 -0.000035116 -0.000000023 0.000014402 8 6 -0.000087901 -0.000000209 -0.000077990 9 1 0.000005601 -0.000000155 -0.000016390 10 1 -0.000008063 -0.000000054 -0.000005990 11 6 0.000330426 0.000001584 0.000029269 12 1 -0.000028227 -0.000001233 0.000070062 13 1 0.000084155 -0.000000729 -0.000065678 14 6 0.000330280 -0.000000412 0.000029484 15 1 0.000084128 0.000000997 -0.000065644 16 1 -0.000028259 0.000001163 0.000070099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330426 RMS 0.000094362 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 = 0.0006570829 Magnitude of analytic gradient = 0.0006537580 Magnitude of difference = 0.0000090636 Angle between gradients (degrees)= 0.7371 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 = 0.855707720 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 9.92634 # 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 -0.824851 1.503909 0.638461 2 1 0 -0.207901 1.117011 1.437911 3 1 0 -0.854491 2.583169 0.608269 4 6 0 -1.483695 0.731633 -0.229282 5 1 0 -2.090691 1.181308 -1.021263 6 6 0 -1.480826 -0.736639 -0.229560 7 1 0 -2.085250 -1.188380 -1.022327 8 6 0 -0.819899 -1.506664 0.638597 9 1 0 -0.205326 -1.117665 1.438854 10 1 0 -0.845314 -2.586020 0.607990 11 6 0 2.198570 0.667411 -0.424202 12 1 0 1.487470 1.259700 -0.987588 13 1 0 2.900744 1.267173 0.139463 14 6 0 2.200991 -0.660004 -0.423801 15 1 0 2.905346 -1.256859 0.140227 16 1 0 1.492054 -1.255224 -0.986824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081406 0.000000 3 H 1.080088 1.804440 0.000000 4 C 1.335464 2.134409 2.127339 0.000000 5 H 2.112132 3.097833 2.479673 1.094479 0.000000 6 C 2.490746 2.799432 3.480714 1.468275 2.162694 7 H 3.405179 3.859021 4.289311 2.162693 2.369694 8 C 3.010578 2.810181 4.090092 2.490746 3.405178 9 H 2.810177 2.234679 3.848046 2.799430 3.859022 10 H 4.090094 3.848052 5.169196 3.480714 4.289310 11 C 3.312108 3.075827 3.749308 3.687980 4.361001 12 H 2.837341 2.962717 3.127797 3.111544 3.579177 13 H 3.766311 3.372267 4.006672 4.432390 5.125336 14 C 3.868675 3.525126 4.573764 3.943527 4.708070 15 H 4.667382 4.124506 5.394558 4.832631 5.679269 16 H 3.952520 3.794297 4.773243 3.657397 4.332889 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335463 2.112129 0.000000 9 H 2.134405 3.097826 1.081402 0.000000 10 H 2.127340 2.479671 1.080088 1.804434 0.000000 11 C 3.942993 4.706679 3.868759 3.526499 4.573342 12 H 3.656604 4.331123 3.952366 3.795398 4.772557 13 H 4.832141 5.677995 4.667600 4.125959 5.394400 14 C 3.687733 4.359963 3.312295 3.077223 3.748880 15 H 4.432367 5.124673 3.766726 3.373736 4.006610 16 H 3.111333 3.578104 2.837312 2.963771 3.126937 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807663 0.000000 14 C 1.327417 2.124201 2.126248 0.000000 15 H 2.126247 3.100872 2.524036 1.081887 0.000000 16 H 2.124202 2.514927 3.100873 1.083455 1.807663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772033 2.0946065 1.5621347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7440007321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716352002955E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102136 -0.000026201 -0.000091312 2 1 -0.000008788 0.000003480 -0.000030967 3 1 -0.000008002 -0.000001641 -0.000005309 4 6 -0.000229820 0.000022440 0.000069779 5 1 -0.000020060 -0.000004434 0.000030525 6 6 -0.000228429 -0.000022177 0.000067706 7 1 -0.000020234 0.000003963 0.000029095 8 6 -0.000102949 0.000024928 -0.000090098 9 1 -0.000008531 -0.000003207 -0.000029580 10 1 -0.000007949 0.000001525 -0.000005522 11 6 0.000316322 0.000295488 0.000029804 12 1 0.000316367 -0.000194769 0.000335276 13 1 -0.000263979 -0.000202645 -0.000337522 14 6 0.000316965 -0.000294371 0.000030148 15 1 -0.000264581 0.000201237 -0.000337441 16 1 0.000315803 0.000196382 0.000335418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337522 RMS 0.000175928 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 = 0.579855753 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 -0.824802 1.503909 0.638570 2 1 0 -0.208361 1.117013 1.438369 3 1 0 -0.854403 2.583170 0.608349 4 6 0 -1.483151 0.731635 -0.229500 5 1 0 -2.089674 1.181311 -1.021794 6 6 0 -1.480286 -0.736638 -0.229776 7 1 0 -2.084249 -1.188381 -1.022849 8 6 0 -0.819847 -1.506664 0.638705 9 1 0 -0.205772 -1.117669 1.439303 10 1 0 -0.845229 -2.586021 0.608072 11 6 0 2.198015 0.667410 -0.424105 12 1 0 1.486066 1.259683 -0.984786 13 1 0 2.901063 1.267158 0.136799 14 6 0 2.200436 -0.660005 -0.423704 15 1 0 2.905666 -1.256845 0.137563 16 1 0 1.490649 -1.255209 -0.984022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.080089 1.804417 0.000000 4 C 1.335432 2.134337 2.127322 0.000000 5 H 2.112056 3.097721 2.479610 1.094444 0.000000 6 C 2.490730 2.799379 3.480705 1.468276 2.162678 7 H 3.405135 3.858936 4.289280 2.162679 2.369698 8 C 3.010577 2.810170 4.090092 2.490730 3.405133 9 H 2.810167 2.234683 3.848040 2.799379 3.858937 10 H 4.090094 3.848045 5.169199 3.480705 4.289277 11 C 3.311561 3.075971 3.748780 3.686866 4.359542 12 H 2.834615 2.960256 3.125299 3.108945 3.576790 13 H 3.766948 3.374188 4.007216 4.431963 5.124175 14 C 3.868206 3.525254 4.573332 3.942486 4.706719 15 H 4.667887 4.126071 5.394950 4.832236 5.678217 16 H 3.950551 3.792368 4.771590 3.655180 4.330909 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097720 1.081370 0.000000 10 H 2.127322 2.479611 1.080090 1.804414 0.000000 11 C 3.941955 4.705341 3.868289 3.526612 4.572913 12 H 3.654392 4.329158 3.950397 3.793458 4.770908 13 H 4.831749 5.676953 4.668102 4.127510 5.394793 14 C 3.686624 4.358518 3.311745 3.077351 3.748356 15 H 4.431944 5.123524 3.767360 3.375640 4.007156 16 H 3.108739 3.575734 2.834584 2.961295 3.124444 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 H 1.081013 1.805610 0.000000 14 C 1.327418 2.123757 2.125794 0.000000 15 H 2.125794 3.099653 2.524008 1.081013 0.000000 16 H 2.123756 2.514896 3.099652 1.082599 1.805610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773235 2.0956150 1.5626788 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7579218244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.716333791692E-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 -0.000091924 -0.000000077 -0.000067869 2 1 0.000003867 0.000000183 -0.000014675 3 1 -0.000008437 0.000000026 -0.000005123 4 6 -0.000245766 -0.000000170 0.000050172 5 1 -0.000032543 -0.000000087 0.000013451 6 6 -0.000244021 -0.000000660 0.000048681 7 1 -0.000031971 -0.000000021 0.000012965 8 6 -0.000092976 -0.000000297 -0.000067113 9 1 0.000003345 -0.000000178 -0.000014243 10 1 -0.000008307 -0.000000060 -0.000005246 11 6 0.000320298 0.000001749 0.000021303 12 1 -0.000020485 -0.000001257 0.000065778 13 1 0.000074725 -0.000000874 -0.000062834 14 6 0.000320047 -0.000000603 0.000021681 15 1 0.000074680 0.000001109 -0.000062774 16 1 -0.000020534 0.000001217 0.000065844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320298 RMS 0.000089979 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 = 0.0006266594 Magnitude of analytic gradient = 0.0006233895 Magnitude of difference = 0.0000093181 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 = 0.872802542 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 = 10.18739 # 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 -0.829507 1.503909 0.635440 2 1 0 -0.206253 1.117094 1.430062 3 1 0 -0.859544 2.583184 0.605559 4 6 0 -1.495346 0.731619 -0.226916 5 1 0 -2.108822 1.181278 -1.013912 6 6 0 -1.492379 -0.736664 -0.227277 7 1 0 -2.103000 -1.188409 -1.015295 8 6 0 -0.824612 -1.506683 0.635617 9 1 0 -0.204026 -1.117750 1.431285 10 1 0 -0.850279 -2.586056 0.605197 11 6 0 2.214048 0.667432 -0.423378 12 1 0 1.477375 1.259555 -0.953132 13 1 0 2.942037 1.267254 0.106341 14 6 0 2.216453 -0.659970 -0.422953 15 1 0 2.946608 -1.256808 0.107151 16 1 0 1.481925 -1.255098 -0.952319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081432 0.000000 3 H 1.080107 1.804443 0.000000 4 C 1.335451 2.134462 2.127335 0.000000 5 H 2.112132 3.097887 2.479663 1.094490 0.000000 6 C 2.490752 2.799520 3.480732 1.468287 2.162707 7 H 3.405185 3.859115 4.289320 2.162705 2.369695 8 C 3.010595 2.810288 4.090127 2.490751 3.405184 9 H 2.810283 2.234845 3.848173 2.799518 3.859115 10 H 4.090129 3.848181 5.169249 3.480732 4.289318 11 C 3.329267 3.081444 3.765075 3.715148 4.393174 12 H 2.811578 2.921389 3.105270 3.105346 3.587566 13 H 3.815821 3.418555 4.053752 4.482001 5.174315 14 C 3.883354 3.530032 4.586681 3.968930 4.737872 15 H 4.707409 4.162457 5.429618 4.878156 5.723498 16 H 3.933931 3.762045 4.758347 3.652040 4.339722 6 7 8 9 10 6 C 0.000000 7 H 1.094488 0.000000 8 C 1.335450 2.112127 0.000000 9 H 2.134457 3.097878 1.081427 0.000000 10 H 2.127335 2.479661 1.080107 1.804436 0.000000 11 C 3.968318 4.736181 3.883517 3.531817 4.586203 12 H 3.651191 4.337681 3.933871 3.763526 4.757634 13 H 4.877605 5.721952 4.707707 4.164304 5.429412 14 C 3.714782 4.391786 3.329500 3.083258 3.764538 15 H 4.481853 5.173307 3.816257 3.420405 4.053555 16 H 3.104987 3.586098 2.811574 2.922818 3.104268 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081830 1.807699 0.000000 14 C 1.327404 2.124123 2.126220 0.000000 15 H 2.126218 3.100795 2.524066 1.081829 0.000000 16 H 2.124124 2.514657 3.100797 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888568 2.0698934 1.5466675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6071390564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715729645763E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106226 -0.000022725 -0.000075850 2 1 -0.000009377 0.000002921 -0.000026109 3 1 -0.000008372 -0.000001428 -0.000004389 4 6 -0.000213743 0.000019432 0.000063582 5 1 -0.000018296 -0.000003831 0.000026574 6 6 -0.000212027 -0.000018867 0.000060973 7 1 -0.000018505 0.000003273 0.000024801 8 6 -0.000107169 0.000021211 -0.000074383 9 1 -0.000009066 -0.000002585 -0.000024407 10 1 -0.000008301 0.000001295 -0.000004659 11 6 0.000306132 0.000273567 0.000020039 12 1 0.000309957 -0.000179678 0.000293901 13 1 -0.000260278 -0.000187895 -0.000297492 14 6 0.000306396 -0.000272474 0.000020501 15 1 -0.000260706 0.000186347 -0.000297277 16 1 0.000309580 0.000181435 0.000294195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309957 RMS 0.000163808 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 = 0.587759535 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 -0.829448 1.503910 0.635535 2 1 0 -0.206672 1.117098 1.430495 3 1 0 -0.859446 2.583187 0.605622 4 6 0 -1.494829 0.731621 -0.227132 5 1 0 -2.107865 1.181281 -1.014429 6 6 0 -1.491867 -0.736664 -0.227490 7 1 0 -2.102061 -1.188409 -1.015800 8 6 0 -0.824551 -1.506684 0.635711 9 1 0 -0.204427 -1.117755 1.431707 10 1 0 -0.850186 -2.586058 0.605262 11 6 0 2.213508 0.667431 -0.423269 12 1 0 1.476024 1.259543 -0.950284 13 1 0 2.942334 1.267239 0.103651 14 6 0 2.215913 -0.659971 -0.422844 15 1 0 2.946906 -1.256796 0.104461 16 1 0 1.480574 -1.255088 -0.949470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.080108 1.804424 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097790 2.479608 1.094461 0.000000 6 C 2.490739 2.799477 3.480724 1.468287 2.162693 7 H 3.405148 3.859044 4.289294 2.162693 2.369698 8 C 3.010597 2.810282 4.090130 2.490738 3.405145 9 H 2.810278 2.234854 3.848173 2.799477 3.859044 10 H 4.090133 3.848180 5.169254 3.480724 4.289289 11 C 3.328715 3.081544 3.764543 3.714075 4.391784 12 H 2.808868 2.918880 3.102788 3.102840 3.585316 13 H 3.816445 3.420423 4.054285 4.481598 5.173200 14 C 3.882882 3.530121 4.586245 3.967926 4.736584 15 H 4.707907 4.163988 5.430005 4.877783 5.722486 16 H 3.931986 3.760093 4.756717 3.649905 4.337857 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134400 3.097789 1.081401 0.000000 10 H 2.127320 2.479608 1.080108 1.804420 0.000000 11 C 3.967318 4.734910 3.883042 3.531888 4.585771 12 H 3.649061 4.335834 3.931925 3.761561 4.756010 13 H 4.877235 5.720953 4.708201 4.165817 5.429800 14 C 3.713714 4.390415 3.328946 3.083337 3.764011 15 H 4.481455 5.172208 3.816878 3.422253 4.054091 16 H 3.102486 3.583869 2.808861 2.920290 3.101793 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 H 1.081019 1.805798 0.000000 14 C 1.327404 2.123715 2.125800 0.000000 15 H 2.125800 3.099669 2.524039 1.081019 0.000000 16 H 2.123713 2.514635 3.099668 1.082692 1.805798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889796 2.0708573 1.5471877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6204227013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.715714129924E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098038 -0.000000105 -0.000054689 2 1 0.000001439 0.000000173 -0.000012208 3 1 -0.000008824 0.000000021 -0.000004131 4 6 -0.000227834 -0.000000158 0.000046565 5 1 -0.000029150 -0.000000071 0.000011819 6 6 -0.000225652 -0.000000604 0.000044675 7 1 -0.000028438 -0.000000024 0.000011208 8 6 -0.000099316 -0.000000316 -0.000053794 9 1 0.000000792 -0.000000181 -0.000011672 10 1 -0.000008659 -0.000000058 -0.000004293 11 6 0.000309681 0.000001828 0.000011566 12 1 -0.000012576 -0.000001203 0.000059121 13 1 0.000065009 -0.000000943 -0.000057840 14 6 0.000309277 -0.000000697 0.000012186 15 1 0.000064940 0.000001144 -0.000057741 16 1 -0.000012651 0.000001194 0.000059228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309681 RMS 0.000085274 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 = 0.0005935874 Magnitude of analytic gradient = 0.0005907978 Magnitude of difference = 0.0000087757 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 = 0.868975296 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 = 10.44837 # 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 -0.834894 1.503903 0.632867 2 1 0 -0.206009 1.117175 1.423109 3 1 0 -0.865289 2.583195 0.603263 4 6 0 -1.507041 0.731606 -0.224552 5 1 0 -2.126355 1.181255 -1.006984 6 6 0 -1.503940 -0.736690 -0.225030 7 1 0 -2.120008 -1.188440 -1.008807 8 6 0 -0.830078 -1.506701 0.633098 9 1 0 -0.204256 -1.117841 1.424715 10 1 0 -0.855903 -2.586093 0.602780 11 6 0 2.230294 0.667456 -0.422997 12 1 0 1.470890 1.259447 -0.919775 13 1 0 2.981260 1.267322 0.073398 14 6 0 2.232671 -0.659933 -0.422530 15 1 0 2.985780 -1.256753 0.074287 16 1 0 1.475384 -1.254991 -0.918877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081452 0.000000 3 H 1.080126 1.804443 0.000000 4 C 1.335438 2.134512 2.127324 0.000000 5 H 2.112128 3.097933 2.479641 1.094501 0.000000 6 C 2.490756 2.799608 3.480744 1.468299 2.162722 7 H 3.405191 3.859206 4.289326 2.162720 2.369703 8 C 3.010609 2.810393 4.090157 2.490755 3.405189 9 H 2.810386 2.235017 3.848301 2.799605 3.859205 10 H 4.090161 3.848311 5.169297 3.480745 4.289323 11 C 3.348115 3.089649 3.782314 3.743150 4.425542 12 H 2.790537 2.884673 3.087019 3.103228 3.599151 13 H 3.864196 3.464527 4.099783 4.529969 5.221337 14 C 3.899488 3.537182 4.600814 3.995125 4.767879 15 H 4.746660 4.200282 5.464041 4.922227 5.766017 16 H 3.918774 3.733517 4.746297 3.650139 4.349204 6 7 8 9 10 6 C 0.000000 7 H 1.094498 0.000000 8 C 1.335437 2.112123 0.000000 9 H 2.134505 3.097922 1.081445 0.000000 10 H 2.127325 2.479639 1.080126 1.804435 0.000000 11 C 3.994411 4.765779 3.899766 3.539543 4.600263 12 H 3.649225 4.346794 3.918857 3.735538 4.745557 13 H 4.921600 5.764102 4.747080 4.202687 5.463779 14 C 3.742614 4.423670 3.348402 3.092024 3.781619 15 H 4.529640 5.219850 3.864649 3.466884 4.099388 16 H 3.102649 3.597132 2.790544 2.886594 3.085802 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081757 1.807670 0.000000 14 C 1.327392 2.124048 2.126180 0.000000 15 H 2.126178 3.100695 2.524079 1.081755 0.000000 16 H 2.124050 2.514442 3.100699 1.083484 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996573 2.0442620 1.5307943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4594281069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000056 Rot= 1.000000 0.000000 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715160421120E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108651 -0.000018707 -0.000059253 2 1 -0.000009568 0.000002334 -0.000021023 3 1 -0.000008652 -0.000001196 -0.000003375 4 6 -0.000196315 0.000015895 0.000056191 5 1 -0.000016649 -0.000003162 0.000022194 6 6 -0.000194146 -0.000014975 0.000052878 7 1 -0.000016880 0.000002499 0.000019989 8 6 -0.000109799 0.000016897 -0.000057458 9 1 -0.000009216 -0.000001926 -0.000018927 10 1 -0.000008554 0.000001043 -0.000003721 11 6 0.000292837 0.000246266 0.000009871 12 1 0.000293030 -0.000161197 0.000250039 13 1 -0.000246374 -0.000169269 -0.000254427 14 6 0.000292560 -0.000245188 0.000010514 15 1 -0.000246546 0.000167533 -0.000254026 16 1 0.000292924 0.000163152 0.000250534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293030 RMS 0.000149021 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 = 0.573497621 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 -0.834828 1.503906 0.632943 2 1 0 -0.206368 1.117181 1.423494 3 1 0 -0.865185 2.583199 0.603304 4 6 0 -1.506573 0.731607 -0.224756 5 1 0 -2.125497 1.181257 -1.007461 6 6 0 -1.503478 -0.736689 -0.225229 7 1 0 -2.119174 -1.188439 -1.009269 8 6 0 -0.830008 -1.506703 0.633172 9 1 0 -0.204593 -1.117848 1.425086 10 1 0 -0.855806 -2.586096 0.602826 11 6 0 2.229792 0.667455 -0.422882 12 1 0 1.469637 1.259440 -0.916960 13 1 0 2.981536 1.267308 0.070757 14 6 0 2.232170 -0.659934 -0.422414 15 1 0 2.986056 -1.256743 0.071646 16 1 0 1.474131 -1.254984 -0.916061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081429 0.000000 3 H 1.080127 1.804428 0.000000 4 C 1.335415 2.134462 2.127312 0.000000 5 H 2.112073 3.097854 2.479595 1.094477 0.000000 6 C 2.490747 2.799574 3.480739 1.468300 2.162710 7 H 3.405162 3.859151 4.289305 2.162711 2.369705 8 C 3.010613 2.810392 4.090163 2.490745 3.405158 9 H 2.810388 2.235030 3.848306 2.799574 3.859150 10 H 4.090166 3.848314 5.169303 3.480739 4.289299 11 C 3.347583 3.089698 3.781801 3.742165 4.424282 12 H 2.787924 2.882179 3.084629 3.100900 3.597122 13 H 3.864798 3.466290 4.100297 4.529616 5.220320 14 C 3.899033 3.537228 4.600394 3.994203 4.766710 15 H 4.747145 4.201735 5.464419 4.921900 5.765092 16 H 3.916910 3.731590 4.744736 3.648156 4.347522 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335416 2.112073 0.000000 9 H 2.134461 3.097852 1.081425 0.000000 10 H 2.127313 2.479596 1.080127 1.804423 0.000000 11 C 3.993494 4.764631 3.899307 3.539566 4.599847 12 H 3.647250 4.345135 3.916992 3.733594 4.744004 13 H 4.921276 5.763193 4.747559 4.204116 5.464157 14 C 3.741635 4.422433 3.347867 3.092047 3.781112 15 H 4.529294 5.218852 3.865247 3.468621 4.099907 16 H 3.100328 3.595130 2.787928 2.884075 3.083421 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805958 0.000000 14 C 1.327392 2.123683 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123682 2.514429 3.099683 1.082772 1.805958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997876 2.0451420 1.5312680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4716508921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.715147854706E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102715 -0.000000195 -0.000041112 2 1 -0.000000831 0.000000145 -0.000009674 3 1 -0.000009123 0.000000010 -0.000003072 4 6 -0.000208041 -0.000000156 0.000042207 5 1 -0.000025606 -0.000000052 0.000010062 6 6 -0.000205269 -0.000000532 0.000039779 7 1 -0.000024702 -0.000000027 0.000009282 8 6 -0.000104318 -0.000000289 -0.000040027 9 1 -0.000001649 -0.000000168 -0.000008998 10 1 -0.000008912 -0.000000052 -0.000003286 11 6 0.000295926 0.000001799 0.000002061 12 1 -0.000005799 -0.000001078 0.000051505 13 1 0.000055873 -0.000000922 -0.000051786 14 6 0.000295306 -0.000000674 0.000003022 15 1 0.000055769 0.000001089 -0.000051632 16 1 -0.000005909 0.000001101 0.000051669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295926 RMS 0.000079986 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 = 0.0005562547 Magnitude of analytic gradient = 0.0005541567 Magnitude of difference = 0.0000076848 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 = 0.854554106 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 = 10.70934 # 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 -0.841024 1.503890 0.630797 2 1 0 -0.207205 1.117245 1.417146 3 1 0 -0.871758 2.583198 0.601451 4 6 0 -1.518727 0.731592 -0.222218 5 1 0 -2.143195 1.181239 -1.000557 6 6 0 -1.515435 -0.736715 -0.222862 7 1 0 -2.136105 -1.188471 -1.003009 8 6 0 -0.836319 -1.506719 0.631100 9 1 0 -0.206125 -1.117935 1.419295 10 1 0 -0.862201 -2.586127 0.600794 11 6 0 2.247272 0.667484 -0.423090 12 1 0 1.467802 1.259375 -0.887849 13 1 0 3.018545 1.267378 0.040926 14 6 0 2.249603 -0.659895 -0.422553 15 1 0 3.022978 -1.256695 0.041948 16 1 0 1.472205 -1.254899 -0.886810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081465 0.000000 3 H 1.080144 1.804440 0.000000 4 C 1.335425 2.134557 2.127309 0.000000 5 H 2.112125 3.097974 2.479611 1.094511 0.000000 6 C 2.490758 2.799689 3.480752 1.468311 2.162739 7 H 3.405197 3.859292 4.289330 2.162737 2.369721 8 C 3.010612 2.810487 4.090177 2.490757 3.405194 9 H 2.810479 2.235182 3.848418 2.799686 3.859291 10 H 4.090182 3.848431 5.169334 3.480752 4.289326 11 C 3.368654 3.100518 3.801051 3.771897 4.457983 12 H 2.774302 2.852867 3.073119 3.104992 3.613601 13 H 3.911543 3.510269 4.144880 4.576369 5.266467 14 C 3.917077 3.546636 4.616181 4.022025 4.797972 15 H 4.785195 4.238024 5.497889 4.964892 5.806865 16 H 3.907055 3.708867 4.737094 3.651506 4.361057 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335423 2.112118 0.000000 9 H 2.134549 3.097960 1.081456 0.000000 10 H 2.127310 2.479609 1.080144 1.804430 0.000000 11 C 4.021173 4.795297 3.917526 3.549826 4.615533 12 H 3.650518 4.358137 3.907359 3.711677 4.736334 13 H 4.964166 5.804431 4.785801 4.241240 5.497558 14 C 3.771112 4.455420 3.369007 3.103676 3.800123 15 H 4.575772 5.264289 3.912005 3.513324 4.144190 16 H 3.104083 3.610792 2.774301 2.855463 3.071577 11 12 13 14 15 11 C 0.000000 12 H 1.083471 0.000000 13 H 1.081687 1.807620 0.000000 14 C 1.327381 2.123984 2.126138 0.000000 15 H 2.126134 3.100597 2.524077 1.081684 0.000000 16 H 2.123987 2.514278 3.100604 1.083473 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094447 2.0178307 1.5145878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3008546391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -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) = 0.714645578412E-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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108026 -0.000014720 -0.000043669 2 1 -0.000009368 0.000001804 -0.000016331 3 1 -0.000008710 -0.000000970 -0.000002393 4 6 -0.000177680 0.000012375 0.000048291 5 1 -0.000015040 -0.000002532 0.000017952 6 6 -0.000174844 -0.000011018 0.000043998 7 1 -0.000015267 0.000001737 0.000015175 8 6 -0.000109510 0.000012527 -0.000041411 9 1 -0.000008999 -0.000001307 -0.000013711 10 1 -0.000008573 0.000000793 -0.000002842 11 6 0.000275142 0.000219592 0.000001080 12 1 0.000272371 -0.000143286 0.000210242 13 1 -0.000229220 -0.000150989 -0.000215014 14 6 0.000274127 -0.000218512 0.000001993 15 1 -0.000229037 0.000148949 -0.000214364 16 1 0.000272634 0.000145558 0.000211004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275142 RMS 0.000134172 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 = 0.542118060 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 -0.840956 1.503893 0.630856 2 1 0 -0.207507 1.117253 1.417481 3 1 0 -0.871654 2.583202 0.601475 4 6 0 -1.518313 0.731593 -0.222404 5 1 0 -2.142444 1.181240 -1.000987 6 6 0 -1.515029 -0.736715 -0.223043 7 1 0 -2.135385 -1.188470 -1.003419 8 6 0 -0.836245 -1.506722 0.631156 9 1 0 -0.206398 -1.117944 1.419611 10 1 0 -0.862104 -2.586131 0.600822 11 6 0 2.246819 0.667484 -0.422973 12 1 0 1.466676 1.259373 -0.885122 13 1 0 3.018787 1.267365 0.038379 14 6 0 2.249150 -0.659896 -0.422436 15 1 0 3.023221 -1.256687 0.039402 16 1 0 1.471079 -1.254894 -0.884083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081447 0.000000 3 H 1.080145 1.804429 0.000000 4 C 1.335407 2.134518 2.127299 0.000000 5 H 2.112081 3.097912 2.479574 1.094492 0.000000 6 C 2.490751 2.799665 3.480748 1.468312 2.162729 7 H 3.405176 3.859252 4.289313 2.162731 2.369722 8 C 3.010619 2.810491 4.090185 2.490750 3.405170 9 H 2.810486 2.235198 3.848428 2.799665 3.859251 10 H 4.090189 3.848439 5.169342 3.480748 4.289306 11 C 3.368158 3.100529 3.800571 3.771015 4.456868 12 H 2.771848 2.850450 3.070876 3.102886 3.611824 13 H 3.912108 3.511898 4.145363 4.576061 5.265549 14 C 3.916652 3.546649 4.615787 4.021198 4.796937 15 H 4.785654 4.239374 5.498247 4.964608 5.806031 16 H 3.905310 3.707010 4.735637 3.649714 4.359583 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112081 0.000000 9 H 2.134517 3.097910 1.081442 0.000000 10 H 2.127300 2.479576 1.080145 1.804422 0.000000 11 C 4.020353 4.794287 3.917096 3.549809 4.615145 12 H 3.648736 4.356693 3.905614 3.709799 4.734886 13 H 4.963886 5.803616 4.786253 4.242561 5.497917 14 C 3.770239 4.454333 3.368507 3.103654 3.799650 15 H 4.575473 5.263397 3.912565 3.514920 4.144678 16 H 3.101987 3.609049 2.771842 2.853014 3.069345 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806092 0.000000 14 C 1.327381 2.123661 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081036 0.000000 16 H 2.123659 2.514271 3.099698 1.082837 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095784 2.0186125 1.5150077 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3118704227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.714635515259E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104245 -0.000000310 -0.000028792 2 1 -0.000002640 0.000000109 -0.000007356 3 1 -0.000009197 -0.000000003 -0.000002079 4 6 -0.000186921 -0.000000155 0.000037356 5 1 -0.000022126 -0.000000033 0.000008353 6 6 -0.000183309 -0.000000459 0.000034162 7 1 -0.000020948 -0.000000028 0.000007334 8 6 -0.000106338 -0.000000255 -0.000027428 9 1 -0.000003708 -0.000000151 -0.000006480 10 1 -0.000008923 -0.000000045 -0.000002364 11 6 0.000277815 0.000001712 -0.000005770 12 1 -0.000000781 -0.000000924 0.000044230 13 1 0.000047763 -0.000000849 -0.000045768 14 6 0.000276891 -0.000000575 -0.000004336 15 1 0.000047610 0.000000984 -0.000045537 16 1 -0.000000940 0.000000983 0.000044473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277815 RMS 0.000073988 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 = 0.0005140726 Magnitude of analytic gradient = 0.0005126048 Magnitude of difference = 0.0000065041 Angle between gradients (degrees)= 0.7072 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 = 0.847717554 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 = 10.97036 # 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 -0.847827 1.503867 0.629231 2 1 0 -0.209728 1.117301 1.412159 3 1 0 -0.878912 2.583189 0.600156 4 6 0 -1.530330 0.731579 -0.219937 5 1 0 -2.159303 1.181231 -0.994652 6 6 0 -1.526756 -0.736740 -0.220829 7 1 0 -2.151116 -1.188500 -0.998038 8 6 0 -0.843286 -1.506735 0.629639 9 1 0 -0.209644 -1.118034 1.415110 10 1 0 -0.869103 -2.586160 0.599235 11 6 0 2.264845 0.667518 -0.423637 12 1 0 1.467593 1.259340 -0.857256 13 1 0 3.054137 1.267424 0.008868 14 6 0 2.267101 -0.659852 -0.422984 15 1 0 3.058427 -1.256639 0.010110 16 1 0 1.471846 -1.254811 -0.855987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081472 0.000000 3 H 1.080161 1.804435 0.000000 4 C 1.335412 2.134599 2.127289 0.000000 5 H 2.112122 3.098011 2.479577 1.094521 0.000000 6 C 2.490756 2.799765 3.480754 1.468323 2.162760 7 H 3.405203 3.859373 4.289332 2.162757 2.369748 8 C 3.010605 2.810569 4.090186 2.490755 3.405199 9 H 2.810560 2.235336 3.848522 2.799760 3.859371 10 H 4.090192 3.848538 5.169359 3.480755 4.289327 11 C 3.390684 3.113834 3.821146 3.801177 4.490328 12 H 2.762355 2.825566 3.063121 3.110024 3.630338 13 H 3.958040 3.555922 4.189240 4.621344 5.309844 14 C 3.935939 3.558188 4.632659 4.049418 4.827985 15 H 4.823124 4.275765 5.531281 5.006258 5.846149 16 H 3.898340 3.687695 4.730397 3.655593 4.374788 6 7 8 9 10 6 C 0.000000 7 H 1.094516 0.000000 8 C 1.335410 2.112113 0.000000 9 H 2.134588 3.097993 1.081460 0.000000 10 H 2.127291 2.479575 1.080162 1.804421 0.000000 11 C 4.048372 4.824464 3.936655 3.562623 4.631881 12 H 3.654518 4.371132 3.898999 3.691704 4.729628 13 H 5.005399 5.842952 4.824026 4.280210 5.530864 14 C 3.800017 4.486735 3.391126 3.118138 3.819865 15 H 4.620339 5.306632 3.958501 3.559990 4.188101 16 H 3.108607 3.626352 2.762316 2.829134 3.061079 11 12 13 14 15 11 C 0.000000 12 H 1.083461 0.000000 13 H 1.081633 1.807584 0.000000 14 C 1.327372 2.123936 2.126104 0.000000 15 H 2.126097 3.100520 2.524067 1.081629 0.000000 16 H 2.123940 2.514154 3.100531 1.083466 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181781 1.9908850 1.4981965 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1331953230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000055 Rot= 1.000000 -0.000001 -0.000219 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714184092176E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-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 -0.000104087 -0.000011190 -0.000030372 2 1 -0.000008873 0.000001383 -0.000012404 3 1 -0.000008511 -0.000000771 -0.000001512 4 6 -0.000158331 0.000009272 0.000040586 5 1 -0.000013418 -0.000002019 0.000014261 6 6 -0.000154469 -0.000007362 0.000034863 7 1 -0.000013587 0.000001050 0.000010686 8 6 -0.000106131 0.000008476 -0.000027426 9 1 -0.000008534 -0.000000774 -0.000009060 10 1 -0.000008314 0.000000563 -0.000002106 11 6 0.000253382 0.000198151 -0.000005474 12 1 0.000254350 -0.000128863 0.000178074 13 1 -0.000215317 -0.000136367 -0.000183082 14 6 0.000251314 -0.000197038 -0.000004161 15 1 -0.000214621 0.000133792 -0.000182081 16 1 0.000255148 0.000131696 0.000179209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255148 RMS 0.000121260 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 = 0.579784316 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 -0.847758 1.503871 0.629278 2 1 0 -0.209988 1.117310 1.412458 3 1 0 -0.878808 2.583194 0.600167 4 6 0 -1.529960 0.731579 -0.220109 5 1 0 -2.158635 1.181231 -0.995045 6 6 0 -1.526397 -0.736740 -0.220994 7 1 0 -2.150489 -1.188499 -0.998404 8 6 0 -0.843211 -1.506739 0.629682 9 1 0 -0.209865 -1.118044 1.415383 10 1 0 -0.869009 -2.586165 0.599252 11 6 0 2.264432 0.667518 -0.423523 12 1 0 1.466591 1.259341 -0.854621 13 1 0 3.054333 1.267411 0.006414 14 6 0 2.266689 -0.659853 -0.422870 15 1 0 3.058624 -1.256634 0.007656 16 1 0 1.470845 -1.254806 -0.853352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081458 0.000000 3 H 1.080162 1.804426 0.000000 4 C 1.335399 2.134570 2.127282 0.000000 5 H 2.112088 3.097964 2.479548 1.094507 0.000000 6 C 2.490752 2.799749 3.480752 1.468324 2.162751 7 H 3.405189 3.859347 4.289321 2.162753 2.369747 8 C 3.010614 2.810577 4.090195 2.490751 3.405182 9 H 2.810570 2.235355 3.848535 2.799748 3.859344 10 H 4.090201 3.848550 5.169369 3.480752 4.289312 11 C 3.390222 3.113823 3.820696 3.800380 4.489328 12 H 2.760066 2.823250 3.061028 3.108127 3.628786 13 H 3.958559 3.557427 4.189681 4.621057 5.308991 14 C 3.935543 3.558182 4.632290 4.048671 4.827056 15 H 4.823549 4.277020 5.531611 5.005993 5.845373 16 H 3.896718 3.685923 4.729042 3.653978 4.373498 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335400 2.112089 0.000000 9 H 2.134568 3.097960 1.081452 0.000000 10 H 2.127284 2.479550 1.080163 1.804417 0.000000 11 C 4.047634 4.823569 3.936252 3.562576 4.631519 12 H 3.652916 4.369882 3.897376 3.689903 4.728286 13 H 5.005139 5.842203 4.824440 4.281422 5.531195 14 C 3.799232 4.485774 3.390657 3.118081 3.819425 15 H 4.620064 5.305814 3.959013 3.561450 4.188548 16 H 3.106723 3.624845 2.760020 2.826773 3.059001 11 12 13 14 15 11 C 0.000000 12 H 1.082890 0.000000 13 H 1.081046 1.806204 0.000000 14 C 1.327373 2.123646 2.125797 0.000000 15 H 2.125797 3.099713 2.524049 1.081046 0.000000 16 H 2.123644 2.514151 3.099711 1.082890 1.806206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183077 1.9915833 1.4985716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1431686824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.714175791178E-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 -0.000102195 -0.000000421 -0.000018544 2 1 -0.000003868 0.000000074 -0.000005409 3 1 -0.000009021 -0.000000016 -0.000001215 4 6 -0.000165293 -0.000000154 0.000032390 5 1 -0.000018876 -0.000000018 0.000006823 6 6 -0.000160424 -0.000000391 0.000028052 7 1 -0.000017285 -0.000000024 0.000005445 8 6 -0.000105058 -0.000000256 -0.000016735 9 1 -0.000005313 -0.000000140 -0.000004229 10 1 -0.000008655 -0.000000041 -0.000001606 11 6 0.000255675 0.000001647 -0.000011441 12 1 0.000002532 -0.000000790 0.000037986 13 1 0.000040698 -0.000000782 -0.000040433 14 6 0.000254308 -0.000000462 -0.000009331 15 1 0.000040475 0.000000882 -0.000040093 16 1 0.000002300 0.000000892 0.000038342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255675 RMS 0.000067347 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 = 0.0004676264 Magnitude of analytic gradient = 0.0004665925 Magnitude of difference = 0.0000055966 Angle between gradients (degrees)= 0.6747 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860049540 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 11.23143 # 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 -0.855195 1.503832 0.628141 2 1 0 -0.213370 1.117337 1.408058 3 1 0 -0.886697 2.583167 0.599399 4 6 0 -1.541789 0.731564 -0.217723 5 1 0 -2.174712 1.181231 -0.989221 6 6 0 -1.537779 -0.736765 -0.219003 7 1 0 -2.164818 -1.188525 -0.994064 8 6 0 -0.850914 -1.506756 0.628711 9 1 0 -0.214840 -1.118143 1.412256 10 1 0 -0.876502 -2.586196 0.598062 11 6 0 2.282849 0.667561 -0.424602 12 1 0 1.469679 1.259344 -0.827636 13 1 0 3.088312 1.267459 -0.023086 14 6 0 2.284979 -0.659803 -0.423756 15 1 0 3.092362 -1.256589 -0.021479 16 1 0 1.473684 -1.254712 -0.825986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081475 0.000000 3 H 1.080178 1.804427 0.000000 4 C 1.335400 2.134638 2.127267 0.000000 5 H 2.112121 3.098046 2.479540 1.094532 0.000000 6 C 2.490752 2.799835 3.480752 1.468335 2.162782 7 H 3.405209 3.859448 4.289333 2.162779 2.369782 8 C 3.010591 2.810642 4.090185 2.490750 3.405204 9 H 2.810630 2.235484 3.848614 2.799829 3.859444 10 H 4.090194 3.848636 5.169374 3.480754 4.289326 11 C 3.413933 3.129225 3.842415 3.830764 4.522444 12 H 2.753925 2.801990 3.056378 3.117609 3.648808 13 H 4.003900 3.601640 4.233116 4.665072 5.351660 14 C 3.955818 3.571486 4.650079 4.077071 4.857777 15 H 4.860570 4.313579 5.564363 5.046446 5.884008 16 H 3.892008 3.669294 4.725721 3.661742 4.389904 6 7 8 9 10 6 C 0.000000 7 H 1.094525 0.000000 8 C 1.335398 2.112110 0.000000 9 H 2.134625 3.098023 1.081459 0.000000 10 H 2.127270 2.479537 1.080178 1.804409 0.000000 11 C 4.075734 4.852946 3.956968 3.577882 4.649116 12 H 3.660559 4.385126 3.893252 3.675210 4.724972 13 H 5.045395 5.879628 4.861955 4.319967 5.563832 14 C 3.829012 4.517244 3.414505 3.135301 3.840582 15 H 4.663415 5.346821 4.004342 3.607263 4.231261 16 H 3.115383 3.642983 2.753802 2.807044 3.053545 11 12 13 14 15 11 C 0.000000 12 H 1.083462 0.000000 13 H 1.081602 1.807578 0.000000 14 C 1.327365 2.123902 2.126080 0.000000 15 H 2.126070 3.100469 2.524052 1.081595 0.000000 16 H 2.123910 2.514060 3.100487 1.083470 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258779 1.9637444 1.4817814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9588964673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 -0.000052 Rot= 1.000000 -0.000002 -0.000199 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713774045802E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097276 -0.000008327 -0.000019737 2 1 -0.000008179 0.000001092 -0.000009402 3 1 -0.000008098 -0.000000620 -0.000000733 4 6 -0.000138962 0.000006761 0.000033632 5 1 -0.000011782 -0.000001669 0.000011348 6 6 -0.000133417 -0.000004134 0.000025712 7 1 -0.000011773 0.000000469 0.000006618 8 6 -0.000100276 0.000004880 -0.000015711 9 1 -0.000007983 -0.000000343 -0.000005024 10 1 -0.000007802 0.000000374 -0.000001541 11 6 0.000228856 0.000183669 -0.000009834 12 1 0.000242232 -0.000118883 0.000153718 13 1 -0.000208042 -0.000126736 -0.000159040 14 6 0.000225146 -0.000182461 -0.000007913 15 1 -0.000206532 0.000123199 -0.000157512 16 1 0.000243888 0.000122730 0.000155418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243888 RMS 0.000111122 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 = 0.575134536 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 -0.855125 1.503837 0.628183 2 1 0 -0.213608 1.117347 1.408341 3 1 0 -0.886591 2.583173 0.599401 4 6 0 -1.541442 0.731565 -0.217888 5 1 0 -2.174085 1.181231 -0.989599 6 6 0 -1.537448 -0.736764 -0.219157 7 1 0 -2.164255 -1.188524 -0.994399 8 6 0 -0.850834 -1.506761 0.628746 9 1 0 -0.215019 -1.118154 1.412499 10 1 0 -0.876409 -2.586202 0.598075 11 6 0 2.282458 0.667560 -0.424488 12 1 0 1.468769 1.259350 -0.825040 13 1 0 3.088456 1.267444 -0.025502 14 6 0 2.284589 -0.659804 -0.423643 15 1 0 3.092508 -1.256588 -0.023895 16 1 0 1.472775 -1.254707 -0.823388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081464 0.000000 3 H 1.080179 1.804421 0.000000 4 C 1.335391 2.134617 2.127262 0.000000 5 H 2.112096 3.098010 2.479518 1.094521 0.000000 6 C 2.490751 2.799826 3.480752 1.468335 2.162774 7 H 3.405201 3.859433 4.289326 2.162777 2.369779 8 C 3.010601 2.810653 4.090196 2.490749 3.405192 9 H 2.810645 2.235506 3.848631 2.799825 3.859429 10 H 4.090205 3.848651 5.169385 3.480753 4.289314 11 C 3.413488 3.129204 3.841978 3.830011 4.521503 12 H 2.751747 2.799740 3.054384 3.115856 3.647406 13 H 4.004375 3.603063 4.233514 4.664775 5.350818 14 C 3.955437 3.571473 4.649720 4.076365 4.856901 15 H 4.860963 4.314774 5.564664 5.046174 5.883243 16 H 3.890468 3.667580 4.724433 3.660247 4.388737 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.134614 3.098005 1.081455 0.000000 10 H 2.127265 2.479521 1.080179 1.804408 0.000000 11 C 4.075042 4.852123 3.956576 3.577805 4.648768 12 H 3.659085 4.384019 3.891711 3.673452 4.723704 13 H 5.045130 5.878903 4.862330 4.321096 5.564134 14 C 3.828276 4.516361 3.414049 3.135210 3.840160 15 H 4.663135 5.346032 4.004806 3.608618 4.231669 16 H 3.113648 3.641650 2.751615 2.804726 3.051574 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806298 0.000000 14 C 1.327366 2.123636 2.125794 0.000000 15 H 2.125795 3.099726 2.524036 1.081057 0.000000 16 H 2.123633 2.514060 3.099724 1.082934 1.806302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259986 1.9643929 1.4821313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9682024569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.713766806035E-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 -0.000097009 -0.000000531 -0.000010455 2 1 -0.000004512 0.000000042 -0.000003887 3 1 -0.000008644 -0.000000029 -0.000000476 4 6 -0.000143997 -0.000000152 0.000027711 5 1 -0.000015972 -0.000000007 0.000005556 6 6 -0.000137153 -0.000000334 0.000021584 7 1 -0.000013730 -0.000000014 0.000003612 8 6 -0.000101111 -0.000000324 -0.000007921 9 1 -0.000006555 -0.000000141 -0.000002225 10 1 -0.000008136 -0.000000043 -0.000001031 11 6 0.000230739 0.000001683 -0.000015229 12 1 0.000004562 -0.000000704 0.000032858 13 1 0.000034477 -0.000000767 -0.000035942 14 6 0.000228682 -0.000000374 -0.000012100 15 1 0.000034143 0.000000824 -0.000035438 16 1 0.000004217 0.000000870 0.000033385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230739 RMS 0.000060269 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 = 0.0004183504 Magnitude of analytic gradient = 0.0004175579 Magnitude of difference = 0.0000051439 Angle between gradients (degrees)= 0.6967 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 = 0.867221912 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 = 11.49256 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338300 1.404892 0.509468 2 1 0 -0.052679 1.044133 1.493514 3 1 0 -0.238286 2.477088 0.401508 4 6 0 -1.236628 0.697648 -0.282992 5 1 0 -1.827315 1.222397 -1.033147 6 6 0 -1.234108 -0.701794 -0.283037 7 1 0 -1.822956 -1.228642 -1.033154 8 6 0 -0.333079 -1.405829 0.509301 9 1 0 -0.049108 -1.044288 1.493551 10 1 0 -0.229624 -2.477745 0.401455 11 6 0 1.465732 0.700553 -0.243483 12 1 0 1.327155 1.242320 -1.171860 13 1 0 2.018630 1.247974 0.510268 14 6 0 1.468030 -0.695804 -0.243024 15 1 0 2.022838 -1.240717 0.511195 16 1 0 1.332167 -1.238538 -1.171270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086312 0.000000 3 H 1.082249 1.811156 0.000000 4 C 1.391107 2.162813 2.152123 0.000000 5 H 2.151774 3.092754 2.481430 1.089498 0.000000 6 C 2.422532 2.756841 3.400817 1.399445 2.148737 7 H 3.394022 3.831897 4.278068 2.148748 2.451043 8 C 2.810726 2.655111 3.885570 2.422549 3.394033 9 H 2.655283 2.088423 3.691670 2.756927 3.831981 10 H 3.885659 3.691548 4.954841 3.400831 4.278055 11 C 2.077874 2.332547 2.544753 2.702650 3.426375 12 H 2.372136 3.007895 2.539831 2.767622 3.157581 13 H 2.362148 2.301878 2.572201 3.395412 4.144162 14 C 2.870887 2.890588 3.659806 3.042775 3.893981 15 H 3.546015 3.239330 4.352791 3.874546 4.824479 16 H 3.550078 3.772195 4.329645 3.337148 4.007194 6 7 8 9 10 6 C 0.000000 7 H 1.089489 0.000000 8 C 1.391156 2.151811 0.000000 9 H 2.162820 3.092694 1.086324 0.000000 10 H 2.152096 2.481344 1.082284 1.811094 0.000000 11 C 3.042577 3.893693 2.870410 2.890760 3.659475 12 H 3.336113 4.006006 3.548996 3.771880 4.328714 13 H 3.874433 4.824268 3.545872 3.239884 4.352869 14 C 2.702440 3.426194 2.077046 2.332131 2.544149 15 H 3.395429 4.144308 2.361697 2.301426 2.572132 16 H 2.768179 3.158160 2.371782 3.007810 2.539348 11 12 13 14 15 11 C 0.000000 12 H 1.083788 0.000000 13 H 1.083285 1.818714 0.000000 14 C 1.396360 2.153812 2.156127 0.000000 15 H 2.156024 3.079305 2.488695 1.083323 0.000000 16 H 2.153765 2.480863 3.079211 1.083817 1.818714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151395 3.9045680 2.4736283 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643716215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.002118 -0.000007 0.000313 Rot= 0.999953 -0.000008 0.009670 0.000005 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) = 0.111543337018 A.U. after 17 cycles NFock= 16 Conv=0.26D-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=1.14D-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=4.01D-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 0.015867582 -0.003652183 -0.003228366 2 1 -0.001149898 0.000426948 0.000477269 3 1 0.000246089 -0.000196380 -0.000165669 4 6 -0.002122896 -0.005762807 -0.002628774 5 1 -0.000447839 0.000179988 0.000573551 6 6 -0.002137448 0.005759098 -0.002626980 7 1 -0.000444655 -0.000181559 0.000571570 8 6 0.015832610 0.003690566 -0.003215349 9 1 -0.001147939 -0.000421953 0.000480060 10 1 0.000255262 0.000203245 -0.000172876 11 6 -0.014067322 0.008183991 0.005681305 12 1 0.000862426 -0.000315740 -0.000230227 13 1 0.000804951 -0.000329264 -0.000478729 14 6 -0.014003758 -0.008230918 0.005671545 15 1 0.000809324 0.000328958 -0.000485111 16 1 0.000843513 0.000318010 -0.000223220 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867582 RMS 0.005085075 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 = 0.000023457 at pt 42 Maximum DWI gradient std dev = 0.030626869 at pt 30 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 -0.321006 1.400909 0.505666 2 1 0 -0.067418 1.049197 1.502089 3 1 0 -0.235507 2.474882 0.399423 4 6 0 -1.238884 0.691453 -0.285801 5 1 0 -1.833754 1.225162 -1.025765 6 6 0 -1.236382 -0.695606 -0.285846 7 1 0 -1.829356 -1.231427 -1.025794 8 6 0 -0.315821 -1.401796 0.505517 9 1 0 -0.063846 -1.049352 1.502120 10 1 0 -0.226768 -2.475508 0.399322 11 6 0 1.450277 0.709210 -0.237211 12 1 0 1.338578 1.239052 -1.176314 13 1 0 2.030542 1.244611 0.504901 14 6 0 1.452635 -0.704509 -0.236764 15 1 0 2.034798 -1.237342 0.505762 16 1 0 1.343426 -1.235232 -1.175689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086678 0.000000 3 H 1.082597 1.810167 0.000000 4 C 1.404367 2.167225 2.157989 0.000000 5 H 2.159762 3.088843 2.479386 1.089157 0.000000 6 C 2.420699 2.758175 3.394605 1.387062 2.143288 7 H 3.398482 3.833519 4.278823 2.143295 2.456593 8 C 2.802711 2.657486 3.878962 2.420728 3.398508 9 H 2.657599 2.098552 3.696706 2.758220 3.833561 10 H 3.879021 3.696625 4.950398 3.394616 4.278813 11 C 2.041508 2.333271 2.522850 2.689659 3.416560 12 H 2.368432 3.030959 2.547149 2.781401 3.175932 13 H 2.356736 2.331096 2.580634 3.408862 4.156452 14 C 2.851279 2.899941 3.655556 3.032391 3.891851 15 H 3.536974 3.261938 4.352723 3.881214 4.834790 16 H 3.542108 3.792043 4.328851 3.342506 4.021255 6 7 8 9 10 6 C 0.000000 7 H 1.089148 0.000000 8 C 1.404419 2.159798 0.000000 9 H 2.167211 3.088775 1.086704 0.000000 10 H 2.157969 2.479311 1.082620 1.810147 0.000000 11 C 3.032162 3.891519 2.850806 2.900065 3.655144 12 H 3.341594 4.020165 3.541140 3.791780 4.327920 13 H 3.881045 4.834521 3.536791 3.262387 4.352686 14 C 2.689480 3.416383 2.040742 2.332884 2.522189 15 H 3.408921 4.156607 2.356365 2.330746 2.580517 16 H 2.781803 3.176323 2.367974 3.030780 2.546459 11 12 13 14 15 11 C 0.000000 12 H 1.084031 0.000000 13 H 1.083555 1.818056 0.000000 14 C 1.413721 2.161757 2.164049 0.000000 15 H 2.163963 3.073537 2.481956 1.083591 0.000000 16 H 2.161715 2.474289 3.073455 1.084054 1.818042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261210 3.9383108 2.4886627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2405595790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= 0.000200 0.000001 0.000169 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) = 0.107279114499 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-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=1.07D-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=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032964674 -0.007804758 -0.007441240 2 1 -0.002354844 0.000868235 0.001119855 3 1 0.000485943 -0.000405540 -0.000357360 4 6 -0.004014219 -0.010476420 -0.005179883 5 1 -0.001047578 0.000451135 0.001258564 6 6 -0.004047001 0.010461115 -0.005180611 7 1 -0.001044320 -0.000455029 0.001257316 8 6 0.032930209 0.007915507 -0.007426804 9 1 -0.002353608 -0.000875461 0.001119124 10 1 0.000486850 0.000407167 -0.000358175 11 6 -0.029561617 0.016244721 0.012102619 12 1 0.001763206 -0.000633050 -0.000541420 13 1 0.001765823 -0.000646907 -0.000960705 14 6 -0.029494786 -0.016341593 0.012095484 15 1 0.001765226 0.000651206 -0.000964551 16 1 0.001756042 0.000639673 -0.000542214 ------------------------------------------------------------------- Cartesian Forces: Max 0.032964674 RMS 0.010524295 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 = 0.000013511 at pt 17 Maximum DWI gradient std dev = 0.010512637 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 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 -0.303623 1.396846 0.501635 2 1 0 -0.081912 1.054493 1.509618 3 1 0 -0.232498 2.472550 0.397205 4 6 0 -1.240973 0.686093 -0.288530 5 1 0 -1.840711 1.228213 -1.017725 6 6 0 -1.238487 -0.690254 -0.288576 7 1 0 -1.836293 -1.234504 -1.017759 8 6 0 -0.298456 -1.397675 0.501493 9 1 0 -0.078330 -1.054696 1.509644 10 1 0 -0.223761 -2.473167 0.397103 11 6 0 1.434660 0.717707 -0.230778 12 1 0 1.349453 1.235230 -1.180111 13 1 0 2.041959 1.240738 0.499251 14 6 0 1.437051 -0.713058 -0.230335 15 1 0 2.046207 -1.233440 0.500095 16 1 0 1.354269 -1.231364 -1.179487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087379 0.000000 3 H 1.083099 1.808598 0.000000 4 C 1.417093 2.170825 2.163026 0.000000 5 H 2.167839 3.083993 2.477246 1.088717 0.000000 6 C 2.419585 2.759586 3.389047 1.376349 2.138889 7 H 3.403180 3.834710 4.279782 2.138895 2.462721 8 C 2.794526 2.660139 3.872192 2.419621 3.403213 9 H 2.660244 2.109193 3.701723 2.759622 3.834743 10 H 3.872248 3.701648 4.945725 3.389061 4.279775 11 C 2.004816 2.332894 2.500651 2.676443 3.407045 12 H 2.363693 3.052230 2.553714 2.794060 3.194301 13 H 2.350773 2.359312 2.588615 3.421384 4.168512 14 C 2.831505 2.908423 3.650932 3.022056 3.890018 15 H 3.527054 3.283697 4.351718 3.887427 4.844754 16 H 3.533025 3.810387 4.326982 3.347496 4.035292 6 7 8 9 10 6 C 0.000000 7 H 1.088709 0.000000 8 C 1.417149 2.167878 0.000000 9 H 2.170801 3.083915 1.087409 0.000000 10 H 2.163007 2.477171 1.083125 1.808579 0.000000 11 C 3.021823 3.889679 2.831034 2.908543 3.650517 12 H 3.346604 4.034219 3.532079 3.810132 4.326062 13 H 3.887252 4.844480 3.526864 3.284134 4.351668 14 C 2.676270 3.406865 2.004060 2.332514 2.499992 15 H 3.421443 4.168656 2.350408 2.358982 2.588491 16 H 2.794443 3.194660 2.363229 3.052045 2.553015 11 12 13 14 15 11 C 0.000000 12 H 1.084584 0.000000 13 H 1.084120 1.816549 0.000000 14 C 1.430767 2.169233 2.171527 0.000000 15 H 2.171438 3.066413 2.474182 1.084157 0.000000 16 H 2.169191 2.466599 3.066328 1.084612 1.816529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373550 3.9731547 2.5035509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269262094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= 0.000155 0.000000 0.000166 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) = 0.100352742956 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.27D-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=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.71D-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 0.046322076 -0.011348761 -0.011363570 2 1 -0.003173555 0.001230411 0.001420491 3 1 0.000730112 -0.000570713 -0.000530902 4 6 -0.004950298 -0.012425621 -0.006890831 5 1 -0.001591290 0.000712420 0.001901189 6 6 -0.004988506 0.012405276 -0.006891600 7 1 -0.001587173 -0.000718493 0.001900327 8 6 0.046277691 0.011505039 -0.011348677 9 1 -0.003170915 -0.001241673 0.001419081 10 1 0.000727932 0.000573017 -0.000530175 11 6 -0.042028277 0.021888896 0.017466130 12 1 0.002317687 -0.000959045 -0.000664350 13 1 0.002376697 -0.000976932 -0.001338024 14 6 -0.041948014 -0.022026162 0.017456387 15 1 0.002373189 0.000982980 -0.001340806 16 1 0.002312643 0.000969360 -0.000664672 ------------------------------------------------------------------- Cartesian Forces: Max 0.046322076 RMS 0.014742387 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 = 0.006491381 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 = 0.78375 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286147 1.392504 0.497151 2 1 0 -0.095669 1.059891 1.515885 3 1 0 -0.228987 2.469996 0.394707 4 6 0 -1.242707 0.681743 -0.291056 5 1 0 -1.848113 1.231597 -1.008933 6 6 0 -1.240235 -0.685911 -0.291102 7 1 0 -1.843677 -1.237916 -1.008970 8 6 0 -0.280996 -1.393274 0.497015 9 1 0 -0.092074 -1.060144 1.515904 10 1 0 -0.220263 -2.470602 0.394609 11 6 0 1.418690 0.725751 -0.224096 12 1 0 1.359369 1.230881 -1.183052 13 1 0 2.052416 1.236332 0.493524 14 6 0 1.421111 -0.721153 -0.223656 15 1 0 2.056645 -1.229007 0.494357 16 1 0 1.364167 -1.226970 -1.182430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088454 0.000000 3 H 1.083859 1.806436 0.000000 4 C 1.428797 2.173414 2.166968 0.000000 5 H 2.175757 3.078189 2.474956 1.088211 0.000000 6 C 2.418975 2.760989 3.384185 1.367657 2.135798 7 H 3.407846 3.835407 4.280905 2.135803 2.469517 8 C 2.785783 2.662793 3.864975 2.419017 3.407885 9 H 2.662894 2.120038 3.706443 2.761020 3.835433 10 H 3.865029 3.706368 4.940606 3.384200 4.280900 11 C 1.967543 2.330765 2.477932 2.662603 3.397625 12 H 2.357314 3.070934 2.558829 2.804997 3.212205 13 H 2.343774 2.385502 2.595475 3.432342 4.179895 14 C 2.811021 2.915261 3.645357 3.011410 3.888151 15 H 3.515822 3.303791 4.349330 3.892758 4.854029 16 H 3.522240 3.826455 4.323547 3.351645 4.048876 6 7 8 9 10 6 C 0.000000 7 H 1.088203 0.000000 8 C 1.428856 2.175799 0.000000 9 H 2.173383 3.078101 1.088486 0.000000 10 H 2.166948 2.474879 1.083887 1.806413 0.000000 11 C 3.011173 3.887809 2.810552 2.915378 3.644947 12 H 3.350762 4.047810 3.521309 3.826205 4.322642 13 H 3.892584 4.853754 3.515630 3.304224 4.349277 14 C 2.662434 3.397441 1.966795 2.330389 2.477283 15 H 3.432393 4.180023 2.343408 2.385177 2.595346 16 H 2.805373 3.212549 2.356853 3.070745 2.558142 11 12 13 14 15 11 C 0.000000 12 H 1.085483 0.000000 13 H 1.085025 1.814180 0.000000 14 C 1.446906 2.175934 2.178220 0.000000 15 H 2.178128 3.057932 2.465343 1.085064 0.000000 16 H 2.175890 2.457856 3.057837 1.085514 1.814152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500225 4.0104275 2.5189081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345963542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= 0.000109 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000087 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) = 0.915749099842E-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=2.51D-03 Max=2.75D-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=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.13D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054853788 -0.014153472 -0.014780974 2 1 -0.003504960 0.001451864 0.001369021 3 1 0.001003019 -0.000718753 -0.000700597 4 6 -0.004775542 -0.011853821 -0.007532256 5 1 -0.001981011 0.000923801 0.002431207 6 6 -0.004810080 0.011832812 -0.007533018 7 1 -0.001976136 -0.000931482 0.002430512 8 6 0.054795700 0.014336436 -0.014764197 9 1 -0.003500865 -0.001464597 0.001367144 10 1 0.000998764 0.000721642 -0.000699055 11 6 -0.050575964 0.024396840 0.021350549 12 1 0.002451101 -0.001246820 -0.000575790 13 1 0.002533802 -0.001269085 -0.001560723 14 6 -0.050485947 -0.024559136 0.021337435 15 1 0.002527993 0.001275413 -0.001562936 16 1 0.002446337 0.001258358 -0.000576322 ------------------------------------------------------------------- Cartesian Forces: Max 0.054853788 RMS 0.017443162 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 = 0.000018811 at pt 45 Maximum DWI gradient std dev = 0.004525751 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 = 1.04499 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268627 1.387877 0.492193 2 1 0 -0.108386 1.065278 1.520771 3 1 0 -0.224836 2.467202 0.391868 4 6 0 -1.244057 0.678322 -0.293359 5 1 0 -1.855833 1.235279 -0.999397 6 6 0 -1.241594 -0.682496 -0.293406 7 1 0 -1.851378 -1.241629 -0.999437 8 6 0 -0.263497 -1.388589 0.492063 9 1 0 -0.104774 -1.065576 1.520783 10 1 0 -0.216130 -2.467796 0.391778 11 6 0 1.402389 0.733267 -0.217165 12 1 0 1.368054 1.226053 -1.185045 13 1 0 2.061599 1.231441 0.487869 14 6 0 1.404838 -0.728721 -0.216730 15 1 0 2.065805 -1.224093 0.488695 16 1 0 1.372835 -1.222100 -1.184425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089826 0.000000 3 H 1.084862 1.803711 0.000000 4 C 1.439453 2.174983 2.169894 0.000000 5 H 2.183427 3.071437 2.472530 1.087641 0.000000 6 C 2.418734 2.762266 3.379941 1.360820 2.133911 7 H 3.412384 3.835530 4.282149 2.133915 2.476912 8 C 2.776471 2.665288 3.857287 2.418782 3.412430 9 H 2.665385 2.130857 3.710712 2.762292 3.835551 10 H 3.857338 3.710640 4.935006 3.379956 4.282145 11 C 1.929766 2.326605 2.454651 2.648112 3.388202 12 H 2.349051 3.086610 2.562109 2.813936 3.229241 13 H 2.335476 2.409011 2.600790 3.441456 4.190257 14 C 2.789811 2.920134 3.638702 3.000380 3.886109 15 H 3.503138 3.321672 4.345351 3.896919 4.862323 16 H 3.509619 3.839818 4.318357 3.354657 4.061680 6 7 8 9 10 6 C 0.000000 7 H 1.087633 0.000000 8 C 1.439515 2.183469 0.000000 9 H 2.174946 3.071340 1.089860 0.000000 10 H 2.169873 2.472449 1.084891 1.803684 0.000000 11 C 3.000140 3.885764 2.789346 2.920246 3.638299 12 H 3.353781 4.060622 3.508704 3.839569 4.317468 13 H 3.896746 4.862052 3.502948 3.322104 4.345301 14 C 2.647946 3.388015 1.929029 2.326231 2.454018 15 H 3.441497 4.190367 2.335106 2.408682 2.600658 16 H 2.814307 3.229575 2.348598 3.086418 2.561442 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 1.086190 1.810987 0.000000 14 C 1.461990 2.181772 2.184039 0.000000 15 H 2.183945 3.048192 2.455537 1.086230 0.000000 16 H 2.181726 2.448158 3.048086 1.086684 1.810951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644804 4.0504328 2.5348886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672377409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= 0.000062 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000105 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) = 0.816960131151E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=7.53D-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 0.059563968 -0.016239251 -0.017622783 2 1 -0.003465835 0.001550614 0.001105102 3 1 0.001284612 -0.000842826 -0.000863233 4 6 -0.003891656 -0.010033803 -0.007434388 5 1 -0.002224667 0.001081123 0.002847712 6 6 -0.003918561 0.010014907 -0.007435253 7 1 -0.002219210 -0.001089836 0.002847052 8 6 0.059490539 0.016434139 -0.017602917 9 1 -0.003460624 -0.001563212 0.001102984 10 1 0.001278815 0.000846345 -0.000861160 11 6 -0.055900541 0.024634306 0.023972309 12 1 0.002276991 -0.001472000 -0.000364041 13 1 0.002362935 -0.001496791 -0.001639626 14 6 -0.055804281 -0.024809503 0.023954489 15 1 0.002355582 0.001502340 -0.001641426 16 1 0.002271933 0.001483450 -0.000364820 ------------------------------------------------------------------- Cartesian Forces: Max 0.059563968 RMS 0.018981892 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 = 0.000013988 at pt 45 Maximum DWI gradient std dev = 0.003300768 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 = 0.26124 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 -0.251118 1.382993 0.486770 2 1 0 -0.119845 1.070563 1.524253 3 1 0 -0.219965 2.464176 0.388644 4 6 0 -1.245017 0.675691 -0.295440 5 1 0 -1.863765 1.239219 -0.989120 6 6 0 -1.242561 -0.679871 -0.295486 7 1 0 -1.859291 -1.245599 -0.989162 8 6 0 -0.246011 -1.383648 0.486645 9 1 0 -0.116215 -1.070904 1.524257 10 1 0 -0.211281 -2.464757 0.388561 11 6 0 1.385804 0.740225 -0.210002 12 1 0 1.375321 1.220811 -1.186073 13 1 0 2.069314 1.226135 0.482432 14 6 0 1.388281 -0.735730 -0.209573 15 1 0 2.073493 -1.218770 0.483252 16 1 0 1.380084 -1.216820 -1.185457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091429 0.000000 3 H 1.086074 1.800496 0.000000 4 C 1.449125 2.175596 2.171953 0.000000 5 H 2.190788 3.063780 2.469986 1.087017 0.000000 6 C 2.418737 2.763325 3.376206 1.355565 2.133056 7 H 3.416737 3.835041 4.283476 2.133059 2.484823 8 C 2.766645 2.667527 3.849160 2.418791 3.416789 9 H 2.667618 2.141470 3.714454 2.763347 3.835058 10 H 3.849209 3.714384 4.928940 3.376223 4.283474 11 C 1.891601 2.320289 2.430818 2.632999 3.378715 12 H 2.338805 3.099026 2.563323 2.820737 3.245121 13 H 2.325731 2.429405 2.604292 3.448603 4.199375 14 C 2.767943 2.922891 3.630939 2.988937 3.883803 15 H 3.488982 3.336984 4.339699 3.899725 4.869455 16 H 3.495167 3.850252 4.311343 3.356321 4.073480 6 7 8 9 10 6 C 0.000000 7 H 1.087010 0.000000 8 C 1.449188 2.190830 0.000000 9 H 2.175553 3.063676 1.091464 0.000000 10 H 2.171929 2.469899 1.086105 1.800464 0.000000 11 C 2.988692 3.883455 2.767485 2.922995 3.630546 12 H 3.355450 4.072428 3.494269 3.850003 4.310475 13 H 3.899555 4.869188 3.488799 3.337413 4.339656 14 C 2.632837 3.378528 1.890880 2.319918 2.430205 15 H 3.448632 4.199466 2.325359 2.429069 2.604159 16 H 2.821105 3.245445 2.338363 3.098831 2.562678 11 12 13 14 15 11 C 0.000000 12 H 1.088020 0.000000 13 H 1.087548 1.807086 0.000000 14 C 1.475957 2.186727 2.188971 0.000000 15 H 2.188876 3.037375 2.444909 1.087589 0.000000 16 H 2.186680 2.437636 3.037256 1.088055 1.807044 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4809081 4.0932679 2.5515583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7265688830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.712515658934E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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=3.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061518925 -0.017618093 -0.019835933 2 1 -0.003190596 0.001561187 0.000747373 3 1 0.001549326 -0.000934430 -0.001012544 4 6 -0.002690988 -0.007930938 -0.006937841 5 1 -0.002352422 0.001188029 0.003167774 6 6 -0.002709986 0.007915473 -0.006938912 7 1 -0.002346578 -0.001197296 0.003167060 8 6 0.061429742 0.017814262 -0.019811985 9 1 -0.003184692 -0.001572682 0.000745294 10 1 0.001542378 0.000938507 -0.001010102 11 6 -0.058747050 0.023522366 0.025584804 12 1 0.001920337 -0.001631058 -0.000106772 13 1 0.002000593 -0.001654259 -0.001605150 14 6 -0.058646289 -0.023701240 0.025561447 15 1 0.001992407 0.001658502 -0.001606664 16 1 0.001914893 0.001641669 -0.000107848 ------------------------------------------------------------------- Cartesian Forces: Max 0.061518925 RMS 0.019696757 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 = 0.000010178 at pt 45 Maximum DWI gradient std dev = 0.002473824 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 = 1.56746 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233668 1.377897 0.480906 2 1 0 -0.129930 1.075698 1.526385 3 1 0 -0.214347 2.460948 0.385001 4 6 0 -1.245603 0.673696 -0.297310 5 1 0 -1.871835 1.243376 -0.978088 6 6 0 -1.243151 -0.677879 -0.297357 7 1 0 -1.867340 -1.249788 -0.978133 8 6 0 -0.228588 -1.378498 0.480789 9 1 0 -0.126280 -1.076075 1.526383 10 1 0 -0.205688 -2.461515 0.384927 11 6 0 1.368992 0.746627 -0.202630 12 1 0 1.381085 1.215217 -1.186186 13 1 0 2.075477 1.220493 0.477337 14 6 0 1.371499 -0.742183 -0.202209 15 1 0 2.079628 -1.213115 0.478153 16 1 0 1.385829 -1.211193 -1.185574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093212 0.000000 3 H 1.087460 1.796887 0.000000 4 C 1.457920 2.175361 2.173317 0.000000 5 H 2.197806 3.055280 2.467339 1.086353 0.000000 6 C 2.418878 2.764115 3.372875 1.351578 2.133041 7 H 3.420879 3.833940 4.284867 2.133042 2.493168 8 C 2.756400 2.669472 3.840667 2.418937 3.420937 9 H 2.669556 2.151776 3.717665 2.764134 3.833952 10 H 3.840714 3.717599 4.922470 3.372894 4.284866 11 C 1.853171 2.311829 2.406485 2.617325 3.369133 12 H 2.326604 3.108163 2.562397 2.825391 3.259691 13 H 2.314505 2.446484 2.605867 3.453785 4.207143 14 C 2.745532 2.923528 3.622122 2.977075 3.881192 15 H 3.473426 3.349568 4.332406 3.901097 4.875351 16 H 3.478982 3.857735 4.302544 3.356524 4.084157 6 7 8 9 10 6 C 0.000000 7 H 1.086346 0.000000 8 C 1.457984 2.197847 0.000000 9 H 2.175313 3.055171 1.093249 0.000000 10 H 2.173292 2.467246 1.087492 1.796851 0.000000 11 C 2.976825 3.880841 2.745083 2.923622 3.621742 12 H 3.355659 4.083112 3.478105 3.857486 4.301698 13 H 3.900931 4.875089 3.473252 3.349993 4.332371 14 C 2.617171 3.368947 1.852474 2.311461 2.405899 15 H 3.453803 4.207217 2.314135 2.446139 2.605736 16 H 2.825755 3.260006 2.326177 3.107964 2.561778 11 12 13 14 15 11 C 0.000000 12 H 1.089544 0.000000 13 H 1.089048 1.802642 0.000000 14 C 1.488812 2.190826 2.193049 0.000000 15 H 2.192956 3.025688 2.433612 1.089090 0.000000 16 H 2.190781 2.426415 3.025555 1.089579 1.802595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993426 4.1388887 2.5689167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9127558993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.606208008942E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-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 0.061408509 -0.018305482 -0.021388067 2 1 -0.002782159 0.001514393 0.000372288 3 1 0.001776243 -0.000988454 -0.001144015 4 6 -0.001418093 -0.006015371 -0.006255187 5 1 -0.002391526 0.001249777 0.003406335 6 6 -0.001430649 0.006003731 -0.006256509 7 1 -0.002385507 -0.001259218 0.003405494 8 6 0.061303970 0.018494995 -0.021359243 9 1 -0.002775990 -0.001524276 0.000370505 10 1 0.001768461 0.000992945 -0.001141300 11 6 -0.059606672 0.021652718 0.026352879 12 1 0.001476684 -0.001728981 0.000145459 13 1 0.001548089 -0.001744625 -0.001487444 14 6 -0.059502035 -0.021827954 0.026323570 15 1 0.001539695 0.001747411 -0.001488778 16 1 0.001470980 0.001738389 0.000144014 ------------------------------------------------------------------- Cartesian Forces: Max 0.061408509 RMS 0.019788127 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= -0.0038770030 Current lowest Hessian eigenvalue = 0.0003203645 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007929 at pt 45 Maximum DWI gradient std dev = 0.001966013 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82871 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216317 1.372648 0.474635 2 1 0 -0.138608 1.080671 1.527270 3 1 0 -0.207986 2.457565 0.380908 4 6 0 -1.245834 0.672188 -0.298989 5 1 0 -1.880004 1.247720 -0.966260 6 6 0 -1.243386 -0.676374 -0.299037 7 1 0 -1.875488 -1.254164 -0.966308 8 6 0 -0.211269 -1.373196 0.474528 9 1 0 -0.134937 -1.081078 1.527262 10 1 0 -0.199355 -2.458116 0.380844 11 6 0 1.352012 0.752493 -0.195072 12 1 0 1.385343 1.209317 -1.185472 13 1 0 2.080093 1.214581 0.472682 14 6 0 1.354549 -0.748097 -0.194660 15 1 0 2.084216 -1.207195 0.473493 16 1 0 1.390069 -1.205263 -1.184866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095138 0.000000 3 H 1.088990 1.792985 0.000000 4 C 1.465962 2.174403 2.174157 0.000000 5 H 2.204459 3.045990 2.464595 1.085661 0.000000 6 C 2.419076 2.764623 3.369860 1.348565 2.133685 7 H 3.424808 3.832250 4.286314 2.133685 2.501889 8 C 2.745848 2.671144 3.831906 2.419142 3.424872 9 H 2.671220 2.161753 3.720411 2.764639 3.832260 10 H 3.831950 3.720350 4.915689 3.369881 4.286315 11 C 1.814596 2.301329 2.381727 2.601164 3.359451 12 H 2.312563 3.114153 2.559369 2.827977 3.272922 13 H 2.301844 2.460228 2.605521 3.457088 4.213551 14 C 2.722707 2.922149 3.612349 2.964808 3.878271 15 H 3.456593 3.359423 4.323566 3.901031 4.880014 16 H 3.461219 3.862386 4.292055 3.355232 4.093689 6 7 8 9 10 6 C 0.000000 7 H 1.085655 0.000000 8 C 1.466024 2.204496 0.000000 9 H 2.174353 3.045877 1.095175 0.000000 10 H 2.174130 2.464496 1.089023 1.792947 0.000000 11 C 2.964551 3.877917 2.722272 2.922231 3.611984 12 H 3.354373 4.092652 3.460367 3.862135 4.291233 13 H 3.900868 4.879756 3.456433 3.359843 4.323542 14 C 2.601020 3.359269 1.813931 2.300970 2.381174 15 H 3.457095 4.213608 2.301480 2.459873 2.605395 16 H 2.828338 3.273228 2.312157 3.113952 2.558780 11 12 13 14 15 11 C 0.000000 12 H 1.091188 0.000000 13 H 1.090652 1.797826 0.000000 14 C 1.500592 2.194112 2.196329 0.000000 15 H 2.196241 3.013323 2.421779 1.090694 0.000000 16 H 2.194070 2.414584 3.013177 1.091224 1.797776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5197206 4.1871732 2.5869182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1249772761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.500985961226E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-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=9.61D-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 0.059605203 -0.018312769 -0.022252598 2 1 -0.002312895 0.001434300 0.000025502 3 1 0.001949872 -0.001001800 -0.001254677 4 6 -0.000207409 -0.004442837 -0.005498621 5 1 -0.002362504 0.001271332 0.003572102 6 6 -0.000215567 0.004434883 -0.005500188 7 1 -0.002356531 -0.001280636 0.003571083 8 6 0.059486463 0.018489303 -0.022218371 9 1 -0.002306855 -0.001442376 0.000024225 10 1 0.001941539 0.001006509 -0.001251757 11 6 -0.058746190 0.019347076 0.026360154 12 1 0.001013684 -0.001773110 0.000362691 13 1 0.001074674 -0.001774000 -0.001311990 14 6 -0.058638015 -0.019512542 0.026324857 15 1 0.001066596 0.001775435 -0.001313235 16 1 0.001007934 0.001781231 0.000360822 ------------------------------------------------------------------- Cartesian Forces: Max 0.059605203 RMS 0.019353072 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 = 0.000006792 at pt 67 Maximum DWI gradient std dev = 0.001659871 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 = 2.08996 # 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 -0.199102 1.367305 0.467988 2 1 0 -0.145913 1.085516 1.527028 3 1 0 -0.200897 2.454082 0.376318 4 6 0 -1.245732 0.671045 -0.300500 5 1 0 -1.888272 1.252236 -0.953551 6 6 0 -1.243286 -0.675233 -0.300548 7 1 0 -1.883736 -1.258713 -0.953603 8 6 0 -0.194091 -1.367803 0.467891 9 1 0 -0.142222 -1.085948 1.527016 10 1 0 -0.192295 -2.454617 0.376264 11 6 0 1.334913 0.757844 -0.187348 12 1 0 1.388155 1.203126 -1.184034 13 1 0 2.083223 1.208441 0.468537 14 6 0 1.337483 -0.753495 -0.186947 15 1 0 2.087319 -1.201051 0.469343 16 1 0 1.392861 -1.199045 -1.183435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097178 0.000000 3 H 1.090638 1.788891 0.000000 4 C 1.473359 2.172843 2.174623 0.000000 5 H 2.210726 3.035932 2.461751 1.084951 0.000000 6 C 2.419282 2.764868 3.367096 1.346280 2.134844 7 H 3.428539 3.830009 4.287830 2.134844 2.510953 8 C 2.735113 2.672614 3.822988 2.419354 3.428608 9 H 2.672682 2.171467 3.722817 2.764882 3.830015 10 H 3.823028 3.722761 4.908706 3.367120 4.287832 11 C 1.775981 2.288951 2.356619 2.584583 3.349689 12 H 2.296849 3.117218 2.554344 2.828622 3.284891 13 H 2.287847 2.470741 2.603330 3.458635 4.218652 14 C 2.699597 2.918927 3.601726 2.952153 3.875066 15 H 3.438630 3.366661 4.313303 3.899568 4.883500 16 H 3.442048 3.864408 4.279980 3.352459 4.102129 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 C 1.473418 2.210757 0.000000 9 H 2.172791 3.035818 1.097214 0.000000 10 H 2.174594 2.461646 1.090670 1.788852 0.000000 11 C 2.951886 3.874707 2.699179 2.918996 3.601378 12 H 3.351605 4.101100 3.441226 3.864156 4.279186 13 H 3.899407 4.883246 3.438487 3.367077 4.313292 14 C 2.584453 3.349516 1.775360 2.288606 2.356107 15 H 3.458633 4.218694 2.287497 2.470379 2.603216 16 H 2.828981 3.285189 2.296469 3.117019 2.553789 11 12 13 14 15 11 C 0.000000 12 H 1.092929 0.000000 13 H 1.092332 1.792802 0.000000 14 C 1.511342 2.196615 2.198859 0.000000 15 H 2.198779 3.000426 2.409496 1.092372 0.000000 16 H 2.196580 2.402176 3.000266 1.092964 1.792750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5419243 4.2379740 2.6054909 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3619358832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000108 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) = 0.399435446954E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=9.87D-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 0.056270461 -0.017636484 -0.022395205 2 1 -0.001832983 0.001339080 -0.000266427 3 1 0.002058658 -0.000972215 -0.001342444 4 6 0.000866779 -0.003218344 -0.004721248 5 1 -0.002279789 0.001256048 0.003667813 6 6 0.000860959 0.003213623 -0.004723010 7 1 -0.002274093 -0.001264956 0.003666577 8 6 0.056139686 0.017794686 -0.022355462 9 1 -0.001827408 -0.001345364 -0.000267050 10 1 0.002050048 0.000976925 -0.001339378 11 6 -0.056270555 0.016759979 0.025631233 12 1 0.000578493 -0.001770040 0.000528091 13 1 0.000626898 -0.001748567 -0.001099204 14 6 -0.056159636 -0.016910269 0.025590380 15 1 0.000619559 0.001748922 -0.001100439 16 1 0.000572923 0.001776975 0.000525772 ------------------------------------------------------------------- Cartesian Forces: Max 0.056270555 RMS 0.018424632 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 = 0.001488498 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 = 2.35122 # 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 -0.182058 1.361938 0.460984 2 1 0 -0.151923 1.090315 1.525780 3 1 0 -0.193077 2.450562 0.371146 4 6 0 -1.245310 0.670168 -0.301861 5 1 0 -1.896689 1.256928 -0.939805 6 6 0 -1.242866 -0.674358 -0.301909 7 1 0 -1.892132 -1.263437 -0.939862 8 6 0 -0.177090 -1.362390 0.460900 9 1 0 -0.148213 -1.090768 1.525767 10 1 0 -0.184508 -2.451080 0.371104 11 6 0 1.317741 0.762692 -0.179469 12 1 0 1.389615 1.196623 -1.181977 13 1 0 2.084960 1.202089 0.464957 14 6 0 1.320346 -0.758388 -0.179082 15 1 0 2.089030 -1.194699 0.465759 16 1 0 1.394301 -1.192518 -1.181387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099308 0.000000 3 H 1.092381 1.784698 0.000000 4 C 1.480197 2.170781 2.174842 0.000000 5 H 2.216573 3.025075 2.458791 1.084229 0.000000 6 C 2.419466 2.764900 3.364548 1.344528 2.136413 7 H 3.432101 3.827253 4.289443 2.136411 2.520369 8 C 2.724332 2.674016 3.814042 2.419544 3.432174 9 H 2.674074 2.181086 3.725075 2.764913 3.827256 10 H 3.814078 3.725025 4.901650 3.364576 4.289448 11 C 1.737433 2.274890 2.331235 2.567639 3.339901 12 H 2.279651 3.117626 2.547444 2.827471 3.295766 13 H 2.272650 2.478202 2.599411 3.458562 4.222546 14 C 2.676319 2.914075 3.590343 2.939122 3.871628 15 H 3.419687 3.371469 4.301732 3.896767 4.885902 16 H 3.421628 3.864051 4.266400 3.348241 4.109594 6 7 8 9 10 6 C 0.000000 7 H 1.084225 0.000000 8 C 1.480252 2.216595 0.000000 9 H 2.170729 3.024962 1.099342 0.000000 10 H 2.174813 2.458680 1.092412 1.784660 0.000000 11 C 2.938845 3.871263 2.675923 2.914132 3.590016 12 H 3.347394 4.108574 3.420842 3.863800 4.265637 13 H 3.896609 4.885652 3.419567 3.371879 4.301736 14 C 2.567528 3.339741 1.736868 2.274566 2.330771 15 H 3.458555 4.222576 2.272322 2.477837 2.599313 16 H 2.827830 3.296059 2.279306 3.117432 2.546929 11 12 13 14 15 11 C 0.000000 12 H 1.094753 0.000000 13 H 1.094066 1.787716 0.000000 14 C 1.521082 2.198333 2.200657 0.000000 15 H 2.200587 2.987078 2.396791 1.094104 0.000000 16 H 2.198306 2.389146 2.986905 1.094785 1.787665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5658109 4.2911515 2.6245469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6221807028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000144 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) = 0.304074720640E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051430303 -0.016253290 -0.021767549 2 1 -0.001377587 0.001242413 -0.000488255 3 1 0.002093069 -0.000897481 -0.001405557 4 6 0.001757373 -0.002289252 -0.003943126 5 1 -0.002152986 0.001204914 0.003690440 6 6 0.001752046 0.002287109 -0.003944993 7 1 -0.002147813 -0.001213199 0.003688969 8 6 0.051291199 0.016388499 -0.021722837 9 1 -0.001372740 -0.001247066 -0.000488151 10 1 0.002084478 0.000901974 -0.001402409 11 6 -0.052169599 0.013950942 0.024148772 12 1 0.000204235 -0.001723831 0.000632503 13 1 0.000236604 -0.001672704 -0.000864873 14 6 -0.052057941 -0.014081180 0.024103465 15 1 0.000230315 0.001672354 -0.000866154 16 1 0.000199043 0.001729799 0.000629756 ------------------------------------------------------------------- Cartesian Forces: Max 0.052169599 RMS 0.016996260 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 = 0.001431000 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 = 2.61248 # 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 -0.165230 1.356633 0.453628 2 1 0 -0.156755 1.095221 1.523632 3 1 0 -0.184493 2.447086 0.365243 4 6 0 -1.244572 0.669486 -0.303088 5 1 0 -1.905371 1.261819 -0.924752 6 6 0 -1.242130 -0.673676 -0.303137 7 1 0 -1.900794 -1.268361 -0.924815 8 6 0 -0.160311 -1.357042 0.453560 9 1 0 -0.153026 -1.095691 1.523620 10 1 0 -0.175959 -2.447586 0.365214 11 6 0 1.300540 0.767023 -0.171441 12 1 0 1.389841 1.189737 -1.179401 13 1 0 2.085406 1.195504 0.462000 14 6 0 1.303183 -0.762761 -0.171070 15 1 0 2.089453 -1.188115 0.462796 16 1 0 1.394507 -1.185608 -1.178824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101507 0.000000 3 H 1.094199 1.780498 0.000000 4 C 1.486529 2.168295 2.174925 0.000000 5 H 2.221938 3.013303 2.455680 1.083503 0.000000 6 C 2.419619 2.764800 3.362214 1.343164 2.138325 7 H 3.435532 3.824014 4.291210 2.138322 2.530184 8 C 2.713679 2.675567 3.805230 2.419701 3.435609 9 H 2.675616 2.190915 3.727478 2.764812 3.824015 10 H 3.805260 3.727436 4.894679 3.362246 4.291219 11 C 1.699068 2.259357 2.305637 2.550381 3.330190 12 H 2.261169 3.115651 2.538775 2.824663 3.305822 13 H 2.256412 2.482822 2.593889 3.456994 4.225373 14 C 2.652982 2.907839 3.578257 2.925716 3.868046 15 H 3.399914 3.374084 4.288942 3.892683 4.887338 16 H 3.400098 3.861588 4.251335 3.342608 4.116266 6 7 8 9 10 6 C 0.000000 7 H 1.083500 0.000000 8 C 1.486578 2.221950 0.000000 9 H 2.168245 3.013195 1.101538 0.000000 10 H 2.174896 2.455565 1.094228 1.780463 0.000000 11 C 2.925428 3.867674 2.652615 2.907884 3.577954 12 H 3.341768 4.115256 3.399355 3.861339 4.250609 13 H 3.892526 4.887092 3.399824 3.374491 4.288967 14 C 2.550293 3.330050 1.698572 2.259062 2.305232 15 H 3.456985 4.225396 2.256116 2.482459 2.593815 16 H 2.825023 3.306111 2.260868 3.115469 2.538306 11 12 13 14 15 11 C 0.000000 12 H 1.096652 0.000000 13 H 1.095836 1.782706 0.000000 14 C 1.529786 2.199202 2.201692 0.000000 15 H 2.201637 2.973289 2.383622 1.095870 0.000000 16 H 2.199186 2.375350 2.973102 1.096680 1.782658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5912259 4.3465927 2.6439796 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9042646527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.217532193062E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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= 15 RMS=1.76D-08 Max=7.82D-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 0.045026225 -0.014120138 -0.020306791 2 1 -0.000972015 0.001154861 -0.000630794 3 1 0.002043432 -0.000775051 -0.001442010 4 6 0.002423221 -0.001589175 -0.003164657 5 1 -0.001987420 0.001115486 0.003630280 6 6 0.002416834 0.001588773 -0.003166493 7 1 -0.001983036 -0.001122943 0.003628586 8 6 0.044884829 0.014228429 -0.020258684 9 1 -0.000968063 -0.001158137 -0.000629975 10 1 0.002035205 0.000779121 -0.001438868 11 6 -0.046350741 0.010932089 0.021865690 12 1 -0.000084771 -0.001634477 0.000671135 13 1 -0.000073399 -0.001547616 -0.000621063 14 6 -0.046242419 -0.011037977 0.021818014 15 1 -0.000078438 0.001546993 -0.000622424 16 1 -0.000089444 0.001639761 0.000668054 ------------------------------------------------------------------- Cartesian Forces: Max 0.046350741 RMS 0.015036940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509278 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 = 2.87375 # 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 -0.148685 1.351518 0.445893 2 1 0 -0.160554 1.100514 1.520661 3 1 0 -0.175040 2.443768 0.358318 4 6 0 -1.243503 0.668944 -0.304188 5 1 0 -1.914551 1.266960 -0.907911 6 6 0 -1.241064 -0.673133 -0.304238 7 1 0 -1.909955 -1.273536 -0.907983 8 6 0 -0.143822 -1.351889 0.445845 9 1 0 -0.156809 -1.100997 1.520654 10 1 0 -0.166544 -2.444250 0.358303 11 6 0 1.283369 0.770778 -0.163253 12 1 0 1.388962 1.182323 -1.176393 13 1 0 2.084658 1.188618 0.459747 14 6 0 1.286054 -0.766553 -0.162901 15 1 0 2.088684 -1.181231 0.460536 16 1 0 1.393607 -1.178171 -1.175831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103753 0.000000 3 H 1.096073 1.776396 0.000000 4 C 1.492366 2.165434 2.174978 0.000000 5 H 2.226705 3.000362 2.452368 1.082779 0.000000 6 C 2.419752 2.764703 3.360128 1.342079 2.140553 7 H 3.438889 3.820318 4.293226 2.140550 2.540500 8 C 2.703411 2.677647 3.796795 2.419838 3.438969 9 H 2.677687 2.201514 3.730511 2.764714 3.820315 10 H 3.796820 3.730477 4.888025 3.360165 4.293239 11 C 1.661052 2.242589 2.279888 2.532848 3.320754 12 H 2.241606 3.111558 2.528376 2.820314 3.315485 13 H 2.239319 2.484809 2.586876 3.454029 4.227328 14 C 2.629701 2.900516 3.565477 2.911919 3.864465 15 H 3.379474 3.374803 4.274987 3.887341 4.887962 16 H 3.377569 3.857316 4.234703 3.335557 4.122421 6 7 8 9 10 6 C 0.000000 7 H 1.082777 0.000000 8 C 1.492405 2.226705 0.000000 9 H 2.165388 3.000261 1.103780 0.000000 10 H 2.174950 2.452251 1.096098 1.776367 0.000000 11 C 2.911618 3.864086 2.629371 2.900551 3.565203 12 H 3.334728 4.121424 3.376880 3.857074 4.234020 13 H 3.887186 4.887721 3.379422 3.375209 4.275035 14 C 2.532791 3.320640 1.660643 2.242334 2.279553 15 H 3.454021 4.227349 2.239067 2.484457 2.586836 16 H 2.820679 3.315774 2.241361 3.111394 2.527962 11 12 13 14 15 11 C 0.000000 12 H 1.098623 0.000000 13 H 1.097626 1.777917 0.000000 14 C 1.537333 2.199062 2.201851 0.000000 15 H 2.201814 2.958976 2.369852 1.097655 0.000000 16 H 2.199061 2.360499 2.958776 1.098647 1.777874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179896 4.4042160 2.6636386 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2066600601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.142645017225E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036961055 -0.011181171 -0.017940799 2 1 -0.000635486 0.001085086 -0.000688054 3 1 0.001897189 -0.000602214 -0.001448792 4 6 0.002811720 -0.001055354 -0.002371293 5 1 -0.001783714 0.000980099 0.003467815 6 6 0.002803102 0.001055661 -0.002372907 7 1 -0.001780416 -0.000986540 0.003465951 8 6 0.036826806 0.011259696 -0.017892395 9 1 -0.000632478 -0.001087309 -0.000686647 10 1 0.001889765 0.000605700 -0.001445780 11 6 -0.038670116 0.007709004 0.018717450 12 1 -0.000268484 -0.001495918 0.000641958 13 1 -0.000285198 -0.001369697 -0.000377355 14 6 -0.038572243 -0.007787091 0.018670910 15 1 -0.000288924 0.001369244 -0.000378795 16 1 -0.000272579 0.001500804 0.000638733 ------------------------------------------------------------------- Cartesian Forces: Max 0.038670116 RMS 0.012504813 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001814461 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 = 3.13500 # 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 -0.132559 1.346835 0.437690 2 1 0 -0.163523 1.106763 1.516892 3 1 0 -0.164494 2.440818 0.349759 4 6 0 -1.242061 0.668504 -0.305143 5 1 0 -1.924704 1.272425 -0.888381 6 6 0 -1.239627 -0.672693 -0.305194 7 1 0 -1.920091 -1.279036 -0.888464 8 6 0 -0.127759 -1.347175 0.437666 9 1 0 -0.159763 -1.107257 1.516893 10 1 0 -0.156038 -2.441281 0.349761 11 6 0 1.266341 0.773805 -0.154867 12 1 0 1.387141 1.174118 -1.173022 13 1 0 2.082795 1.181301 0.458372 14 6 0 1.269070 -0.769611 -0.154537 15 1 0 2.086803 -1.173914 0.459152 16 1 0 1.391764 -1.169937 -1.172478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106015 0.000000 3 H 1.097976 1.772541 0.000000 4 C 1.497642 2.162204 2.175120 0.000000 5 H 2.230647 2.985722 2.448769 1.082076 0.000000 6 C 2.419911 2.764862 3.358396 1.341199 2.143110 7 H 3.442260 3.816190 4.295652 2.143105 2.551465 8 C 2.694014 2.681011 3.789191 2.419999 3.442342 9 H 2.681042 2.214024 3.735112 2.764871 3.816182 10 H 3.789209 3.735086 4.882106 3.358438 4.295671 11 C 1.623702 2.224893 2.254078 2.515105 3.312013 12 H 2.221196 3.105597 2.516140 2.814527 3.325507 13 H 2.221626 2.484344 2.578466 3.449723 4.228722 14 C 2.606653 2.892539 3.551939 2.897695 3.861170 15 H 3.358601 3.374058 4.259881 3.880719 4.888006 16 H 3.354153 3.851622 4.216242 3.327036 4.128535 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497671 2.230632 0.000000 9 H 2.162164 2.985633 1.106036 0.000000 10 H 2.175094 2.448652 1.097996 1.772521 0.000000 11 C 2.897383 3.860786 2.606370 2.892568 3.551703 12 H 3.326221 4.127557 3.353529 3.851393 4.215612 13 H 3.880569 4.887773 3.358596 3.374468 4.259961 14 C 2.515085 3.311935 1.623397 2.224691 2.253826 15 H 3.449722 4.228749 2.221433 2.484012 2.578473 16 H 2.814898 3.325801 2.221019 3.105460 2.515794 11 12 13 14 15 11 C 0.000000 12 H 1.100673 0.000000 13 H 1.099414 1.773536 0.000000 14 C 1.543419 2.197575 2.200877 0.000000 15 H 2.200860 2.943938 2.355218 1.099437 0.000000 16 H 2.197589 2.344060 2.943724 1.100690 1.773502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458099 4.4639307 2.6832350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5270073846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.824538248392E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027175352 -0.007392013 -0.014607666 2 1 -0.000383723 0.001040890 -0.000656384 3 1 0.001634677 -0.000377716 -0.001420313 4 6 0.002834729 -0.000633107 -0.001530651 5 1 -0.001534596 0.000781896 0.003165855 6 6 0.002823233 0.000632808 -0.001531767 7 1 -0.001532715 -0.000787148 0.003163952 8 6 0.027062240 0.007439810 -0.014564160 9 1 -0.000381535 -0.001042428 -0.000654664 10 1 0.001628649 0.000380502 -0.001417634 11 6 -0.028989135 0.004342444 0.014645667 12 1 -0.000326324 -0.001292320 0.000546149 13 1 -0.000382885 -0.001127991 -0.000142820 14 6 -0.028912701 -0.004390733 0.014605618 15 1 -0.000385400 0.001128088 -0.000144297 16 1 -0.000329866 0.001297017 0.000543116 ------------------------------------------------------------------- Cartesian Forces: Max 0.028989135 RMS 0.009372048 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002628318 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 = 3.39620 # 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 -0.117211 1.343188 0.428766 2 1 0 -0.166019 1.115411 1.512233 3 1 0 -0.152392 2.438739 0.338027 4 6 0 -1.240171 0.668143 -0.305848 5 1 0 -1.936936 1.278261 -0.864254 6 6 0 -1.237746 -0.672334 -0.305899 7 1 0 -1.932313 -1.284913 -0.864352 8 6 0 -0.112479 -1.343505 0.428769 9 1 0 -0.162243 -1.115917 1.512247 10 1 0 -0.143979 -2.439183 0.338050 11 6 0 1.249791 0.775741 -0.146197 12 1 0 1.384720 1.164624 -1.169312 13 1 0 2.079869 1.173342 0.458331 14 6 0 1.252564 -0.771570 -0.145891 15 1 0 2.083859 -1.165950 0.459098 16 1 0 1.389316 -1.160405 -1.168791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108227 0.000000 3 H 1.099865 1.769221 0.000000 4 C 1.502126 2.158534 2.175511 0.000000 5 H 2.233275 2.968225 2.444747 1.081455 0.000000 6 C 2.420260 2.765905 3.357291 1.340479 2.146031 7 H 3.445818 3.811759 4.298769 2.146023 2.563178 8 C 2.686697 2.687569 3.783543 2.420347 3.445897 9 H 2.687593 2.231331 3.743591 2.765912 3.811743 10 H 3.783553 3.743572 4.877929 3.357338 4.298793 11 C 1.587852 2.206873 2.228487 2.497394 3.305051 12 H 2.200348 3.098047 2.501630 2.807510 3.337570 13 H 2.203833 2.481548 2.568792 3.444104 4.230244 14 C 2.584321 2.884866 3.537536 2.883069 3.858855 15 H 3.337874 3.372782 4.243732 3.872753 4.887968 16 H 3.330133 3.845296 4.195379 3.316995 4.135673 6 7 8 9 10 6 C 0.000000 7 H 1.081456 0.000000 8 C 1.502143 2.233247 0.000000 9 H 2.158501 2.968153 1.108241 0.000000 10 H 2.175489 2.444637 1.099879 1.769211 0.000000 11 C 2.882753 3.858475 2.584099 2.884900 3.537347 12 H 3.316206 4.134724 3.329591 3.845091 4.194817 13 H 3.872613 4.887751 3.337931 3.373206 4.243855 14 C 2.497417 3.305019 1.587667 2.206735 2.228332 15 H 3.444116 4.230285 2.203712 2.481250 2.568859 16 H 2.807890 3.337874 2.200253 3.097948 2.501367 11 12 13 14 15 11 C 0.000000 12 H 1.102814 0.000000 13 H 1.101167 1.769895 0.000000 14 C 1.547313 2.194015 2.198227 0.000000 15 H 2.198230 2.927814 2.339296 1.101181 0.000000 16 H 2.194043 2.325034 2.927587 1.102822 1.769872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738302 4.5253036 2.7019200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8580264210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = 0.399333994426E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 0.015881318 -0.002817454 -0.010333262 2 1 -0.000228864 0.001028746 -0.000538401 3 1 0.001221986 -0.000109523 -0.001344111 4 6 0.002316227 -0.000275486 -0.000578681 5 1 -0.001212479 0.000485477 0.002650139 6 6 0.002302249 0.000272845 -0.000578911 7 1 -0.001212373 -0.000489383 0.002648484 8 6 0.015807955 0.002836971 -0.010302262 9 1 -0.000227119 -0.001029982 -0.000536827 10 1 0.001218186 0.000111554 -0.001342093 11 6 -0.017369056 0.001110063 0.009679559 12 1 -0.000230884 -0.000990112 0.000393488 13 1 -0.000351659 -0.000800220 0.000069956 14 6 -0.017328198 -0.001129106 0.009653176 15 1 -0.000353287 0.000801016 0.000068572 16 1 -0.000234002 0.000994593 0.000391175 ------------------------------------------------------------------- Cartesian Forces: Max 0.017369056 RMS 0.005709307 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 = 0.000008733 at pt 19 Maximum DWI gradient std dev = 0.005022737 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 = 3.65711 # 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 -0.104113 1.342774 0.418331 2 1 0 -0.168990 1.131530 1.506254 3 1 0 -0.138207 2.439300 0.318022 4 6 0 -1.237912 0.667869 -0.305664 5 1 0 -1.954295 1.283817 -0.831333 6 6 0 -1.235506 -0.672066 -0.305715 7 1 0 -1.949680 -1.290524 -0.831449 8 6 0 -0.099443 -1.343080 0.418363 9 1 0 -0.165186 -1.132056 1.506284 10 1 0 -0.129827 -2.439722 0.318067 11 6 0 1.235419 0.775720 -0.137133 12 1 0 1.383365 1.153177 -1.165074 13 1 0 2.076010 1.164779 0.461267 14 6 0 1.238218 -0.771556 -0.136850 15 1 0 2.079980 -1.157370 0.462016 16 1 0 1.387917 -1.148894 -1.164580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110139 0.000000 3 H 1.101632 1.767231 0.000000 4 C 1.505047 2.154210 2.176305 0.000000 5 H 2.233453 2.945305 2.440151 1.081169 0.000000 6 C 2.421543 2.770134 3.357634 1.339937 2.149049 7 H 3.449975 3.808156 4.302825 2.149038 2.574345 8 C 2.685858 2.704078 3.783909 2.421620 3.450045 9 H 2.704099 2.263589 3.763944 2.770131 3.808124 10 H 3.783912 3.763929 4.879029 3.357679 4.302853 11 C 1.557060 2.190819 2.204884 2.481411 3.303688 12 H 2.180758 3.089703 2.483720 2.800928 3.356847 13 H 2.187798 2.476516 2.558844 3.437613 4.234188 14 C 2.565242 2.881278 3.522932 2.869087 3.859923 15 H 3.320074 3.374517 4.228135 3.863837 4.889533 16 H 3.307592 3.841568 4.171606 3.306560 4.147230 6 7 8 9 10 6 C 0.000000 7 H 1.081171 0.000000 8 C 1.505055 2.233421 0.000000 9 H 2.154185 2.945254 1.110146 0.000000 10 H 2.176290 2.440063 1.101638 1.767229 0.000000 11 C 2.868793 3.859571 2.565101 2.881341 3.522807 12 H 3.305827 4.146344 3.307157 3.841413 4.171136 13 H 3.863729 4.889357 3.320210 3.374978 4.228316 14 C 2.481476 3.303708 1.556996 2.190752 2.204830 15 H 3.437642 4.234258 2.187756 2.476269 2.558983 16 H 2.801315 3.357170 2.180746 3.089648 2.483551 11 12 13 14 15 11 C 0.000000 12 H 1.104999 0.000000 13 H 1.102744 1.767732 0.000000 14 C 1.547279 2.186986 2.192951 0.000000 15 H 2.192967 2.910554 2.322153 1.102749 0.000000 16 H 2.187016 2.302075 2.910315 1.104999 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973622 4.5842052 2.7155508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1564409959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000475 0.000001 0.000619 Rot= 1.000000 0.000001 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.165037814895E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004765245 0.001791525 -0.005691335 2 1 -0.000159322 0.001035548 -0.000374850 3 1 0.000622529 0.000133116 -0.001187019 4 6 0.000909035 0.000043034 0.000586173 5 1 -0.000729013 0.000035558 0.001783926 6 6 0.000895618 -0.000050080 0.000587338 7 1 -0.000730854 -0.000037925 0.001783156 8 6 0.004746385 -0.001790956 -0.005680138 9 1 -0.000157284 -0.001036740 -0.000374007 10 1 0.000621832 -0.000131917 -0.001186188 11 6 -0.005242986 -0.000923399 0.004417081 12 1 0.000046811 -0.000537716 0.000228626 13 1 -0.000193062 -0.000367075 0.000235425 14 6 -0.005244665 0.000927593 0.004409724 15 1 -0.000194334 0.000368045 0.000234426 16 1 0.000044065 0.000541388 0.000227663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691335 RMS 0.002184099 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 = 0.000006297 at pt 33 Maximum DWI gradient std dev = 0.014512442 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.91499 # 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 -0.098598 1.350868 0.405961 2 1 0 -0.173198 1.165229 1.498641 3 1 0 -0.127165 2.446326 0.281207 4 6 0 -1.237653 0.667729 -0.301904 5 1 0 -1.977052 1.284044 -0.794787 6 6 0 -1.235279 -0.671949 -0.301949 7 1 0 -1.972488 -1.290832 -0.794902 8 6 0 -0.093938 -1.351178 0.406006 9 1 0 -0.169315 -1.165793 1.498681 10 1 0 -0.118766 -2.446730 0.281258 11 6 0 1.230673 0.773990 -0.129172 12 1 0 1.390893 1.143716 -1.159566 13 1 0 2.072588 1.159207 0.471310 14 6 0 1.233450 -0.769800 -0.128896 15 1 0 2.076520 -1.151780 0.472036 16 1 0 1.395372 -1.139335 -1.159089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110845 0.000000 3 H 1.102909 1.767901 0.000000 4 C 1.505057 2.150008 2.176376 0.000000 5 H 2.230437 2.920243 2.435312 1.081429 0.000000 6 C 2.425895 2.783049 3.360302 1.339680 2.149192 7 H 3.454289 3.811826 4.304600 2.149183 2.574881 8 C 2.702050 2.744528 3.799700 2.425944 3.454333 9 H 2.744562 2.331025 3.812010 2.783029 3.811772 10 H 3.799698 3.811985 4.893063 3.360333 4.304622 11 C 1.544706 2.184878 2.192908 2.476643 3.315523 12 H 2.170799 3.084300 2.465182 2.805602 3.390547 13 H 2.180609 2.469615 2.555725 3.434691 4.244781 14 C 2.560792 2.893418 3.516095 2.864048 3.868980 15 H 3.316437 3.388758 4.223626 3.859189 4.895868 16 H 3.298854 3.851617 4.153256 3.306518 4.168779 6 7 8 9 10 6 C 0.000000 7 H 1.081432 0.000000 8 C 1.505062 2.230419 0.000000 9 H 2.149983 2.920203 1.110850 0.000000 10 H 2.176368 2.435262 1.102911 1.767901 0.000000 11 C 2.863828 3.868711 2.560732 2.893549 3.516031 12 H 3.305893 4.168014 3.298521 3.851540 4.152872 13 H 3.859151 4.895775 3.316644 3.389283 4.223852 14 C 2.476721 3.315580 1.544694 2.184849 2.192899 15 H 3.434720 4.244871 2.180598 2.469407 2.555890 16 H 2.805969 3.390879 2.170817 3.084264 2.465054 11 12 13 14 15 11 C 0.000000 12 H 1.106382 0.000000 13 H 1.103535 1.767683 0.000000 14 C 1.543793 2.179132 2.187571 0.000000 15 H 2.187578 2.898536 2.310990 1.103538 0.000000 16 H 2.179144 2.283056 2.898295 1.106378 1.767679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963031 4.6134742 2.7082901 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2161267724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000490 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.584595088014E-03 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434872 0.003135680 -0.003413860 2 1 -0.000069863 0.000931744 -0.000337017 3 1 0.000154124 0.000055010 -0.000939525 4 6 -0.000616721 0.000142296 0.001530304 5 1 -0.000258376 -0.000240282 0.000833961 6 6 -0.000624500 -0.000151245 0.001532665 7 1 -0.000260326 0.000239340 0.000834482 8 6 0.000440255 -0.003137432 -0.003412578 9 1 -0.000067252 -0.000932628 -0.000336943 10 1 0.000154678 -0.000054505 -0.000939689 11 6 0.000135570 -0.000300123 0.001842127 12 1 0.000302755 -0.000148189 0.000178040 13 1 -0.000075469 -0.000070081 0.000304473 14 6 0.000125650 0.000309722 0.001841773 15 1 -0.000076383 0.000070198 0.000303975 16 1 0.000300985 0.000150496 0.000177813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413860 RMS 0.001134690 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 = 0.000000303 at pt 82 Maximum DWI gradient std dev = 0.029666564 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16534 # 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 -0.097392 1.361668 0.393519 2 1 0 -0.175401 1.203591 1.490273 3 1 0 -0.122819 2.454302 0.240536 4 6 0 -1.240451 0.667598 -0.295301 5 1 0 -1.994572 1.280062 -0.770721 6 6 0 -1.238101 -0.671847 -0.295335 7 1 0 -1.990065 -1.286920 -0.770809 8 6 0 -0.092709 -1.361982 0.393569 9 1 0 -0.171404 -1.204187 1.490318 10 1 0 -0.114376 -2.454697 0.240575 11 6 0 1.232496 0.773506 -0.123034 12 1 0 1.406688 1.139829 -1.152823 13 1 0 2.069584 1.157055 0.485907 14 6 0 1.235246 -0.769284 -0.122761 15 1 0 2.073482 -1.149632 0.486611 16 1 0 1.411106 -1.135352 -1.152355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110829 0.000000 3 H 1.103585 1.768865 0.000000 4 C 1.504258 2.147066 2.174520 0.000000 5 H 2.227422 2.902986 2.430009 1.081589 0.000000 6 C 2.431239 2.799106 3.362115 1.339446 2.146669 7 H 3.457295 3.822060 4.301880 2.146664 2.566986 8 C 2.723654 2.791373 3.819470 2.431264 3.457318 9 H 2.791425 2.407781 3.866375 2.799084 3.822006 10 H 3.819466 3.866334 4.909006 3.362132 4.301893 11 C 1.543166 2.184011 2.189552 2.481201 3.330175 12 H 2.168558 3.081076 2.451261 2.822356 3.425527 13 H 2.178574 2.459852 2.559236 3.436013 4.255773 14 C 2.565818 2.912737 3.516793 2.867660 3.879612 15 H 3.320841 3.406240 4.227603 3.859516 4.902383 16 H 3.301576 3.869256 4.144718 3.319025 4.192674 6 7 8 9 10 6 C 0.000000 7 H 1.081591 0.000000 8 C 1.504260 2.227413 0.000000 9 H 2.147041 2.902941 1.110833 0.000000 10 H 2.174514 2.429981 1.103586 1.768865 0.000000 11 C 2.867504 3.879415 2.565804 2.912920 3.516755 12 H 3.318489 4.192014 3.301299 3.869235 4.144371 13 H 3.859533 4.902356 3.321081 3.406806 4.227838 14 C 2.481274 3.330246 1.543162 2.183993 2.189545 15 H 3.436030 4.255863 2.178562 2.459658 2.559385 16 H 2.822697 3.425860 2.168571 3.081038 2.451126 11 12 13 14 15 11 C 0.000000 12 H 1.106798 0.000000 13 H 1.103918 1.767813 0.000000 14 C 1.542792 2.176036 2.185721 0.000000 15 H 2.185722 2.893785 2.306690 1.103920 0.000000 16 H 2.176038 2.275186 2.893548 1.106796 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809205 4.6164657 2.6886313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1090040774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000104 0.000000 -0.000153 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) = -0.140586998526E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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 0.000189097 0.002405665 -0.002747835 2 1 -0.000014946 0.000740903 -0.000326622 3 1 0.000065525 -0.000061796 -0.000736023 4 6 -0.000768038 0.000060482 0.001575581 5 1 -0.000216648 -0.000129665 0.000456083 6 6 -0.000772057 -0.000066437 0.001578119 7 1 -0.000217579 0.000128934 0.000456781 8 6 0.000195180 -0.002406329 -0.002747110 9 1 -0.000012474 -0.000741404 -0.000326750 10 1 0.000065571 0.000062186 -0.000736220 11 6 0.000517421 0.000005243 0.001321436 12 1 0.000315817 -0.000063873 0.000180706 13 1 -0.000087019 -0.000042724 0.000275679 14 6 0.000512822 0.000000830 0.001320461 15 1 -0.000087494 0.000042441 0.000275274 16 1 0.000314821 0.000065546 0.000180440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747835 RMS 0.000916698 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 = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025186869 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 = 4.42594 # 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 -0.096420 1.371935 0.380475 2 1 0 -0.176498 1.242117 1.480807 3 1 0 -0.119576 2.460809 0.198945 4 6 0 -1.244262 0.667434 -0.287862 5 1 0 -2.010779 1.276142 -0.749208 6 6 0 -1.241928 -0.671707 -0.287884 7 1 0 -2.006315 -1.283063 -0.749265 8 6 0 -0.091709 -1.372249 0.380527 9 1 0 -0.172370 -1.242735 1.480856 10 1 0 -0.111099 -2.461195 0.198973 11 6 0 1.235257 0.773323 -0.117000 12 1 0 1.425356 1.137302 -1.145044 13 1 0 2.065904 1.155004 0.502532 14 6 0 1.237990 -0.769077 -0.116734 15 1 0 2.069779 -1.147595 0.503210 16 1 0 1.429728 -1.132732 -1.144586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110854 0.000000 3 H 1.104145 1.769639 0.000000 4 C 1.503508 2.144428 2.172117 0.000000 5 H 2.224889 2.887683 2.424682 1.082088 0.000000 6 C 2.436260 2.815338 3.362935 1.339143 2.144310 7 H 3.460206 3.833795 4.298310 2.144308 2.559208 8 C 2.744188 2.837731 3.837459 2.436274 3.460218 9 H 2.837799 2.484855 3.919480 2.815326 3.833754 10 H 3.837453 3.919425 4.922011 3.362943 4.298316 11 C 1.542460 2.183073 2.187008 2.487653 3.345035 12 H 2.167502 3.077665 2.438194 2.842955 3.461645 13 H 2.176604 2.448057 2.563907 3.437972 4.266249 14 C 2.571342 2.932203 3.517784 2.873051 3.890687 15 H 3.324984 3.422306 4.231599 3.860440 4.908565 16 H 3.305798 3.887488 4.137506 3.335386 4.218541 6 7 8 9 10 6 C 0.000000 7 H 1.082089 0.000000 8 C 1.503508 2.224883 0.000000 9 H 2.144403 2.887632 1.110857 0.000000 10 H 2.172112 2.424664 1.104147 1.769639 0.000000 11 C 2.872935 3.890536 2.571352 2.932413 3.517758 12 H 3.334912 4.217959 3.305556 3.887500 4.137180 13 H 3.860490 4.908578 3.325235 3.422885 4.231830 14 C 2.487723 3.345115 1.542460 2.183062 2.187001 15 H 3.437979 4.266332 2.176591 2.447872 2.564046 16 H 2.843278 3.461976 2.167512 3.077623 2.438055 11 12 13 14 15 11 C 0.000000 12 H 1.107020 0.000000 13 H 1.104299 1.767802 0.000000 14 C 1.542403 2.174123 2.184266 0.000000 15 H 2.184265 2.890117 2.302602 1.104301 0.000000 16 H 2.174120 2.270039 2.889888 1.107018 1.767800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664296 4.6144204 2.6678725 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9853172671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 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) = -0.717455817323E-03 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133206 0.001724545 -0.002146449 2 1 -0.000000944 0.000565826 -0.000314796 3 1 0.000045294 -0.000124094 -0.000554686 4 6 -0.000643222 0.000058308 0.001277868 5 1 -0.000155742 -0.000088456 0.000344098 6 6 -0.000644986 -0.000061891 0.001279928 7 1 -0.000156227 0.000087972 0.000344620 8 6 0.000138512 -0.001724669 -0.002145914 9 1 0.000001117 -0.000566069 -0.000314927 10 1 0.000044973 0.000124430 -0.000554772 11 6 0.000455517 0.000029036 0.001008313 12 1 0.000255927 -0.000045725 0.000171349 13 1 -0.000090965 -0.000038343 0.000213730 14 6 0.000453404 -0.000025723 0.001007163 15 1 -0.000091171 0.000037943 0.000213397 16 1 0.000255309 0.000046910 0.000171076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146449 RMS 0.000704841 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 = 0.033043155 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 = 4.68719 # 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 -0.095454 1.381532 0.367171 2 1 0 -0.177339 1.280182 1.470426 3 1 0 -0.116484 2.465879 0.157316 4 6 0 -1.248325 0.667263 -0.280242 5 1 0 -2.026663 1.272559 -0.727326 6 6 0 -1.246000 -0.671555 -0.280252 7 1 0 -2.022230 -1.279539 -0.727354 8 6 0 -0.090710 -1.381845 0.367226 9 1 0 -0.173072 -1.280814 1.470477 10 1 0 -0.107983 -2.466254 0.157338 11 6 0 1.238207 0.773134 -0.110938 12 1 0 1.444772 1.135115 -1.136690 13 1 0 2.061763 1.152949 0.519766 14 6 0 1.240929 -0.768871 -0.110680 15 1 0 2.065621 -1.145560 0.520416 16 1 0 1.449108 -1.130457 -1.136243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110922 0.000000 3 H 1.104668 1.770265 0.000000 4 C 1.502809 2.141849 2.169687 0.000000 5 H 2.222468 2.872311 2.419790 1.082625 0.000000 6 C 2.440917 2.831287 3.363148 1.338820 2.142169 7 H 3.462911 3.845261 4.294493 2.142167 2.552102 8 C 2.763381 2.882870 3.853532 2.440928 3.462920 9 H 2.882949 2.560999 3.970555 2.831288 3.845237 10 H 3.853523 3.970489 4.932140 3.363151 4.294495 11 C 1.541878 2.182104 2.184613 2.494537 3.359871 12 H 2.166707 3.073978 2.425471 2.864466 3.498190 13 H 2.174654 2.435881 2.569030 3.439852 4.276069 14 C 2.576527 2.951270 3.518238 2.878822 3.901902 15 H 3.328652 3.437675 4.235082 3.861298 4.914361 16 H 3.309987 3.905282 4.130134 3.352713 4.245313 6 7 8 9 10 6 C 0.000000 7 H 1.082626 0.000000 8 C 1.502809 2.222463 0.000000 9 H 2.141827 2.872255 1.110925 0.000000 10 H 2.169681 2.419776 1.104669 1.770265 0.000000 11 C 2.878729 3.901780 2.576547 2.951489 3.518214 12 H 3.352283 4.244787 3.309767 3.905311 4.129820 13 H 3.861365 4.914398 3.328902 3.438247 4.235301 14 C 2.494603 3.359952 1.541880 2.182096 2.184606 15 H 3.439853 4.276145 2.174641 2.435705 2.569165 16 H 2.864773 3.498515 2.166715 3.073933 2.425332 11 12 13 14 15 11 C 0.000000 12 H 1.107189 0.000000 13 H 1.104668 1.767722 0.000000 14 C 1.542007 2.172421 2.182801 0.000000 15 H 2.182799 2.886682 2.298512 1.104669 0.000000 16 H 2.172415 2.265576 2.886460 1.107187 1.767720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536731 4.6108668 2.6477064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8647658985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 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) = -0.115252645008E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089165 0.001207677 -0.001580613 2 1 0.000004663 0.000417558 -0.000293743 3 1 0.000031655 -0.000160703 -0.000394502 4 6 -0.000467455 0.000067129 0.000956948 5 1 -0.000090438 -0.000069959 0.000268068 6 6 -0.000468039 -0.000069306 0.000958260 7 1 -0.000090705 0.000069707 0.000268397 8 6 0.000093216 -0.001207582 -0.001580205 9 1 0.000006232 -0.000417637 -0.000293830 10 1 0.000031133 0.000160939 -0.000394511 11 6 0.000330439 0.000039929 0.000743614 12 1 0.000185199 -0.000035965 0.000150470 13 1 -0.000084652 -0.000031278 0.000149513 14 6 0.000329509 -0.000038140 0.000742634 15 1 -0.000084717 0.000030870 0.000149276 16 1 0.000184794 0.000036761 0.000150224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580613 RMS 0.000515765 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 = 0.045077372 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 = 4.94848 # 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 -0.094494 1.390706 0.353725 2 1 0 -0.178085 1.318215 1.459224 3 1 0 -0.113488 2.469751 0.115581 4 6 0 -1.252356 0.667090 -0.272527 5 1 0 -2.042098 1.269192 -0.704955 6 6 0 -1.250036 -0.671398 -0.272527 7 1 0 -2.037689 -1.276229 -0.704962 8 6 0 -0.089718 -1.391016 0.353783 9 1 0 -0.173677 -1.318855 1.459277 10 1 0 -0.104968 -2.470114 0.115603 11 6 0 1.241114 0.772943 -0.104835 12 1 0 1.464273 1.133046 -1.127939 13 1 0 2.057231 1.150943 0.537141 14 6 0 1.243828 -0.768666 -0.104585 15 1 0 2.061078 -1.143578 0.537763 16 1 0 1.468576 -1.128305 -1.127503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111022 0.000000 3 H 1.105175 1.770757 0.000000 4 C 1.502150 2.139388 2.167310 0.000000 5 H 2.220075 2.856680 2.415401 1.083150 0.000000 6 C 2.445351 2.847210 3.362914 1.338490 2.140151 7 H 3.465454 3.856549 4.290479 2.140149 2.545425 8 C 2.781726 2.927412 3.868181 2.445362 3.465462 9 H 2.927497 2.637074 4.020283 2.847222 3.856538 10 H 3.868170 4.020211 4.939872 3.362914 4.290478 11 C 1.541349 2.181221 2.182358 2.501343 3.374298 12 H 2.165980 3.070022 2.412976 2.885986 3.534415 13 H 2.172797 2.423809 2.574682 3.441372 4.285007 14 C 2.581480 2.970253 3.518256 2.884534 3.912879 15 H 3.332110 3.453022 4.238292 3.861856 4.919539 16 H 3.314007 3.922768 4.122401 3.370148 4.272163 6 7 8 9 10 6 C 0.000000 7 H 1.083151 0.000000 8 C 1.502150 2.220070 0.000000 9 H 2.139368 2.856622 1.111024 0.000000 10 H 2.167304 2.415388 1.105176 1.770756 0.000000 11 C 2.884453 3.912774 2.581503 2.970471 3.518230 12 H 3.369751 4.271680 3.313801 3.922804 4.122096 13 H 3.861931 4.919589 3.332352 3.453577 4.238497 14 C 2.501405 3.374378 1.541352 2.181214 2.182352 15 H 3.441367 4.285073 2.172785 2.423642 2.574815 16 H 2.886278 3.534730 2.165988 3.069974 2.412842 11 12 13 14 15 11 C 0.000000 12 H 1.107347 0.000000 13 H 1.105018 1.767601 0.000000 14 C 1.541611 2.170797 2.181361 0.000000 15 H 2.181359 2.883359 2.294525 1.105020 0.000000 16 H 2.170791 2.261355 2.883145 1.107345 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416423 4.6070999 2.6283311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7486969640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = -0.146134770225E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048334 0.000806952 -0.001060610 2 1 0.000008940 0.000290053 -0.000272568 3 1 0.000020053 -0.000186890 -0.000252678 4 6 -0.000289728 0.000076707 0.000664900 5 1 -0.000031445 -0.000056919 0.000196682 6 6 -0.000289774 -0.000077969 0.000665580 7 1 -0.000031612 0.000056860 0.000196858 8 6 0.000051098 -0.000806844 -0.001060328 9 1 0.000010033 -0.000290040 -0.000272605 10 1 0.000019410 0.000187017 -0.000252655 11 6 0.000199605 0.000050977 0.000507043 12 1 0.000117944 -0.000028477 0.000126600 13 1 -0.000074890 -0.000024505 0.000090569 14 6 0.000199244 -0.000050027 0.000506384 15 1 -0.000074890 0.000024146 0.000090435 16 1 0.000117680 0.000028958 0.000126394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060610 RMS 0.000350919 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 = 0.066110598 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 = 5.20978 # 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 -0.093552 1.399632 0.340203 2 1 0 -0.178752 1.356549 1.447227 3 1 0 -0.110600 2.472553 0.073643 4 6 0 -1.256199 0.666918 -0.264723 5 1 0 -2.056879 1.265956 -0.682328 6 6 0 -1.253883 -0.671241 -0.264716 7 1 0 -2.052487 -1.273047 -0.682320 8 6 0 -0.088744 -1.399939 0.340263 9 1 0 -0.174204 -1.357193 1.447282 10 1 0 -0.102068 -2.472905 0.073667 11 6 0 1.243848 0.772763 -0.098704 12 1 0 1.483558 1.131027 -1.118877 13 1 0 2.052318 1.148981 0.554464 14 6 0 1.246556 -0.768475 -0.098462 15 1 0 2.056155 -1.141641 0.555062 16 1 0 1.487833 -1.126206 -1.118451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111133 0.000000 3 H 1.105670 1.771113 0.000000 4 C 1.501517 2.137114 2.164996 0.000000 5 H 2.217677 2.840875 2.411508 1.083664 0.000000 6 C 2.449655 2.863318 3.362295 1.338162 2.138208 7 H 3.467879 3.867896 4.286248 2.138206 2.539006 8 C 2.799575 2.971817 3.881721 2.449665 3.467887 9 H 2.971904 2.713746 4.069139 2.863338 3.867895 10 H 3.881708 4.069062 4.945466 3.362294 4.286245 11 C 1.540857 2.180481 2.180257 2.507788 3.388016 12 H 2.165257 3.065783 2.400654 2.907103 3.569800 13 H 2.171058 2.412008 2.580939 3.442345 4.292882 14 C 2.586311 2.989379 3.517920 2.889945 3.923326 15 H 3.335487 3.468677 4.241343 3.861946 4.923891 16 H 3.317877 3.940087 4.114261 3.387309 4.298561 6 7 8 9 10 6 C 0.000000 7 H 1.083665 0.000000 8 C 1.501516 2.217671 0.000000 9 H 2.137095 2.840815 1.111135 0.000000 10 H 2.164989 2.411495 1.105671 1.771112 0.000000 11 C 2.889873 3.923234 2.586334 2.989591 3.517892 12 H 3.386937 4.298112 3.317682 3.940125 4.113964 13 H 3.862025 4.923949 3.335719 3.469212 4.241533 14 C 2.507846 3.388092 1.540861 2.180475 2.180252 15 H 3.442334 4.292938 2.171047 2.411850 2.581071 16 H 2.907381 3.570103 2.165265 3.065732 2.400527 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.105348 1.767451 0.000000 14 C 1.541240 2.169222 2.179955 0.000000 15 H 2.179953 2.880097 2.290626 1.105349 0.000000 16 H 2.169215 2.257237 2.879890 1.107504 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296181 4.6038676 2.6098055 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6372793829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = -0.165904502734E-02 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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 0.000012815 0.000481563 -0.000595869 2 1 0.000012629 0.000176890 -0.000252859 3 1 0.000010255 -0.000206404 -0.000126527 4 6 -0.000134676 0.000085354 0.000404825 5 1 0.000016942 -0.000045819 0.000130717 6 6 -0.000134490 -0.000085944 0.000405108 7 1 0.000016823 0.000045915 0.000130797 8 6 0.000014436 -0.000481535 -0.000595731 9 1 0.000013291 -0.000176840 -0.000252862 10 1 0.000009532 0.000206449 -0.000126507 11 6 0.000086350 0.000060814 0.000297886 12 1 0.000058619 -0.000022162 0.000102825 13 1 -0.000063663 -0.000018570 0.000038994 14 6 0.000086312 -0.000060381 0.000297580 15 1 -0.000063639 0.000018282 0.000038952 16 1 0.000058465 0.000022388 0.000102671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595869 RMS 0.000211172 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 = 0.109371128 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 = 5.47109 # 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 -0.092633 1.408362 0.326627 2 1 0 -0.179333 1.395253 1.434408 3 1 0 -0.107832 2.474306 0.031495 4 6 0 -1.259807 0.666749 -0.256829 5 1 0 -2.070943 1.262820 -0.659545 6 6 0 -1.257493 -0.671085 -0.256818 7 1 0 -2.066566 -1.269961 -0.659528 8 6 0 -0.087794 -1.408667 0.326689 9 1 0 -0.174646 -1.395901 1.434464 10 1 0 -0.099291 -2.474647 0.031519 11 6 0 1.246368 0.772600 -0.092550 12 1 0 1.502534 1.129038 -1.109534 13 1 0 2.047026 1.147056 0.571682 14 6 0 1.249072 -0.768303 -0.092312 15 1 0 2.050852 -1.139739 0.572265 16 1 0 1.506789 -1.124144 -1.109112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106151 1.771336 0.000000 4 C 1.500901 2.135046 2.162738 0.000000 5 H 2.215272 2.824954 2.408119 1.084169 0.000000 6 C 2.453856 2.879658 3.361299 1.337837 2.136324 7 H 3.470206 3.879379 4.281785 2.136322 2.532785 8 C 2.817033 3.016188 3.894229 2.453866 3.470214 9 H 3.016277 2.791159 4.117195 2.879683 3.879384 10 H 3.894213 4.117115 4.948961 3.361296 4.281780 11 C 1.540398 2.179890 2.178313 2.513782 3.400934 12 H 2.164518 3.061240 2.388509 2.927685 3.604182 13 H 2.169441 2.400537 2.587820 3.442712 4.299650 14 C 2.591052 3.008686 3.517247 2.894980 3.933156 15 H 3.338815 3.484710 4.244251 3.861509 4.927356 16 H 3.321609 3.957255 4.105707 3.404077 4.324335 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500901 2.215266 0.000000 9 H 2.135029 2.824893 1.111247 0.000000 10 H 2.162731 2.408108 1.106152 1.771335 0.000000 11 C 2.894914 3.933071 2.591075 3.008895 3.517216 12 H 3.403721 4.323907 3.321419 3.957294 4.105410 13 H 3.861593 4.927422 3.339041 3.485234 4.244431 14 C 2.513838 3.401007 1.540402 2.179885 2.178309 15 H 3.442696 4.299697 2.169432 2.400385 2.587953 16 H 2.927955 3.604477 2.164526 3.061185 2.388387 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105656 1.767281 0.000000 14 C 1.540905 2.167691 2.178582 0.000000 15 H 2.178580 2.876881 2.286798 1.105657 0.000000 16 H 2.167684 2.253186 2.876677 1.107666 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173912 4.6014057 2.5921363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5305791815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = -0.175981867463E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=9.32D-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=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016880 0.000210621 -0.000189072 2 1 0.000015733 0.000074986 -0.000233759 3 1 0.000002162 -0.000219709 -0.000014799 4 6 -0.000011011 0.000092970 0.000174941 5 1 0.000055266 -0.000036295 0.000072043 6 6 -0.000010708 -0.000093049 0.000174985 7 1 0.000055172 0.000036516 0.000072069 8 6 -0.000016207 -0.000210716 -0.000189066 9 1 0.000016017 -0.000074932 -0.000233784 10 1 0.000001393 0.000219736 -0.000014795 11 6 -0.000001794 0.000068644 0.000115239 12 1 0.000008260 -0.000016699 0.000080530 13 1 -0.000051995 -0.000013502 -0.000005147 14 6 -0.000001601 -0.000068597 0.000115272 15 1 -0.000051999 0.000013300 -0.000005130 16 1 0.000008191 0.000016725 0.000080473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233784 RMS 0.000105298 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 = 0.228670939 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 = 5.73242 # 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 -5.73242 2 -0.11452 -5.47109 3 -0.11432 -5.20978 4 -0.11401 -4.94848 5 -0.11358 -4.68719 6 -0.11300 -4.42594 7 -0.11226 -4.16534 8 -0.11120 -3.91499 9 -0.10887 -3.65711 10 -0.10461 -3.39620 11 -0.09860 -3.13500 12 -0.09111 -2.87375 13 -0.08245 -2.61248 14 -0.07292 -2.35122 15 -0.06276 -2.08996 16 -0.05224 -1.82871 17 -0.04161 -1.56746 18 -0.03116 -1.30622 19 -0.02129 -1.04499 20 -0.01251 -0.78375 21 -0.00558 -0.52250 22 -0.00132 -0.26126 23 0.00000 0.00000 24 -0.00098 0.26112 25 -0.00331 0.52226 26 -0.00627 0.78341 27 -0.00945 1.04459 28 -0.01263 1.30580 29 -0.01569 1.56703 30 -0.01857 1.82829 31 -0.02124 2.08956 32 -0.02368 2.35084 33 -0.02589 2.61212 34 -0.02787 2.87341 35 -0.02965 3.13469 36 -0.03122 3.39598 37 -0.03260 3.65726 38 -0.03381 3.91854 39 -0.03487 4.17982 40 -0.03578 4.44109 41 -0.03657 4.70236 42 -0.03724 4.96362 43 -0.03782 5.22489 44 -0.03832 5.48616 45 -0.03874 5.74743 46 -0.03910 6.00870 47 -0.03941 6.26997 48 -0.03967 6.53123 49 -0.03989 6.79248 50 -0.04008 7.05371 51 -0.04024 7.31492 52 -0.04037 7.57610 53 -0.04049 7.83724 54 -0.04060 8.09834 55 -0.04069 8.35942 56 -0.04078 8.62051 57 -0.04086 8.88164 58 -0.04094 9.14282 59 -0.04101 9.40403 60 -0.04109 9.66521 61 -0.04116 9.92634 62 -0.04123 10.18739 63 -0.04129 10.44837 64 -0.04135 10.70934 65 -0.04140 10.97036 66 -0.04144 11.23143 67 -0.04148 11.49256 -------------------------------------------------------------------------- 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 -0.092633 1.408362 0.326627 2 1 0 -0.179333 1.395253 1.434408 3 1 0 -0.107832 2.474306 0.031495 4 6 0 -1.259807 0.666749 -0.256829 5 1 0 -2.070943 1.262820 -0.659545 6 6 0 -1.257493 -0.671085 -0.256818 7 1 0 -2.066566 -1.269961 -0.659528 8 6 0 -0.087794 -1.408667 0.326689 9 1 0 -0.174646 -1.395901 1.434464 10 1 0 -0.099291 -2.474647 0.031519 11 6 0 1.246368 0.772600 -0.092550 12 1 0 1.502534 1.129038 -1.109534 13 1 0 2.047026 1.147056 0.571682 14 6 0 1.249072 -0.768303 -0.092312 15 1 0 2.050852 -1.139739 0.572265 16 1 0 1.506789 -1.124144 -1.109112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106151 1.771336 0.000000 4 C 1.500901 2.135046 2.162738 0.000000 5 H 2.215272 2.824954 2.408119 1.084169 0.000000 6 C 2.453856 2.879658 3.361299 1.337837 2.136324 7 H 3.470206 3.879379 4.281785 2.136322 2.532785 8 C 2.817033 3.016188 3.894229 2.453866 3.470214 9 H 3.016277 2.791159 4.117195 2.879683 3.879384 10 H 3.894213 4.117115 4.948961 3.361296 4.281780 11 C 1.540398 2.179890 2.178313 2.513782 3.400934 12 H 2.164518 3.061240 2.388509 2.927685 3.604182 13 H 2.169441 2.400537 2.587820 3.442712 4.299650 14 C 2.591052 3.008686 3.517247 2.894980 3.933156 15 H 3.338815 3.484710 4.244251 3.861509 4.927356 16 H 3.321609 3.957255 4.105707 3.404077 4.324335 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500901 2.215266 0.000000 9 H 2.135029 2.824893 1.111247 0.000000 10 H 2.162731 2.408108 1.106152 1.771335 0.000000 11 C 2.894914 3.933071 2.591075 3.008895 3.517216 12 H 3.403721 4.323907 3.321419 3.957294 4.105410 13 H 3.861593 4.927422 3.339041 3.485234 4.244431 14 C 2.513838 3.401007 1.540402 2.179885 2.178309 15 H 3.442696 4.299697 2.169432 2.400385 2.587953 16 H 2.927955 3.604477 2.164526 3.061185 2.388387 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105656 1.767281 0.000000 14 C 1.540905 2.167691 2.178582 0.000000 15 H 2.178580 2.876881 2.286798 1.105657 0.000000 16 H 2.167684 2.253186 2.876677 1.107666 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6173912 4.6014057 2.5921363 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07508 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62595 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -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 4.254886 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859087 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156311 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156306 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871627 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877755 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871631 Mulliken charges: 1 1 C -0.254886 2 H 0.140913 3 H 0.128597 4 C -0.156311 5 H 0.134607 6 C -0.156306 7 H 0.134607 8 C -0.254887 9 H 0.140911 10 H 0.128598 11 C -0.243537 12 H 0.128373 13 H 0.122245 14 C -0.243538 15 H 0.122246 16 H 0.128369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021700 8 C 0.014621 11 C 0.007081 14 C 0.007077 APT charges: 1 1 C -0.254886 2 H 0.140913 3 H 0.128597 4 C -0.156311 5 H 0.134607 6 C -0.156306 7 H 0.134607 8 C -0.254887 9 H 0.140911 10 H 0.128598 11 C -0.243537 12 H 0.128373 13 H 0.122245 14 C -0.243538 15 H 0.122246 16 H 0.128369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021700 8 C 0.014621 11 C 0.007081 14 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0007 Z= 0.2494 Tot= 0.5167 N-N= 1.465305791815D+02 E-N=-2.511302597370D+02 KE=-2.116452510098D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.027 41.015 2.546 0.004 21.042 This type of calculation cannot be archived. POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 8 minutes 10.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 14 14:37:13 2017.