Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039865/Gau-10250.inp" -scrdir="/home/scan-user-1/run/10039865/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10251. 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 2-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.414898.cx1/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) pm6 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=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=10,22=1,26=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=10,22=1,26=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 0.38498 1.40927 0.50957 H 0.06813 1.04065 1.48019 H 0.27503 2.48 0.4002 C 1.26269 0.70111 -0.2853 C 1.25746 -0.70997 -0.28505 C 0.37438 -1.41125 0.51007 H 0.06081 -1.04011 1.48084 H 0.25688 -2.48129 0.40136 H 1.85059 1.21607 -1.04463 H 1.84147 -1.22958 -1.04421 C -1.45868 -0.6861 -0.25422 H -1.29727 -1.23854 -1.17204 H -1.98865 -1.24051 0.51016 C -1.45405 0.69565 -0.25378 H -1.97934 1.2533 0.5114 H -1.28835 1.24776 -1.17099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward 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 0.384981 1.409268 0.509571 2 1 0 0.068129 1.040651 1.480188 3 1 0 0.275032 2.479997 0.400197 4 6 0 1.262693 0.701107 -0.285298 5 6 0 1.257461 -0.709970 -0.285053 6 6 0 0.374380 -1.411253 0.510065 7 1 0 0.060813 -1.040113 1.480835 8 1 0 0.256878 -2.481290 0.401363 9 1 0 1.850594 1.216070 -1.044634 10 1 0 1.841467 -1.229581 -1.044207 11 6 0 -1.458684 -0.686098 -0.254217 12 1 0 -1.297270 -1.238541 -1.172042 13 1 0 -1.988654 -1.240513 0.510161 14 6 0 -1.454048 0.695654 -0.253780 15 1 0 -1.979336 1.253298 0.511400 16 1 0 -1.288354 1.247761 -1.170993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085528 0.000000 3 H 1.081902 1.811327 0.000000 4 C 1.379742 2.158521 2.147051 0.000000 5 C 2.425658 2.755950 3.407437 1.411087 0.000000 6 C 2.820541 2.654574 3.894068 2.425648 1.379798 7 H 2.654789 2.080777 3.688474 2.756010 2.158546 8 H 3.894170 3.688300 4.961320 3.407465 2.147070 9 H 2.144971 3.095590 2.483434 1.089681 2.153695 10 H 3.391033 3.830307 4.277966 2.153713 1.089667 11 C 2.893619 2.884611 3.668540 3.054701 2.716425 12 H 3.559309 3.754112 4.332620 3.331960 2.755501 13 H 3.557455 3.221027 4.356439 3.869612 3.383948 14 C 2.115178 2.332958 2.569296 2.716929 3.054347 15 H 2.369457 2.275056 2.568916 3.383843 3.868542 16 H 2.377063 2.985247 2.535985 2.755200 3.331482 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.081944 1.811268 0.000000 9 H 3.391036 3.830362 4.278003 0.000000 10 H 2.145020 3.095556 2.483419 2.445668 0.000000 11 C 2.114261 2.333367 2.568200 3.897990 3.436634 12 H 2.377757 2.986891 2.536810 3.993795 3.141352 13 H 2.369194 2.276551 2.567835 4.815809 4.133522 14 C 2.892346 2.883848 3.667350 3.437578 3.897656 15 H 3.555251 3.218967 4.354298 4.134125 4.814887 16 H 3.558229 3.753240 4.331959 3.141650 3.993630 11 12 13 14 15 11 C 0.000000 12 H 1.083352 0.000000 13 H 1.082829 1.818742 0.000000 14 C 1.381760 2.146834 2.148989 0.000000 15 H 2.149071 3.083578 2.493829 1.082772 0.000000 16 H 2.146928 2.486318 3.083538 1.083308 1.818772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3988992 3.8665179 2.4558450 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0476528345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860260358 A.U. after 16 cycles NFock= 15 Conv=0.26D-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=5.67D-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=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268548 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850780 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153803 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268258 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862488 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280279 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856167 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862550 0.000000 0.000000 0.000000 14 C 0.000000 4.280375 0.000000 0.000000 15 H 0.000000 0.000000 0.862557 0.000000 16 H 0.000000 0.000000 0.000000 0.856137 Mulliken charges: 1 1 C -0.268548 2 H 0.149220 3 H 0.134670 4 C -0.153803 5 C -0.154041 6 C -0.268258 7 H 0.149181 8 H 0.134639 9 H 0.137492 10 H 0.137512 11 C -0.280279 12 H 0.143833 13 H 0.137450 14 C -0.280375 15 H 0.137443 16 H 0.143863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015342 4 C -0.016310 5 C -0.016529 6 C 0.015562 11 C 0.001003 14 C 0.000931 APT charges: 1 1 C -0.268548 2 H 0.149220 3 H 0.134670 4 C -0.153803 5 C -0.154041 6 C -0.268258 7 H 0.149181 8 H 0.134639 9 H 0.137492 10 H 0.137512 11 C -0.280279 12 H 0.143833 13 H 0.137450 14 C -0.280375 15 H 0.137443 16 H 0.143863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015342 4 C -0.016310 5 C -0.016529 6 C 0.015562 11 C 0.001003 14 C 0.000931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= 0.0012 Z= 0.1476 Tot= 0.5519 N-N= 1.440476528345D+02 E-N=-2.461453305565D+02 KE=-2.102709376036D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 0.024 60.150 -7.639 0.032 24.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025283 -0.000020413 -0.000019134 2 1 0.000002116 0.000005404 0.000008336 3 1 -0.000001036 0.000007558 0.000015532 4 6 0.000024603 -0.000006430 -0.000010423 5 6 0.000013644 0.000011173 -0.000001428 6 6 -0.000022941 -0.000023875 -0.000020590 7 1 -0.000020219 0.000007138 -0.000019604 8 1 -0.000002140 -0.000000108 0.000007955 9 1 0.000000317 -0.000000151 0.000001576 10 1 0.000001230 -0.000000053 0.000001455 11 6 -0.000014108 -0.000008920 0.000023773 12 1 0.000024868 -0.000002516 0.000014103 13 1 0.000022097 -0.000004350 0.000003722 14 6 0.000023346 0.000037283 0.000006148 15 1 -0.000011387 0.000001191 0.000000273 16 1 -0.000015108 -0.000002929 -0.000011693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037283 RMS 0.000014432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341103 1.404560 0.509305 2 1 0 0.054882 1.044594 1.493436 3 1 0 0.243226 2.476917 0.400994 4 6 0 1.237719 0.695349 -0.283294 5 6 0 1.232532 -0.704038 -0.283053 6 6 0 0.330517 -1.406239 0.509781 7 1 0 0.047522 -1.043970 1.494055 8 1 0 0.225132 -2.478001 0.402173 9 1 0 1.829261 1.218797 -1.033702 10 1 0 1.820127 -1.232158 -1.033265 11 6 0 -1.469111 -0.693363 -0.243460 12 1 0 -1.333859 -1.235744 -1.172021 13 1 0 -2.025486 -1.237695 0.510049 14 6 0 -1.464445 0.702997 -0.243042 15 1 0 -2.016175 1.250769 0.511295 16 1 0 -1.325000 1.245229 -1.171009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086283 0.000000 3 H 1.082248 1.811201 0.000000 4 C 1.391083 2.162832 2.152034 0.000000 5 C 2.422532 2.756898 3.400753 1.399397 0.000000 6 C 2.810818 2.655209 3.885659 2.422530 1.391151 7 H 2.655413 2.088577 3.691846 2.756949 2.162849 8 H 3.885769 3.691682 4.954951 3.400786 2.152053 9 H 2.151742 3.092764 2.481275 1.089510 2.148687 10 H 3.394011 3.831958 4.277961 2.148706 1.089494 11 C 2.871377 2.891341 3.660340 3.042537 2.701954 12 H 3.550150 3.772692 4.329599 3.336461 2.767551 13 H 3.547147 3.240961 4.353997 3.874862 3.395362 14 C 2.078033 2.332467 2.545136 2.702475 3.042209 15 H 2.362290 2.301388 2.573033 3.395245 3.873804 16 H 2.371654 3.007257 2.539209 2.767297 3.336028 6 7 8 9 10 6 C 0.000000 7 H 1.086334 0.000000 8 H 1.082294 1.811131 0.000000 9 H 3.394021 3.832005 4.278000 0.000000 10 H 2.151797 3.092716 2.481253 2.450971 0.000000 11 C 2.077072 2.332822 2.544059 3.893596 3.425373 12 H 2.372272 3.008813 2.540028 4.006149 3.157039 13 H 2.362025 2.302859 2.572018 4.824582 4.143741 14 C 2.870106 2.890579 3.659197 3.426324 3.893288 15 H 3.544948 3.238902 4.351906 4.144323 4.823671 16 H 3.549095 3.771845 4.329001 3.157359 4.006026 11 12 13 14 15 11 C 0.000000 12 H 1.083834 0.000000 13 H 1.083340 1.818712 0.000000 14 C 1.396367 2.153781 2.155968 0.000000 15 H 2.156057 3.079262 2.488481 1.083275 0.000000 16 H 2.153892 2.480989 3.079212 1.083781 1.818763 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4147003 3.9049778 2.4738611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1650908944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.050549 0.000179 0.008193 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.111547977685 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=5.86D-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=5.57D-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=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.29D-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 -0.015851165 -0.003636508 -0.003228666 2 1 0.001153627 0.000425047 0.000486753 3 1 -0.000259696 -0.000196263 -0.000158385 4 6 0.002140631 -0.005711585 -0.002621296 5 6 0.002172518 0.005698397 -0.002615163 6 6 -0.015836402 0.003700499 -0.003245412 7 1 0.001126599 -0.000420965 0.000456722 8 1 -0.000256693 0.000204676 -0.000164972 9 1 0.000443165 0.000179663 0.000569667 10 1 0.000443398 -0.000183002 0.000570135 11 6 0.013969041 -0.008216951 0.005694527 12 1 -0.000830256 0.000321565 -0.000207479 13 1 -0.000775962 0.000323577 -0.000479981 14 6 0.014048284 0.008151663 0.005661843 15 1 -0.000811319 -0.000318817 -0.000482502 16 1 -0.000875770 -0.000320996 -0.000235791 ------------------------------------------------------------------- Cartesian Forces: Max 0.015851165 RMS 0.005077405 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 = 0.000020148 at pt 45 Maximum DWI gradient std dev = 0.028216497 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 0.26131 # 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 0.323790 1.400586 0.505503 2 1 0 0.069702 1.049623 1.502053 3 1 0 0.240310 2.474688 0.398973 4 6 0 1.239994 0.689173 -0.286100 5 6 0 1.234849 -0.697881 -0.285853 6 6 0 0.313236 -1.402188 0.505950 7 1 0 0.062022 -1.048986 1.502465 8 1 0 0.222273 -2.475779 0.400112 9 1 0 1.835681 1.221566 -1.026358 10 1 0 1.826558 -1.234969 -1.025894 11 6 0 -1.453720 -0.702068 -0.237158 12 1 0 -1.344985 -1.232422 -1.176348 13 1 0 -2.037179 -1.234363 0.504728 14 6 0 -1.448994 0.711642 -0.236780 15 1 0 -2.028149 1.247504 0.505861 16 1 0 -1.336595 1.241911 -1.175554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086668 0.000000 3 H 1.082596 1.810166 0.000000 4 C 1.404341 2.167256 2.157952 0.000000 5 C 2.420710 2.758250 3.394597 1.387063 0.000000 6 C 2.802794 2.657614 3.879038 2.420746 1.404411 7 H 2.657603 2.098623 3.696723 2.758220 2.167228 8 H 3.879125 3.696757 4.950500 3.394637 2.157957 9 H 2.159736 3.088868 2.479333 1.089159 2.143274 10 H 3.398476 3.833591 4.278783 2.143286 1.089149 11 C 2.851708 2.900706 3.655979 3.032168 2.689013 12 H 3.542056 3.792480 4.328679 3.341734 2.781053 13 H 3.537956 3.263465 4.353757 3.881399 3.408665 14 C 2.041663 2.333283 2.523145 2.689534 3.031860 15 H 2.356915 2.330780 2.581339 3.408767 3.880527 16 H 2.368123 3.030549 2.546665 2.781270 3.341659 6 7 8 9 10 6 C 0.000000 7 H 1.086693 0.000000 8 H 1.082623 1.810138 0.000000 9 H 3.398513 3.833564 4.278815 0.000000 10 H 2.159780 3.088814 2.479281 2.456552 0.000000 11 C 2.040714 2.333262 2.522125 3.891448 3.415598 12 H 2.368258 3.031395 2.547050 4.020098 3.175110 13 H 2.356399 2.331628 2.580151 4.834755 4.155871 14 C 2.850506 2.899647 3.654917 3.416511 3.891174 15 H 3.535952 3.261273 4.351829 4.156627 4.834016 16 H 3.541279 3.791586 4.328280 3.175848 4.020307 11 12 13 14 15 11 C 0.000000 12 H 1.084056 0.000000 13 H 1.083585 1.818008 0.000000 14 C 1.413719 2.161711 2.163962 0.000000 15 H 2.163996 3.073528 2.481884 1.083551 0.000000 16 H 2.161796 2.474348 3.073450 1.084027 1.818085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4257020 3.9387307 2.4888827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2414651733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000203 0.000001 0.000169 Rot= 1.000000 0.000001 0.000055 -0.000002 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) = 0.107288134258 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.62D-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 -0.032955321 -0.007759973 -0.007423796 2 1 0.002358296 0.000861161 0.001118525 3 1 -0.000495113 -0.000406572 -0.000357058 4 6 0.004006741 -0.010469164 -0.005169647 5 6 0.004085605 0.010433035 -0.005170645 6 6 -0.032903909 0.007960410 -0.007462536 7 1 0.002338838 -0.000874112 0.001113654 8 1 -0.000485316 0.000406718 -0.000356067 9 1 0.001046281 0.000449634 0.001254783 10 1 0.001045330 -0.000456839 0.001256714 11 6 0.029455558 -0.016355885 0.012121423 12 1 -0.001747717 0.000641297 -0.000538521 13 1 -0.001755594 0.000652383 -0.000956831 14 6 0.029542940 0.016189465 0.012076853 15 1 -0.001764636 -0.000637631 -0.000962113 16 1 -0.001771984 -0.000633927 -0.000544739 ------------------------------------------------------------------- Cartesian Forces: Max 0.032955321 RMS 0.010516738 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 = 0.000013490 at pt 17 Maximum DWI gradient std dev = 0.010496181 at pt 13 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52259 # 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 0.306395 1.396544 0.501477 2 1 0 0.084226 1.054882 1.509583 3 1 0 0.237252 2.472348 0.396753 4 6 0 1.242079 0.683809 -0.288827 5 6 0 1.236974 -0.692536 -0.288581 6 6 0 0.295869 -1.398038 0.501907 7 1 0 0.076443 -1.054333 1.509958 8 1 0 0.219274 -2.473436 0.397901 9 1 0 1.842639 1.224608 -1.018330 10 1 0 1.833504 -1.238059 -1.017858 11 6 0 -1.438144 -0.710636 -0.230711 12 1 0 -1.355789 -1.228540 -1.180126 13 1 0 -2.048550 -1.230440 0.499086 14 6 0 -1.433370 0.720119 -0.230354 15 1 0 -2.039567 1.243681 0.500203 16 1 0 -1.347528 1.238088 -1.179377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087368 0.000000 3 H 1.083098 1.808595 0.000000 4 C 1.417066 2.170852 2.163000 0.000000 5 C 2.419591 2.759654 3.389044 1.376355 0.000000 6 C 2.794602 2.660267 3.872258 2.419641 1.417139 7 H 2.660208 2.109229 3.701697 2.759614 2.170822 8 H 3.872346 3.701770 4.945817 3.389089 2.163002 9 H 2.167815 3.084018 2.477213 1.088720 2.138880 10 H 3.403171 3.834776 4.279750 2.138889 1.088710 11 C 2.831912 2.909173 3.651308 3.021829 2.675805 12 H 3.532946 3.810799 4.326765 3.346702 2.793667 13 H 3.528004 3.285198 4.352700 3.887595 3.421173 14 C 2.004972 2.332926 2.500910 2.676335 3.021543 15 H 2.350938 2.359023 2.589252 3.421290 3.886752 16 H 2.363439 3.051883 2.553255 2.793988 3.346712 6 7 8 9 10 6 C 0.000000 7 H 1.087404 0.000000 8 H 1.083127 1.808570 0.000000 9 H 3.403218 3.834744 4.279785 0.000000 10 H 2.167856 3.083970 2.477150 2.462684 0.000000 11 C 2.004010 2.332816 2.499931 3.889608 3.406091 12 H 2.363459 3.052571 2.553578 4.034111 3.193433 13 H 2.350404 2.359760 2.588108 4.844704 4.167915 14 C 2.830736 2.908075 3.650305 3.407000 3.889356 15 H 3.526039 3.282982 4.350838 4.168672 4.843989 16 H 3.532228 3.809910 4.326441 3.194258 4.034397 11 12 13 14 15 11 C 0.000000 12 H 1.084617 0.000000 13 H 1.084156 1.816500 0.000000 14 C 1.430763 2.169184 2.171452 0.000000 15 H 2.171475 3.066421 2.474138 1.084115 0.000000 16 H 2.169264 2.466642 3.066317 1.084577 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): 4.4369579 3.9735816 2.5037736 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3279268567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000156 0.000001 0.000165 Rot= 1.000000 0.000001 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) = 0.100364469122 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.29D-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=5.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-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 -0.046327304 -0.011281932 -0.011341068 2 1 0.003178037 0.001221815 0.001419628 3 1 -0.000738602 -0.000571769 -0.000531158 4 6 0.004939685 -0.012429321 -0.006883092 5 6 0.005033552 0.012383945 -0.006886481 6 6 -0.046249169 0.011572956 -0.011383893 7 1 0.003157593 -0.001242701 0.001412558 8 1 -0.000725222 0.000572960 -0.000528696 9 1 0.001591331 0.000709808 0.001897969 10 1 0.001588321 -0.000720819 0.001899623 11 6 0.041900551 -0.022071610 0.017489632 12 1 -0.002303374 0.000971828 -0.000660118 13 1 -0.002366129 0.000988808 -0.001336497 14 6 0.042024592 0.021820578 0.017439055 15 1 -0.002375588 -0.000966202 -0.001338209 16 1 -0.002328272 -0.000958344 -0.000669251 ------------------------------------------------------------------- Cartesian Forces: Max 0.046327304 RMS 0.014737243 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 = 0.000021082 at pt 28 Maximum DWI gradient std dev = 0.006498367 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78388 # 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 0.288906 1.392225 0.497000 2 1 0 0.098009 1.060246 1.515850 3 1 0 0.233705 2.469789 0.394253 4 6 0 1.243811 0.679455 -0.291352 5 6 0 1.238739 -0.688198 -0.291107 6 6 0 0.278412 -1.393610 0.497415 7 1 0 0.090141 -1.059789 1.516195 8 1 0 0.215786 -2.470870 0.395412 9 1 0 1.850048 1.227981 -1.009546 10 1 0 1.840897 -1.241483 -1.009068 11 6 0 -1.422213 -0.718754 -0.224017 12 1 0 -1.365652 -1.224134 -1.183052 13 1 0 -2.058969 -1.225977 0.493361 14 6 0 -1.417393 0.728141 -0.223677 15 1 0 -2.050024 1.239319 0.494473 16 1 0 -1.357495 1.233741 -1.182342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088443 0.000000 3 H 1.083857 1.806434 0.000000 4 C 1.428770 2.173440 2.166948 0.000000 5 C 2.418978 2.761053 3.384182 1.367662 0.000000 6 C 2.785855 2.662924 3.865034 2.419038 1.428846 7 H 2.662826 2.120050 3.706384 2.761005 2.173407 8 H 3.865122 3.706485 4.940691 3.384232 2.166947 9 H 2.175734 3.078214 2.474935 1.088213 2.135789 10 H 3.407834 3.835469 4.280878 2.135797 1.088203 11 C 2.811411 2.916000 3.645700 3.011180 2.661973 12 H 3.522140 3.826848 4.323297 3.350832 2.804575 13 H 3.516747 3.305276 4.350271 3.892916 3.432123 14 C 1.967699 2.330813 2.478164 2.662509 3.010913 15 H 2.343925 2.385231 2.596059 3.432247 3.892097 16 H 2.357105 3.070641 2.558395 2.804976 3.350907 6 7 8 9 10 6 C 0.000000 7 H 1.088483 0.000000 8 H 1.083889 1.806402 0.000000 9 H 3.407889 3.835431 4.280913 0.000000 10 H 2.175773 3.078167 2.474862 2.469481 0.000000 11 C 1.966728 2.330635 2.477225 3.887740 3.396680 12 H 2.357039 3.071201 2.558681 4.047678 3.211312 13 H 2.343388 2.385892 2.594969 4.853972 4.179292 14 C 2.810258 2.914877 3.644752 3.397587 3.887506 15 H 3.514817 3.303047 4.348472 4.180044 4.853275 16 H 3.521469 3.825968 4.323039 3.212199 4.048020 11 12 13 14 15 11 C 0.000000 12 H 1.085521 0.000000 13 H 1.085063 1.814125 0.000000 14 C 1.446903 2.175880 2.178150 0.000000 15 H 2.178170 3.057949 2.465312 1.085019 0.000000 16 H 2.175963 2.457889 3.057819 1.085476 1.814205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4496401 4.0108571 2.5191312 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4356439136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000001 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) = 0.915876894333E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-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=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-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 -0.054872568 -0.014074114 -0.014756342 2 1 0.003510197 0.001442912 0.001368319 3 1 -0.001011167 -0.000719371 -0.000700944 4 6 0.004766750 -0.011862148 -0.007526267 5 6 0.004856045 0.011816315 -0.007530764 6 6 -0.054765403 0.014418775 -0.014801111 7 1 0.003488244 -0.001466552 0.001361401 8 1 -0.000995366 0.000722093 -0.000697970 9 1 0.001982267 0.000920612 0.002428415 10 1 0.001977339 -0.000934271 0.002429673 11 6 0.050435945 -0.024623707 0.021375918 12 1 -0.002436461 0.001260456 -0.000571665 13 1 -0.002522933 0.001282999 -0.001559803 14 6 0.050583356 0.024319943 0.021322583 15 1 -0.002533224 -0.001257816 -0.001560465 16 1 -0.002463021 -0.001246126 -0.000580977 ------------------------------------------------------------------- Cartesian Forces: Max 0.054872568 RMS 0.017440019 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 = 0.000018819 at pt 45 Maximum DWI gradient std dev = 0.004528324 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04517 # 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 0.271374 1.387622 0.492048 2 1 0 0.110749 1.065602 1.520736 3 1 0 0.229524 2.466992 0.391413 4 6 0 1.245158 0.676029 -0.293654 5 6 0 1.240112 -0.684786 -0.293411 6 6 0 0.260916 -1.388897 0.492449 7 1 0 0.102801 -1.065231 1.521055 8 1 0 0.211665 -2.468061 0.392583 9 1 0 1.857777 1.231653 -1.000017 10 1 0 1.848605 -1.245208 -0.999535 11 6 0 -1.405950 -0.726346 -0.217077 12 1 0 -1.374287 -1.219256 -1.185030 13 1 0 -2.068116 -1.221031 0.487706 14 6 0 -1.401082 0.735635 -0.216753 15 1 0 -2.059210 1.234466 0.488818 16 1 0 -1.366227 1.228914 -1.184355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089815 0.000000 3 H 1.084859 1.803711 0.000000 4 C 1.439426 2.175008 2.169879 0.000000 5 C 2.418734 2.762326 3.379937 1.360825 0.000000 6 C 2.776538 2.665424 3.857340 2.418804 1.439504 7 H 2.665288 2.130848 3.710627 2.762271 2.174972 8 H 3.857427 3.710752 4.935085 3.379990 2.169876 9 H 2.183405 3.071461 2.472518 1.087643 2.133902 10 H 3.412370 3.835590 4.282124 2.133909 1.087634 11 C 2.790185 2.920864 3.639017 3.000150 2.647489 12 H 3.509501 3.840192 4.318079 3.353826 2.813490 13 H 3.504041 3.323145 4.346256 3.897070 3.441232 14 C 1.929921 2.326667 2.454860 2.648029 2.999897 15 H 2.335612 2.408753 2.601328 3.441360 3.896272 16 H 2.348883 3.086365 2.561699 2.813959 3.353958 6 7 8 9 10 6 C 0.000000 7 H 1.089858 0.000000 8 H 1.084894 1.803671 0.000000 9 H 3.412433 3.835547 4.282160 0.000000 10 H 2.183442 3.071416 2.472435 2.476878 0.000000 11 C 1.928949 2.326430 2.453963 3.885700 3.387268 12 H 2.348745 3.086812 2.561956 4.060470 3.228329 13 H 2.335079 2.409349 2.600295 4.862264 4.189651 14 C 2.789057 2.919719 3.638119 3.388170 3.885480 15 H 3.502146 3.320906 4.344519 4.190396 4.861583 16 H 3.508874 3.839322 4.317882 3.229271 4.060860 11 12 13 14 15 11 C 0.000000 12 H 1.086691 0.000000 13 H 1.086230 1.810925 0.000000 14 C 1.461989 2.181714 2.183974 0.000000 15 H 2.183992 3.048219 2.455514 1.086183 0.000000 16 H 2.181799 2.448183 3.048060 1.086643 1.811011 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4641115 4.0508647 2.5351118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5683207936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000001 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) = 0.817086715619E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059593620 -0.016153939 -0.017597868 2 1 0.003471286 0.001541918 0.001104417 3 1 -0.001292428 -0.000842915 -0.000863507 4 6 0.003886718 -0.010042856 -0.007429532 5 6 0.003962483 0.010002270 -0.007434620 6 6 -0.059457881 0.016524262 -0.017640712 7 1 0.003448796 -0.001565478 0.001098062 8 1 -0.001275042 0.000847339 -0.000860413 9 1 0.002226904 0.001077664 0.002845337 10 1 0.002220488 -0.001092907 0.002846133 11 6 0.055754037 -0.024885432 0.023996290 12 1 -0.002261984 0.001484746 -0.000360167 13 1 -0.002351662 0.001510593 -0.001638919 14 6 0.055914347 0.024552288 0.023943854 15 1 -0.002362998 -0.001485683 -0.001639204 16 1 -0.002289445 -0.001471868 -0.000369151 ------------------------------------------------------------------- Cartesian Forces: Max 0.059593620 RMS 0.018980078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013997 at pt 45 Maximum DWI gradient std dev = 0.003302442 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.30645 # 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 0.253850 1.382761 0.486630 2 1 0 0.122230 1.070860 1.524216 3 1 0 0.224626 2.463965 0.388186 4 6 0 1.246118 0.673396 -0.295734 5 6 0 1.241092 -0.682163 -0.295492 6 6 0 0.243436 -1.383928 0.487020 7 1 0 0.114206 -1.070568 1.524514 8 1 0 0.206828 -2.465016 0.389368 9 1 0 1.865720 1.235581 -0.989745 10 1 0 1.856524 -1.249191 -0.989261 11 6 0 -1.389403 -0.733380 -0.209906 12 1 0 -1.381505 -1.213971 -1.186045 13 1 0 -2.075794 -1.215678 0.482270 14 6 0 -1.384488 0.742571 -0.209596 15 1 0 -2.066927 1.229197 0.483381 16 1 0 -1.373539 1.223670 -1.185401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091417 0.000000 3 H 1.086070 1.800497 0.000000 4 C 1.449099 2.175619 2.171942 0.000000 5 C 2.418734 2.763382 3.376203 1.355569 0.000000 6 C 2.766708 2.667668 3.849208 2.418813 1.449178 7 H 2.667495 2.141443 3.714345 2.763320 2.175581 8 H 3.849294 3.714493 4.929014 3.376258 2.171935 9 H 2.190768 3.063803 2.469982 1.087019 2.133047 10 H 3.416721 3.835098 4.283454 2.133053 1.087011 11 C 2.768302 2.923610 3.631229 2.988705 2.632386 12 H 3.495032 3.850609 4.311041 3.355475 2.820269 13 H 3.489864 3.338446 4.340571 3.899871 3.448374 14 C 1.891753 2.320362 2.431006 2.632925 2.988464 15 H 2.325854 2.429160 2.604789 3.448507 3.899093 16 H 2.338674 3.098823 2.562936 2.820800 3.355657 6 7 8 9 10 6 C 0.000000 7 H 1.091462 0.000000 8 H 1.086107 1.800451 0.000000 9 H 3.416792 3.835052 4.283491 0.000000 10 H 2.190801 3.063763 2.469887 2.484789 0.000000 11 C 1.890788 2.320075 2.430154 3.883398 3.377795 12 H 2.338474 3.099169 2.563170 4.072261 3.244194 13 H 2.325329 2.429697 2.603813 4.869398 4.198768 14 C 2.767202 2.922447 3.630380 3.378690 3.883188 15 H 3.488009 3.336198 4.338895 4.199506 4.868731 16 H 3.494448 3.849748 4.310901 3.245184 4.072692 11 12 13 14 15 11 C 0.000000 12 H 1.088062 0.000000 13 H 1.087590 1.807019 0.000000 14 C 1.475959 2.186668 2.188909 0.000000 15 H 2.188925 3.037410 2.444892 1.087541 0.000000 16 H 2.186753 2.437655 3.037221 1.088013 1.807111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4805524 4.0937016 2.5517811 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7276813572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 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) = 0.712633563210E-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=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.28D-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 -0.061556984 -0.017531430 -0.019812107 2 1 0.003195830 0.001553095 0.000746613 3 1 -0.001556765 -0.000933998 -0.001012669 4 6 0.002690074 -0.007938721 -0.006933629 5 6 0.002750909 0.007906038 -0.006939189 6 6 -0.061394446 0.017907410 -0.019849639 7 1 0.003173817 -0.001574894 0.000741154 8 1 -0.001538468 0.000940030 -0.001009668 9 1 0.002355410 0.001184511 0.003165811 10 1 0.002347963 -0.001200489 0.003166118 11 6 0.058596833 -0.023782901 0.025604818 12 1 -0.001905315 0.001642000 -0.000103286 13 1 -0.001989111 0.001666751 -0.001604457 14 6 0.058764204 0.023438077 0.025556444 15 1 -0.002001271 -0.001643776 -0.001604727 16 1 -0.001932681 -0.001631704 -0.000111586 ------------------------------------------------------------------- Cartesian Forces: Max 0.061556984 RMS 0.019695786 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 = 0.000010185 at pt 45 Maximum DWI gradient std dev = 0.002474755 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56773 # 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 0.236385 1.377689 0.480772 2 1 0 0.132334 1.075970 1.526347 3 1 0 0.218982 2.460739 0.384543 4 6 0 1.246704 0.671398 -0.297603 5 6 0 1.241693 -0.680173 -0.297363 6 6 0 0.226019 -1.378750 0.481152 7 1 0 0.124238 -1.075747 1.526627 8 1 0 0.201247 -2.461768 0.385734 9 1 0 1.873802 1.239727 -0.978716 10 1 0 1.864580 -1.253392 -0.978232 11 6 0 -1.372632 -0.739857 -0.202527 12 1 0 -1.387220 -1.208343 -1.186148 13 1 0 -2.081920 -1.209995 0.477177 14 6 0 -1.367669 0.748950 -0.202231 15 1 0 -2.073094 1.223588 0.478287 16 1 0 -1.379345 1.218072 -1.185531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093201 0.000000 3 H 1.087456 1.796889 0.000000 4 C 1.457895 2.175383 2.173310 0.000000 5 C 2.418871 2.764170 3.372872 1.351581 0.000000 6 C 2.756459 2.669618 3.840711 2.418959 1.457974 7 H 2.669408 2.151732 3.717535 2.764102 2.175345 8 H 3.840793 3.717705 4.922539 3.372930 2.173299 9 H 2.197789 3.055302 2.467342 1.086354 2.133031 10 H 3.420862 3.833995 4.284847 2.133036 1.086347 11 C 2.745875 2.924236 3.622389 2.976844 2.616725 12 H 3.478832 3.858076 4.302222 3.355666 2.824904 13 H 3.474285 3.351017 4.333246 3.901239 3.453553 14 C 1.853319 2.311910 2.406654 2.617261 2.976611 15 H 2.314615 2.446249 2.606327 3.453690 3.900481 16 H 2.326504 3.107997 2.562030 2.825491 3.355893 6 7 8 9 10 6 C 0.000000 7 H 1.093247 0.000000 8 H 1.087495 1.796837 0.000000 9 H 3.420940 3.833946 4.284884 0.000000 10 H 2.197816 3.055269 2.467236 2.493136 0.000000 11 C 1.852373 2.311583 2.405851 3.880793 3.368230 12 H 2.326256 3.108253 2.562247 4.082933 3.258751 13 H 2.314104 2.446733 2.605407 4.875296 4.206538 14 C 2.744806 2.923056 3.621589 3.369113 3.880590 15 H 3.472476 3.348765 4.331632 4.207268 4.874643 16 H 3.478291 3.857223 4.302135 3.259786 4.083399 11 12 13 14 15 11 C 0.000000 12 H 1.089587 0.000000 13 H 1.089091 1.802571 0.000000 14 C 1.488816 2.190769 2.192993 0.000000 15 H 2.193005 3.025732 2.433599 1.089041 0.000000 16 H 2.190851 2.426428 3.025512 1.089537 1.802666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4990003 4.1393239 2.5691389 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9138942363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 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) = 0.606312681714E-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=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-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 -0.061452912 -0.018220811 -0.021366370 2 1 0.002786882 0.001507077 0.000371406 3 1 -0.001783245 -0.000987565 -0.001143961 4 6 0.001420569 -0.006021110 -0.006251302 5 6 0.001468674 0.005997057 -0.006257328 6 6 -0.061266129 0.018587591 -0.021395691 7 1 0.002766212 -0.001526243 0.000367096 8 1 -0.001764595 0.000994930 -0.001141156 9 1 0.002395057 0.001246350 0.003404780 10 1 0.002387035 -0.001262406 0.003404579 11 6 0.059453734 -0.021911178 0.026366917 12 1 -0.001462121 0.001737793 0.000148423 13 1 -0.001536749 0.001755247 -0.001486660 14 6 0.059625340 0.021568720 0.026325327 15 1 -0.001549296 -0.001735036 -0.001487119 16 1 -0.001488456 -0.001730414 0.000141060 ------------------------------------------------------------------- Cartesian Forces: Max 0.061452912 RMS 0.019787678 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= -0.0038811328 Current lowest Hessian eigenvalue = 0.0003174416 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001966548 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82902 # 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 0.219017 1.372462 0.474505 2 1 0 0.141029 1.080920 1.527228 3 1 0 0.212598 2.457359 0.380450 4 6 0 1.246937 0.669889 -0.299282 5 6 0 1.241938 -0.678670 -0.299044 6 6 0 0.208708 -1.373421 0.474879 7 1 0 0.132866 -1.080758 1.527496 8 1 0 0.194926 -2.458361 0.381650 9 1 0 1.881985 1.244061 -0.966891 10 1 0 1.872735 -1.257779 -0.966408 11 6 0 -1.355692 -0.745797 -0.194965 12 1 0 -1.391431 -1.202415 -1.185424 13 1 0 -2.086500 -1.204048 0.472524 14 6 0 -1.350680 0.754793 -0.194679 15 1 0 -2.077715 1.217705 0.473631 16 1 0 -1.383643 1.212165 -1.184831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095128 0.000000 3 H 1.088986 1.792988 0.000000 4 C 1.465938 2.174424 2.174153 0.000000 5 C 2.419067 2.764675 3.369856 1.348568 0.000000 6 C 2.745902 2.671294 3.831946 2.419165 1.466015 7 H 2.671048 2.161694 3.720261 2.764604 2.174388 8 H 3.832024 3.720453 4.915752 3.369917 2.174139 9 H 2.204444 3.046010 2.464604 1.085662 2.133676 10 H 3.424790 3.832303 4.286296 2.133679 1.085656 11 C 2.723035 2.922844 3.612595 2.964578 2.600581 12 H 3.461055 3.862711 4.291715 3.354363 2.827475 13 H 3.457429 3.360858 4.324376 3.901169 3.456854 14 C 1.814737 2.301417 2.381877 2.601108 2.964351 15 H 2.301940 2.460000 2.605947 3.456994 3.900431 16 H 2.312490 3.114019 2.559022 2.828110 3.354631 6 7 8 9 10 6 C 0.000000 7 H 1.095174 0.000000 8 H 1.089026 1.792932 0.000000 9 H 3.424874 3.832253 4.286334 0.000000 10 H 2.204465 3.045987 2.464488 2.501857 0.000000 11 C 1.813822 2.301059 2.381129 3.877880 3.358570 12 H 2.312206 3.114196 2.559228 4.092463 3.271974 13 H 2.301450 2.460437 2.605084 4.879961 4.212950 14 C 2.722002 2.921651 3.611843 3.359437 3.877682 15 H 3.455671 3.358605 4.322825 4.213671 4.879323 16 H 3.460559 3.861866 4.291678 3.273048 4.092961 11 12 13 14 15 11 C 0.000000 12 H 1.091232 0.000000 13 H 1.090695 1.797752 0.000000 14 C 1.500598 2.194060 2.196281 0.000000 15 H 2.196287 3.013375 2.421769 1.090645 0.000000 16 H 2.194135 2.414592 3.013124 1.091181 1.797850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5193924 4.1876089 2.5871390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1261391948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 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) = 0.501074903765E-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=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059654129 -0.018232755 -0.022233862 2 1 0.002316933 0.001427820 0.000024480 3 1 -0.001956370 -0.001000552 -0.001254440 4 6 0.000212394 -0.004446389 -0.005494870 5 6 0.000251166 0.004430609 -0.005501347 6 6 -0.059446405 0.018578388 -0.022252555 7 1 0.002298281 -0.001444021 0.000021495 8 1 -0.001937855 0.001008852 -0.001251879 9 1 0.002366393 0.001268103 0.003570954 10 1 0.002358230 -0.001283725 0.003570236 11 6 0.058590927 -0.019593904 0.026366762 12 1 -0.001000052 0.001779789 0.000364970 13 1 -0.001063873 0.001782618 -0.001311082 14 6 0.058765228 0.019265818 0.026334186 15 1 -0.001076297 -0.001765433 -0.001311817 16 1 -0.001024570 -0.001775220 0.000358770 ------------------------------------------------------------------- Cartesian Forces: Max 0.059654129 RMS 0.019352914 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660108 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.09032 # 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 0.201784 1.367141 0.467862 2 1 0 0.148348 1.085745 1.526983 3 1 0 0.205484 2.453880 0.375859 4 6 0 1.246836 0.668744 -0.300791 5 6 0 1.241848 -0.677529 -0.300555 6 6 0 0.191539 -1.368002 0.468231 7 1 0 0.140124 -1.085634 1.527241 8 1 0 0.187877 -2.454852 0.377068 9 1 0 1.890269 1.248566 -0.954183 10 1 0 1.880990 -1.262340 -0.953704 11 6 0 -1.338636 -0.751219 -0.187238 12 1 0 -1.394198 -1.196202 -1.183979 13 1 0 -2.089595 -1.197879 0.468381 14 6 0 -1.333572 0.760122 -0.186960 15 1 0 -2.080852 1.211593 0.469486 16 1 0 -1.386491 1.205965 -1.183406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097168 0.000000 3 H 1.090633 1.788895 0.000000 4 C 1.473336 2.172861 2.174622 0.000000 5 C 2.419271 2.764918 3.367092 1.346282 0.000000 6 C 2.735162 2.672768 3.823024 2.419376 1.473409 7 H 2.672488 2.171394 3.722649 2.764843 2.172829 8 H 3.823097 3.722860 4.908764 3.367156 2.174605 9 H 2.210713 3.035949 2.461766 1.084952 2.134835 10 H 3.428520 3.830059 4.287814 2.134837 1.084946 11 C 2.699908 2.919608 3.601951 2.951925 2.584023 12 H 3.441869 3.864717 4.279624 3.351583 2.828109 13 H 3.439440 3.368080 4.314081 3.899702 3.458401 14 C 1.776115 2.289043 2.356752 2.584534 2.951700 15 H 2.287931 2.470520 2.603724 3.458543 3.898985 16 H 2.296798 3.117112 2.554014 2.828785 3.351886 6 7 8 9 10 6 C 0.000000 7 H 1.097213 0.000000 8 H 1.090673 1.788836 0.000000 9 H 3.428611 3.830009 4.287852 0.000000 10 H 2.210725 3.035939 2.461640 2.510923 0.000000 11 C 1.775246 2.288668 2.356066 3.874684 3.348837 12 H 2.296492 3.117223 2.554218 4.100905 3.283939 13 H 2.287469 2.470916 2.602921 4.883452 4.218059 14 C 2.698917 2.918404 3.601249 3.349681 3.874488 15 H 3.437742 3.365833 4.312597 4.218768 4.882827 16 H 3.441423 3.863882 4.279637 3.285044 4.101429 11 12 13 14 15 11 C 0.000000 12 H 1.092972 0.000000 13 H 1.092373 1.792727 0.000000 14 C 1.511350 2.196571 2.198820 0.000000 15 H 2.198818 3.000486 2.409488 1.092325 0.000000 16 H 2.196636 2.402180 3.000203 1.092923 1.792824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5416111 4.2384092 2.6057098 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3631186375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000001 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) = 0.399507793637E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=4.00D-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=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056322116 -0.017563467 -0.022380100 2 1 0.001836248 0.001333422 -0.000267587 3 1 -0.002064580 -0.000970729 -0.001342040 4 6 -0.000860149 -0.003219878 -0.004717526 5 6 -0.000827277 0.003211396 -0.004724367 6 6 -0.056097907 0.017877575 -0.022386348 7 1 0.001820101 -0.001346687 -0.000269154 8 1 -0.002046657 0.000979495 -0.001339739 9 1 0.002283863 0.001253097 0.003667065 10 1 0.002275986 -0.001267869 0.003665836 11 6 0.056113734 -0.016986757 0.025629489 12 1 -0.000566200 0.001774906 0.000529617 13 1 -0.000617026 0.001755340 -0.001098172 14 6 0.056289080 0.016683846 0.025607560 15 1 -0.000628811 -0.001741051 -0.001099208 16 1 -0.000588289 -0.001772639 0.000524674 ------------------------------------------------------------------- Cartesian Forces: Max 0.056322116 RMS 0.018424572 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 = 0.000006511 at pt 29 Maximum DWI gradient std dev = 0.001488639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35162 # 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 0.184721 1.361795 0.460861 2 1 0 0.154370 1.090525 1.525730 3 1 0 0.197643 2.450366 0.370689 4 6 0 1.246417 0.667868 -0.302152 5 6 0 1.241439 -0.676654 -0.301917 6 6 0 0.174549 -1.362563 0.461230 7 1 0 0.146091 -1.090459 1.525984 8 1 0 0.180101 -2.451305 0.371906 9 1 0 1.898703 1.253248 -0.940437 10 1 0 1.889395 -1.267075 -0.939963 11 6 0 -1.321511 -0.756136 -0.179360 12 1 0 -1.395616 -1.189682 -1.181917 13 1 0 -2.091297 -1.191503 0.464805 14 6 0 -1.316391 0.764948 -0.179088 15 1 0 -2.082596 1.205266 0.465905 16 1 0 -1.387986 1.199451 -1.181361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099298 0.000000 3 H 1.092376 1.784702 0.000000 4 C 1.480176 2.170796 2.174843 0.000000 5 C 2.419454 2.764947 3.364545 1.344531 0.000000 6 C 2.724376 2.674173 3.814073 2.419566 1.480243 7 H 2.673860 2.180999 3.724890 2.764871 2.170771 8 H 3.814140 3.725121 4.901702 3.364613 2.174825 9 H 2.216563 3.025088 2.458810 1.084230 2.136404 10 H 3.432080 3.827301 4.289429 2.136405 1.084226 11 C 2.676611 2.914740 3.590548 2.938897 2.567109 12 H 3.421435 3.864344 4.266030 3.347359 2.826952 13 H 3.420468 3.372867 4.302477 3.896898 3.458333 14 C 1.737555 2.274982 2.331349 2.567597 2.938673 15 H 2.272720 2.477986 2.599775 3.458473 3.896201 16 H 2.279618 3.117542 2.547129 2.827662 3.347696 6 7 8 9 10 6 C 0.000000 7 H 1.099341 0.000000 8 H 1.092415 1.784644 0.000000 9 H 3.432178 3.827250 4.289470 0.000000 10 H 2.216564 3.025095 2.458676 2.520340 0.000000 11 C 1.736751 2.274605 2.330736 3.871258 3.339085 12 H 2.279307 3.117601 2.547340 4.108376 3.294818 13 H 2.272297 2.478350 2.599034 4.885858 4.221966 14 C 2.675670 2.913530 3.589898 3.339898 3.871061 15 H 3.418841 3.370633 4.301063 4.222658 4.885248 16 H 3.421043 3.863521 4.266093 3.295947 4.108923 11 12 13 14 15 11 C 0.000000 12 H 1.094794 0.000000 13 H 1.094105 1.787643 0.000000 14 C 1.521092 2.198300 2.200631 0.000000 15 H 2.200617 2.987146 2.396785 1.094059 0.000000 16 H 2.198350 2.389145 2.986832 1.094747 1.787737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5655142 4.2915845 2.6247631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6233809179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000001 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) = 0.304131096649E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-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=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.83D-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 -0.051482681 -0.016189470 -0.021756578 2 1 0.001380065 0.001237515 -0.000489539 3 1 -0.002098336 -0.000895888 -0.001405010 4 6 -0.001749867 -0.002289098 -0.003939394 5 6 -0.001719885 0.002286549 -0.003946406 6 6 -0.051248416 0.016462573 -0.021749455 7 1 0.001366718 -0.001248115 -0.000489680 8 1 -0.002081467 0.000904620 -0.001402981 9 1 0.002157075 0.001202297 0.003690083 10 1 0.002149914 -0.001215875 0.003688362 11 6 0.052013311 -0.014149890 0.024138544 12 1 -0.000193599 0.001727344 0.000633246 13 1 -0.000227997 0.001677974 -0.000863738 14 6 0.052186663 0.013882351 0.024128000 15 1 -0.000238675 -0.001666201 -0.000865052 16 1 -0.000212821 -0.001726686 0.000629597 ------------------------------------------------------------------- Cartesian Forces: Max 0.052186663 RMS 0.016996110 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 = 0.000006752 at pt 29 Maximum DWI gradient std dev = 0.001431138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61293 # 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 0.167872 1.356509 0.453506 2 1 0 0.159211 1.095413 1.523577 3 1 0 0.189036 2.446895 0.364787 4 6 0 1.245681 0.667185 -0.303378 5 6 0 1.240714 -0.675972 -0.303146 6 6 0 0.157781 -1.357190 0.453881 7 1 0 0.150883 -1.095386 1.523832 8 1 0 0.171561 -2.447799 0.366012 9 1 0 1.907403 1.258130 -0.925381 10 1 0 1.898067 -1.272011 -0.924915 11 6 0 -1.304360 -0.760531 -0.171336 12 1 0 -1.395802 -1.182782 -1.179339 13 1 0 -2.091711 -1.184896 0.461851 14 6 0 -1.299182 0.769258 -0.171065 15 1 0 -2.083051 1.198704 0.462946 16 1 0 -1.388245 1.192552 -1.178796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101497 0.000000 3 H 1.094195 1.780502 0.000000 4 C 1.486510 2.168308 2.174928 0.000000 5 C 2.419605 2.764845 3.362210 1.343166 0.000000 6 C 2.713717 2.675726 3.805257 2.419723 1.486570 7 H 2.675383 2.190815 3.727278 2.764767 2.168291 8 H 3.805316 3.727527 4.894726 3.362283 2.174910 9 H 2.221931 3.013312 2.455704 1.083504 2.138317 10 H 3.435511 3.824059 4.291198 2.138317 1.083500 11 C 2.653253 2.908487 3.578442 2.925495 2.549888 12 H 3.399890 3.861863 4.250952 3.341724 2.824143 13 H 3.400665 3.375458 4.289655 3.892810 3.456773 14 C 1.699176 2.259446 2.305731 2.550344 2.925270 15 H 2.256467 2.482608 2.594223 3.456909 3.892135 16 H 2.261148 3.115586 2.538473 2.824878 3.342090 6 7 8 9 10 6 C 0.000000 7 H 1.101537 0.000000 8 H 1.094230 1.780448 0.000000 9 H 3.435613 3.824009 4.291242 0.000000 10 H 2.221920 3.013339 2.455564 2.530158 0.000000 11 C 1.698457 2.259082 2.305203 3.867687 3.329420 12 H 2.260850 3.115606 2.538701 4.115059 3.304885 13 H 2.256095 2.482950 2.593552 4.887300 4.224813 14 C 2.652372 2.907277 3.577848 3.330192 3.867489 15 H 3.399119 3.373246 4.288317 4.225483 4.886706 16 H 3.399561 3.861058 4.251068 3.306027 4.115625 11 12 13 14 15 11 C 0.000000 12 H 1.096689 0.000000 13 H 1.095870 1.782638 0.000000 14 C 1.529798 2.199184 2.201682 0.000000 15 H 2.201653 2.973363 2.383616 1.095830 0.000000 16 H 2.199215 2.375345 2.973020 1.096646 1.782726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909473 4.3470210 2.6441919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9054774754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 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) = 0.217574733352E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-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 -0.045076825 -0.014067640 -0.020300229 2 1 0.000973748 0.001150630 -0.000632173 3 1 -0.002047952 -0.000773487 -0.001441350 4 6 -0.002415484 -0.001587770 -0.003160922 5 6 -0.002385974 0.001589445 -0.003167798 6 6 -0.044842143 0.014291066 -0.020280184 7 1 0.000963307 -0.001158995 -0.000630981 8 1 -0.002032651 0.000781679 -0.001439620 9 1 0.001991345 0.001113244 0.003630297 10 1 0.001985353 -0.001125327 0.003628136 11 6 0.046199466 -0.011096010 0.021847971 12 1 0.000093537 0.001637184 0.000671145 13 1 0.000080484 0.001551835 -0.000619855 14 6 0.046365030 0.010873503 0.021848220 15 1 0.000071302 -0.001542040 -0.000621395 16 1 0.000077455 -0.001637318 0.000668737 ------------------------------------------------------------------- Cartesian Forces: Max 0.046365030 RMS 0.015036497 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 = 0.000007286 at pt 19 Maximum DWI gradient std dev = 0.001509514 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87424 # 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 0.151304 1.351411 0.445771 2 1 0 0.163017 1.100688 1.520599 3 1 0 0.179563 2.443584 0.357864 4 6 0 1.244615 0.666644 -0.304476 5 6 0 1.239660 -0.675429 -0.304247 6 6 0 0.141306 -1.352014 0.446156 7 1 0 0.154647 -1.100698 1.520861 8 1 0 0.162156 -2.444451 0.359096 9 1 0 1.916604 1.263262 -0.908536 10 1 0 1.907242 -1.277197 -0.908081 11 6 0 -1.287245 -0.764345 -0.163154 12 1 0 -1.394885 -1.175355 -1.176331 13 1 0 -2.090934 -1.177989 0.459604 14 6 0 -1.282002 0.772993 -0.162881 15 1 0 -2.082312 1.191842 0.460691 16 1 0 -1.387397 1.185124 -1.175798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103745 0.000000 3 H 1.096069 1.776399 0.000000 4 C 1.492349 2.165443 2.174982 0.000000 5 C 2.419737 2.764744 3.360124 1.342082 0.000000 6 C 2.703443 2.677806 3.796817 2.419859 1.492399 7 H 2.677437 2.201402 3.730297 2.764667 2.165439 8 H 3.796867 3.730563 4.888066 3.360202 2.174966 9 H 2.226702 3.000365 2.452395 1.082779 2.140547 10 H 3.438869 3.820359 4.293216 2.140545 1.082778 11 C 2.629950 2.901143 3.565640 2.911703 2.532402 12 H 3.377346 3.857572 4.234307 3.334674 2.819802 13 H 3.380190 3.376148 4.275663 3.887463 3.453822 14 C 1.661142 2.242670 2.279961 2.532816 2.911475 15 H 2.239358 2.484596 2.587182 3.453948 3.886814 16 H 2.241593 3.111506 2.528083 2.820552 3.335069 6 7 8 9 10 6 C 0.000000 7 H 1.103779 0.000000 8 H 1.096099 1.776352 0.000000 9 H 3.438974 3.820310 4.293264 0.000000 10 H 2.226676 3.000417 2.452253 2.540477 0.000000 11 C 1.660533 2.242340 2.279531 3.864121 3.320042 12 H 2.241330 3.111506 2.528344 4.121229 3.314570 13 H 2.239053 2.484929 2.586588 4.887931 4.226797 14 C 2.629141 2.899942 3.565108 3.320760 3.863920 15 H 3.378741 3.373971 4.274410 4.227436 4.887354 16 H 3.377090 3.856793 4.234482 3.315714 4.121814 11 12 13 14 15 11 C 0.000000 12 H 1.098656 0.000000 13 H 1.097654 1.777856 0.000000 14 C 1.537346 2.199064 2.201860 0.000000 15 H 2.201813 2.959057 2.369847 1.097621 0.000000 16 H 2.199070 2.360491 2.958683 1.098619 1.777934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177317 4.4046357 2.6638456 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2078777975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 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) = 0.142677462415E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.48D-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=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-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 -0.037006542 -0.011141961 -0.017938571 2 1 0.000636574 0.001081417 -0.000689480 3 1 -0.001900842 -0.000600820 -0.001448050 4 6 -0.002804283 -0.001053238 -0.002367611 5 6 -0.002773531 0.001057033 -0.002373881 6 6 -0.036785961 0.011308332 -0.017908177 7 1 0.000628927 -0.001088083 -0.000687186 8 1 -0.001887740 0.000607990 -0.001446688 9 1 0.001787271 0.000978255 0.003468174 10 1 0.001782945 -0.000988575 0.003465680 11 6 0.038531952 -0.007831581 0.018694882 12 1 0.000275283 0.001498389 0.000641387 13 1 0.000290621 0.001373350 -0.000376100 14 6 0.038679672 0.007662875 0.018703363 15 1 0.000283199 -0.001364940 -0.000377793 16 1 0.000262454 -0.001498445 0.000640052 ------------------------------------------------------------------- Cartesian Forces: Max 0.038679672 RMS 0.012503856 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 = 0.000007996 at pt 19 Maximum DWI gradient std dev = 0.001815002 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13553 # 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 0.135153 1.346743 0.437567 2 1 0 0.165992 1.106919 1.516820 3 1 0 0.168995 2.440640 0.349307 4 6 0 1.243176 0.666205 -0.305430 5 6 0 1.238237 -0.674988 -0.305204 6 6 0 0.125258 -1.347278 0.437969 7 1 0 0.157584 -1.106964 1.517097 8 1 0 0.151657 -2.441469 0.350546 9 1 0 1.926779 1.268718 -0.888998 10 1 0 1.917396 -1.282711 -0.888559 11 6 0 -1.270276 -0.767422 -0.154778 12 1 0 -1.393030 -1.167132 -1.172963 13 1 0 -2.089044 -1.170648 0.458235 14 6 0 -1.264967 0.776001 -0.154499 15 1 0 -2.080460 1.184549 0.459312 16 1 0 -1.385608 1.176904 -1.172437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106008 0.000000 3 H 1.097973 1.772543 0.000000 4 C 1.497629 2.162209 2.175125 0.000000 5 C 2.419896 2.764900 3.358392 1.341201 0.000000 6 C 2.694039 2.681168 3.789208 2.420019 1.497665 7 H 2.680777 2.213899 3.734884 2.764822 2.162220 8 H 3.789248 3.735165 4.882140 3.358475 2.175114 9 H 2.230647 2.985718 2.448797 1.082076 2.143105 10 H 3.442242 3.816228 4.295644 2.143102 1.082076 11 C 2.606875 2.893140 3.552079 2.897486 2.514718 12 H 3.353911 3.851855 4.215832 3.326157 2.814033 13 H 3.359276 3.375366 4.260516 3.880837 3.449538 14 C 1.623769 2.224963 2.254127 2.515078 2.897259 15 H 2.221648 2.484128 2.578742 3.449647 3.880220 16 H 2.221187 3.105553 2.515854 2.814786 3.326584 6 7 8 9 10 6 C 0.000000 7 H 1.106035 0.000000 8 H 1.097996 1.772507 0.000000 9 H 3.442347 3.816178 4.295698 0.000000 10 H 2.230606 2.985800 2.448660 2.551447 0.000000 11 C 1.623298 2.224688 2.253814 3.860843 3.311375 12 H 2.220980 3.105551 2.516163 4.127364 3.324630 13 H 2.221428 2.484467 2.578241 4.887983 4.228235 14 C 2.606157 2.891961 3.551621 3.312024 3.860644 15 H 3.357945 3.373245 4.259365 4.228828 4.887431 16 H 3.353747 3.851115 4.216075 3.325759 4.127969 11 12 13 14 15 11 C 0.000000 12 H 1.100699 0.000000 13 H 1.099435 1.773487 0.000000 14 C 1.543432 2.197597 2.200906 0.000000 15 H 2.200840 2.944025 2.355213 1.099412 0.000000 16 H 2.197575 2.344047 2.943622 1.100670 1.773551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6455767 4.4643353 2.6834340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5282158083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 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) = 0.824815619188E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-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 -0.027211207 -0.007367638 -0.014609138 2 1 0.000384332 0.001037677 -0.000657773 3 1 -0.001637298 -0.000376625 -0.001419522 4 6 -0.002827977 -0.000630977 -0.001527120 5 6 -0.002795268 0.000634206 -0.001532102 6 6 -0.027026035 0.007472210 -0.014574121 7 1 0.000379085 -0.001043240 -0.000654816 8 1 -0.001627221 0.000382345 -0.001418671 9 1 0.001537518 0.000780448 0.003166490 10 1 0.001535432 -0.000788768 0.003163871 11 6 0.028876959 -0.004419101 0.014623144 12 1 0.000331181 0.001295052 0.000545303 13 1 0.000386672 0.001131483 -0.000141530 14 6 0.028991167 0.004311072 0.014634570 15 1 0.000381097 -0.001123947 -0.000143300 16 1 0.000321562 -0.001294197 0.000544715 ------------------------------------------------------------------- Cartesian Forces: Max 0.028991167 RMS 0.009370357 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 = 0.000008679 at pt 19 Maximum DWI gradient std dev = 0.002629722 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39678 # 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 0.119778 1.343107 0.428637 2 1 0 0.168493 1.115545 1.512149 3 1 0 0.156871 2.438567 0.337578 4 6 0 1.241289 0.665845 -0.306132 5 6 0 1.236374 -0.674627 -0.305909 6 6 0 0.109995 -1.343589 0.429064 7 1 0 0.160049 -1.115635 1.512449 8 1 0 0.139602 -2.439358 0.338821 9 1 0 1.939039 1.274545 -0.864857 10 1 0 1.929646 -1.288603 -0.864438 11 6 0 -1.253786 -0.769396 -0.146119 12 1 0 -1.390576 -1.157609 -1.169258 13 1 0 -2.086091 -1.162656 0.458205 14 6 0 -1.248413 0.777921 -0.145833 15 1 0 -2.077545 1.176619 0.459267 16 1 0 -1.383221 1.167396 -1.168736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108222 0.000000 3 H 1.099865 1.769221 0.000000 4 C 1.502117 2.158534 2.175516 0.000000 5 C 2.420246 2.765939 3.357288 1.340481 0.000000 6 C 2.686714 2.687719 3.783553 2.420365 1.502140 7 H 2.687318 2.231195 3.743352 2.765861 2.158562 8 H 3.783583 3.743643 4.877956 3.357375 2.175513 9 H 2.233279 2.968210 2.444774 1.081455 2.146027 10 H 3.445803 3.811791 4.298764 2.146021 1.081456 11 C 2.584510 2.885434 3.537647 2.882867 2.497080 12 H 3.329867 3.845500 4.194953 3.316125 2.807047 13 H 3.338500 3.374040 4.244319 3.872865 3.443954 14 C 1.587891 2.206924 2.228510 2.497373 2.882652 15 H 2.203835 2.481326 2.569034 3.444036 3.872295 16 H 2.200337 3.098007 2.501348 2.807791 3.316594 6 7 8 9 10 6 C 0.000000 7 H 1.108239 0.000000 8 H 1.099877 1.769199 0.000000 9 H 3.445904 3.811738 4.298824 0.000000 10 H 2.233226 2.968330 2.444652 2.563165 0.000000 11 C 1.587587 2.206730 2.228334 3.858550 3.304512 12 H 2.200212 3.098024 2.501725 4.134534 3.336757 13 H 2.203720 2.481690 2.568644 4.887956 4.229822 14 C 2.583908 2.884305 3.537281 3.305068 3.858363 15 H 3.337318 3.372009 4.243294 4.230348 4.887443 16 H 3.329820 3.844823 4.195282 3.337848 4.135168 11 12 13 14 15 11 C 0.000000 12 H 1.102830 0.000000 13 H 1.101178 1.769859 0.000000 14 C 1.547326 2.194057 2.198273 0.000000 15 H 2.198191 2.927907 2.339291 1.101166 0.000000 16 H 2.194006 2.325016 2.927474 1.102812 1.769906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736283 4.5256799 2.7021058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8591904739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000001 0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399629691276E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=8.46D-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=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.90D-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 -0.015901909 -0.002808355 -0.010336967 2 1 0.000229257 0.001025918 -0.000539611 3 1 -0.001223346 -0.000108872 -0.001343296 4 6 -0.002310321 -0.000274310 -0.000575464 5 6 -0.002276772 0.000273301 -0.000578159 6 6 -0.015780848 0.002852152 -0.010307309 7 1 0.000225582 -0.001030950 -0.000536724 8 1 -0.001217418 0.000112771 -0.001343243 9 1 0.001214382 0.000484377 0.002650906 10 1 0.001215175 -0.000490466 0.002648604 11 6 0.017300189 -0.001139939 0.009664561 12 1 0.000233950 0.000993350 0.000392885 13 1 0.000354080 0.000803637 0.000071307 14 6 0.017360467 0.001095200 0.009670484 15 1 0.000350176 -0.000796850 0.000069522 16 1 0.000227355 -0.000990963 0.000392503 ------------------------------------------------------------------- Cartesian Forces: Max 0.017360467 RMS 0.005706835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005027388 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26096 NET REACTION COORDINATE UP TO THIS POINT = 3.65773 # 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 0.106657 1.342695 0.418191 2 1 0 0.171473 1.131632 1.506150 3 1 0 0.142668 2.439133 0.317574 4 6 0 1.239036 0.665571 -0.305944 5 6 0 1.234164 -0.674360 -0.305722 6 6 0 0.096977 -1.343154 0.418647 7 1 0 0.162975 -1.131800 1.506484 8 1 0 0.125449 -2.439885 0.318807 9 1 0 1.956431 1.280088 -0.831910 10 1 0 1.947065 -1.294235 -0.831514 11 6 0 -1.239461 -0.769386 -0.137060 12 1 0 -1.389189 -1.146102 -1.165020 13 1 0 -2.082202 -1.154038 0.461166 14 6 0 -1.234049 0.777892 -0.136774 15 1 0 -2.073702 1.168096 0.462199 16 1 0 -1.381910 1.155940 -1.164509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110137 0.000000 3 H 1.101633 1.767229 0.000000 4 C 1.505042 2.154203 2.176309 0.000000 5 C 2.421535 2.770162 3.357632 1.339939 0.000000 6 C 2.685867 2.704216 3.783913 2.421633 1.505055 7 H 2.703826 2.263448 3.763705 2.770080 2.154249 8 H 3.783932 3.763992 4.879048 3.357715 2.176319 9 H 2.233458 2.945274 2.440171 1.081169 2.149048 10 H 3.449966 3.808180 4.302823 2.149039 1.081171 11 C 2.565389 2.881795 3.523005 2.868897 2.481189 12 H 3.307299 3.841730 4.171161 3.305713 2.800520 13 H 3.320637 3.375697 4.228657 3.863943 3.437512 14 C 1.557075 2.190850 2.204882 2.481408 2.868737 15 H 2.187782 2.476282 2.559053 3.437559 3.863460 16 H 2.180745 3.089661 2.483443 2.801241 3.306260 6 7 8 9 10 6 C 0.000000 7 H 1.110143 0.000000 8 H 1.101634 1.767221 0.000000 9 H 3.450052 3.808119 4.302888 0.000000 10 H 2.233410 2.945437 2.440090 2.574340 0.000000 11 C 1.556949 2.190755 2.204851 3.859648 3.303284 12 H 2.180715 3.089717 2.483898 4.146147 3.356152 13 H 2.187783 2.476692 2.558788 4.889537 4.233872 14 C 2.564948 2.880780 3.522766 3.303722 3.859516 15 H 3.319658 3.373837 4.227808 4.234293 4.889105 16 H 3.307410 3.841175 4.171609 3.357165 4.146845 11 12 13 14 15 11 C 0.000000 12 H 1.105005 0.000000 13 H 1.102744 1.767714 0.000000 14 C 1.547287 2.187033 2.193000 0.000000 15 H 2.192922 2.910656 2.322150 1.102745 0.000000 16 H 2.186967 2.302054 2.910194 1.104999 1.767740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972023 4.5845128 2.7157067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1574137408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000000 0.000620 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) = 0.165389816203E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=8.85D-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=5.45D-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=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-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 -0.004768335 0.001787645 -0.005695424 2 1 0.000159878 0.001033175 -0.000375661 3 1 -0.000622510 0.000133171 -0.001186213 4 6 -0.000903806 0.000041880 0.000588698 5 6 -0.000875105 -0.000051900 0.000589596 6 6 -0.004735470 -0.001789099 -0.005683737 7 1 0.000156252 -0.001037869 -0.000373967 8 1 -0.000621744 -0.000131325 -0.001187428 9 1 0.000729314 0.000034759 0.001784587 10 1 0.000733354 -0.000038231 0.001783569 11 6 0.005229650 0.000931020 0.004417293 12 1 -0.000045285 0.000541051 0.000228946 13 1 0.000194718 0.000369641 0.000236928 14 6 0.005226179 -0.000921981 0.004409592 15 1 0.000192003 -0.000364637 0.000235110 16 1 -0.000049092 -0.000537299 0.000228110 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695424 RMS 0.002182336 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 = 0.000006296 at pt 33 Maximum DWI gradient std dev = 0.014532231 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91565 # 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 0.101140 1.350770 0.405809 2 1 0 0.175705 1.165265 1.498512 3 1 0 0.131635 2.446146 0.280783 4 6 0 1.238787 0.665424 -0.302179 5 6 0 1.233981 -0.674250 -0.301950 6 6 0 0.091480 -1.351249 0.406276 7 1 0 0.167069 -1.165568 1.498881 8 1 0 0.114375 -2.446887 0.281955 9 1 0 1.979201 1.280292 -0.795347 10 1 0 1.969949 -1.294573 -0.794946 11 6 0 -1.234716 -0.767612 -0.129085 12 1 0 -1.396690 -1.136537 -1.159493 13 1 0 -2.078732 -1.148408 0.471260 14 6 0 -1.229336 0.776177 -0.128827 15 1 0 -2.070300 1.162577 0.472230 16 1 0 -1.389489 1.146504 -1.159014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110843 0.000000 3 H 1.102910 1.767898 0.000000 4 C 1.505054 2.149994 2.176374 0.000000 5 C 2.425893 2.783061 3.360300 1.339682 0.000000 6 C 2.702037 2.744617 3.799681 2.425942 1.505065 7 H 2.744288 2.330850 3.811758 2.782971 2.150043 8 H 3.799700 3.812009 4.893064 3.360356 2.176397 9 H 2.230438 2.920209 2.435318 1.081429 2.149192 10 H 3.454287 3.811832 4.304599 2.149187 1.081431 11 C 2.560892 2.893851 3.516127 2.863874 2.476503 12 H 3.298539 3.851715 4.152805 3.305721 2.805267 13 H 3.316929 3.389810 4.224076 3.859291 3.434639 14 C 1.544720 2.184894 2.192902 2.476682 2.863851 15 H 2.180591 2.469373 2.555918 3.434666 3.858959 16 H 2.170799 3.084255 2.464935 2.805965 3.306403 6 7 8 9 10 6 C 0.000000 7 H 1.110845 0.000000 8 H 1.102906 1.767897 0.000000 9 H 3.454330 3.811763 4.304651 0.000000 10 H 2.230424 2.920386 2.435302 2.574882 0.000000 11 C 1.544681 2.184867 2.192935 3.868731 3.315258 12 H 2.170803 3.084337 2.465382 4.167770 3.390004 13 H 2.180639 2.469802 2.555700 4.895885 4.244580 14 C 2.560632 2.893053 3.516027 3.315583 3.868740 15 H 3.316167 3.388228 4.223416 4.244887 4.895603 16 H 3.298814 3.851358 4.153367 3.390903 4.168600 11 12 13 14 15 11 C 0.000000 12 H 1.106383 0.000000 13 H 1.103531 1.767676 0.000000 14 C 1.543799 2.179164 2.187602 0.000000 15 H 2.187558 2.898654 2.311000 1.103537 0.000000 16 H 2.179117 2.283052 2.898184 1.106380 1.767688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962073 4.6136446 2.7083995 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2167173434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 0.000344 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.587817389089E-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=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-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=8.91D-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=9.39D-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 -0.000434153 0.003128978 -0.003418047 2 1 0.000070775 0.000930230 -0.000337149 3 1 -0.000154089 0.000055007 -0.000939083 4 6 0.000619697 0.000139293 0.001531428 5 6 0.000635480 -0.000154347 0.001534727 6 6 -0.000443008 -0.003137132 -0.003418362 7 1 0.000066178 -0.000933613 -0.000337290 8 1 -0.000154984 -0.000054066 -0.000940981 9 1 0.000258202 -0.000240384 0.000834751 10 1 0.000262179 0.000239332 0.000835671 11 6 -0.000129083 0.000315630 0.001849128 12 1 -0.000302304 0.000150937 0.000178835 13 1 0.000076789 0.000071040 0.000305849 14 6 -0.000143087 -0.000294292 0.001838527 15 1 0.000075077 -0.000069101 0.000304134 16 1 -0.000303666 -0.000147513 0.000177861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003418362 RMS 0.001135408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 81 Maximum DWI gradient std dev = 0.029672848 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25041 NET REACTION COORDINATE UP TO THIS POINT = 4.16606 # 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 0.099938 1.361548 0.393362 2 1 0 0.177950 1.203563 1.490129 3 1 0 0.127299 2.454103 0.240148 4 6 0 1.241592 0.665284 -0.295575 5 6 0 1.236834 -0.674156 -0.295333 6 6 0 0.090240 -1.362048 0.393824 7 1 0 0.169110 -1.203979 1.490517 8 1 0 0.109964 -2.454852 0.241241 9 1 0 1.996722 1.276294 -0.771266 10 1 0 1.987587 -1.290689 -0.770824 11 6 0 -1.236524 -0.767076 -0.122929 12 1 0 -1.412473 -1.132534 -1.152728 13 1 0 -2.075685 -1.146230 0.485905 14 6 0 -1.231176 0.775711 -0.122703 15 1 0 -2.067306 1.160457 0.486802 16 1 0 -1.405299 1.142647 -1.152283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110830 0.000000 3 H 1.103585 1.768861 0.000000 4 C 1.504258 2.147049 2.174516 0.000000 5 C 2.431239 2.799096 3.362114 1.339448 0.000000 6 C 2.723613 2.791404 3.819423 2.431246 1.504264 7 H 2.791140 2.407558 3.866100 2.799015 2.147092 8 H 3.819444 3.866309 4.908986 3.362143 2.174540 9 H 2.227423 2.902952 2.430006 1.081589 2.146671 10 H 3.457298 3.822040 4.301883 2.146672 1.081589 11 C 2.565877 2.913092 3.516792 2.867493 2.481099 12 H 3.301246 3.869300 4.144269 3.318271 2.822068 13 H 3.321273 3.407178 4.227994 3.859614 3.435981 14 C 1.543177 2.184015 2.189546 2.481262 2.867576 15 H 2.178558 2.459613 2.559423 3.436003 3.859388 16 H 2.168566 3.081028 2.451048 2.822740 3.319037 6 7 8 9 10 6 C 0.000000 7 H 1.110829 0.000000 8 H 1.103582 1.768863 0.000000 9 H 3.457304 3.821986 4.301915 0.000000 10 H 2.227426 2.903109 2.430025 2.566999 0.000000 11 C 1.543155 2.184010 2.189575 3.879378 3.329990 12 H 2.168559 3.081113 2.451426 4.191727 3.425095 13 H 2.178597 2.460017 2.559182 4.902407 4.255633 14 C 2.565727 2.912466 3.516768 3.330246 3.879499 15 H 3.320645 3.405812 4.227442 4.255875 4.902234 16 H 3.301603 3.869085 4.144869 3.425899 4.192650 11 12 13 14 15 11 C 0.000000 12 H 1.106799 0.000000 13 H 1.103915 1.767811 0.000000 14 C 1.542796 2.176056 2.185740 0.000000 15 H 2.185716 2.893902 2.306703 1.103919 0.000000 16 H 2.176028 2.275192 2.893447 1.106796 1.767815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6808945 4.6165567 2.6887219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095088145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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 -0.000001 -0.000151 Rot= 1.000000 -0.000001 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.138072293112E-03 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.88D-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=9.42D-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 -0.000187380 0.002402920 -0.002750590 2 1 0.000015894 0.000740274 -0.000326498 3 1 -0.000065756 -0.000061461 -0.000735994 4 6 0.000769927 0.000058543 0.001576653 5 6 0.000777577 -0.000068377 0.001579499 6 6 -0.000198269 -0.002407245 -0.002751567 7 1 0.000011480 -0.000742268 -0.000327061 8 1 -0.000065629 0.000062358 -0.000737347 9 1 0.000216709 -0.000129862 0.000456693 10 1 0.000218579 0.000128866 0.000457706 11 6 -0.000515774 0.000004535 0.001325639 12 1 -0.000315886 0.000066005 0.000181265 13 1 0.000087893 0.000042945 0.000276538 14 6 -0.000520128 0.000008457 0.001319215 15 1 0.000086854 -0.000042289 0.000275321 16 1 -0.000316089 -0.000063402 0.000180528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751567 RMS 0.000917494 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 = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025166076 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26065 NET REACTION COORDINATE UP TO THIS POINT = 4.42671 # 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 0.098976 1.371801 0.380317 2 1 0 0.179097 1.242045 1.480655 3 1 0 0.124061 2.460598 0.198584 4 6 0 1.245407 0.665113 -0.288135 5 6 0 1.240677 -0.674023 -0.287881 6 6 0 0.089226 -1.372314 0.380773 7 1 0 0.170023 -1.242542 1.481057 8 1 0 0.106671 -2.461354 0.199612 9 1 0 2.012929 1.272357 -0.749740 10 1 0 2.003879 -1.286855 -0.749261 11 6 0 -1.239279 -0.766854 -0.116884 12 1 0 -1.431140 -1.129893 -1.144934 13 1 0 -2.071977 -1.144172 0.502564 14 6 0 -1.233943 0.775542 -0.116683 15 1 0 -2.063631 1.158428 0.503393 16 1 0 -1.423959 1.140146 -1.144518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110855 0.000000 3 H 1.104145 1.769635 0.000000 4 C 1.503509 2.144408 2.172114 0.000000 5 C 2.436260 2.815313 3.362935 1.339144 0.000000 6 C 2.744132 2.837727 3.837398 2.436247 1.503512 7 H 2.837511 2.484604 3.919197 2.815252 2.144448 8 H 3.837419 3.919372 4.921983 3.362947 2.172135 9 H 2.224889 2.887649 2.424677 1.082088 2.144313 10 H 3.460210 3.833757 4.298317 2.144317 1.082087 11 C 2.571377 2.932507 3.517765 2.872894 2.487577 12 H 3.305468 3.887502 4.137067 3.334675 2.842704 13 H 3.325373 3.423161 4.231945 3.860538 3.437953 14 C 1.542468 2.183071 2.187003 2.487723 2.873028 15 H 2.176591 2.447829 2.564089 3.437966 3.860368 16 H 2.167514 3.077614 2.438008 2.843337 3.335464 6 7 8 9 10 6 C 0.000000 7 H 1.110853 0.000000 8 H 1.104143 1.769638 0.000000 9 H 3.460199 3.833729 4.298335 0.000000 10 H 2.224898 2.887786 2.424707 2.559228 0.000000 11 C 1.542456 2.183078 2.187025 3.890468 3.344902 12 H 2.167501 3.077701 2.438330 4.217653 3.461293 13 H 2.176622 2.448202 2.563836 4.908598 4.266149 14 C 2.571288 2.931989 3.517781 3.345110 3.890646 15 H 3.324829 3.421944 4.231467 4.266340 4.908481 16 H 3.305858 3.887368 4.137670 3.462012 4.218606 11 12 13 14 15 11 C 0.000000 12 H 1.107020 0.000000 13 H 1.104297 1.767802 0.000000 14 C 1.542405 2.174136 2.184278 0.000000 15 H 2.184265 2.890231 2.302616 1.104300 0.000000 16 H 2.174118 2.270050 2.889795 1.107017 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664446 4.6144661 2.6679515 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857742143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000043 0.000000 -0.000223 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) = -0.715592258558E-03 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=2.82D-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=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 -0.000131366 0.001724174 -0.002148478 2 1 0.000001744 0.000565740 -0.000314665 3 1 -0.000045638 -0.000123745 -0.000554901 4 6 0.000644738 0.000057306 0.001279283 5 6 0.000647442 -0.000062883 0.001280797 6 6 -0.000141258 -0.001726229 -0.002149243 7 1 -0.000001944 -0.000566830 -0.000315186 8 1 -0.000044844 0.000124541 -0.000555678 9 1 0.000155846 -0.000088640 0.000344571 10 1 0.000156767 0.000087952 0.000345123 11 6 -0.000455684 -0.000023926 0.001010820 12 1 -0.000256108 0.000047256 0.000171745 13 1 0.000091510 0.000038238 0.000214245 14 6 -0.000456090 0.000030597 0.001006961 15 1 0.000090842 -0.000038127 0.000213467 16 1 -0.000255960 -0.000045425 0.000171139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149243 RMS 0.000705572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033007071 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.68800 # 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 0.098021 1.381391 0.367014 2 1 0 0.179992 1.280086 1.470269 3 1 0 0.120971 2.465663 0.156972 4 6 0 1.249474 0.664937 -0.280511 5 6 0 1.244758 -0.673876 -0.280252 6 6 0 0.088213 -1.381911 0.367463 7 1 0 0.170669 -1.280638 1.470682 8 1 0 0.103544 -2.466419 0.157954 9 1 0 2.028814 1.268756 -0.727845 10 1 0 2.019816 -1.283352 -0.727348 11 6 0 -1.242228 -0.766638 -0.110814 12 1 0 -1.450561 -1.127598 -1.136569 13 1 0 -2.067817 -1.142122 0.519822 14 6 0 -1.236891 0.775362 -0.110633 15 1 0 -2.059490 1.156389 0.520589 16 1 0 -1.443356 1.137980 -1.136178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110924 0.000000 3 H 1.104668 1.770261 0.000000 4 C 1.502810 2.141829 2.169683 0.000000 5 C 2.440917 2.831256 3.363148 1.338821 0.000000 6 C 2.763320 2.882851 3.853467 2.440899 1.502812 7 H 2.882665 2.560741 3.970274 2.831212 2.141867 8 H 3.853489 3.970429 4.932113 3.363153 2.169701 9 H 2.222468 2.872277 2.419784 1.082624 2.142172 10 H 3.462915 3.845216 4.294503 2.142177 1.082623 11 C 2.576551 2.951543 3.518209 2.878678 2.494476 12 H 3.309667 3.905284 4.129708 3.352045 2.864243 13 H 3.329012 3.438471 4.235394 3.861401 3.439844 14 C 1.541885 2.182098 2.184610 2.494607 2.878826 15 H 2.174642 2.435666 2.569207 3.439845 3.861252 16 H 2.166720 3.073925 2.425304 2.864833 3.352818 6 7 8 9 10 6 C 0.000000 7 H 1.110922 0.000000 8 H 1.104665 1.770265 0.000000 9 H 3.462899 3.845209 4.294512 0.000000 10 H 2.222479 2.872401 2.419815 2.552124 0.000000 11 C 1.541877 2.182109 2.184627 3.901701 3.359768 12 H 2.166706 3.074014 2.425587 4.244481 3.497891 13 H 2.174668 2.436009 2.568953 4.914407 4.275994 14 C 2.576491 2.951088 3.518245 3.359943 3.901895 15 H 3.328520 3.437352 4.234969 4.276149 4.914308 16 H 3.310059 3.905190 4.130299 3.498543 4.245416 11 12 13 14 15 11 C 0.000000 12 H 1.107189 0.000000 13 H 1.104666 1.767723 0.000000 14 C 1.542009 2.172431 2.182809 0.000000 15 H 2.182801 2.886791 2.298526 1.104669 0.000000 16 H 2.172416 2.265590 2.886373 1.107186 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): 4.6537060 4.6108901 2.6477770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651825610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000073 0.000000 -0.000201 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) = -0.115122020364E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=5.15D-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=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087602 0.001208309 -0.001582260 2 1 -0.000004061 0.000417741 -0.000293692 3 1 -0.000032041 -0.000160460 -0.000394819 4 6 0.000468701 0.000066642 0.000958480 5 6 0.000469001 -0.000069789 0.000958788 6 6 -0.000095405 -0.001209184 -0.001582715 7 1 -0.000006861 -0.000418268 -0.000294056 8 1 -0.000030906 0.000161031 -0.000395215 9 1 0.000090541 -0.000070087 0.000268490 10 1 0.000091044 0.000069722 0.000268649 11 6 -0.000331160 -0.000037357 0.000745226 12 1 -0.000185364 0.000037012 0.000150761 13 1 0.000085007 0.000031035 0.000149842 14 6 -0.000330243 0.000040609 0.000742885 15 1 0.000084535 -0.000031183 0.000149373 16 1 -0.000185186 -0.000035774 0.000150263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582715 RMS 0.000516389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045028009 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94934 # 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 0.097073 1.390563 0.353569 2 1 0 0.180793 1.318108 1.459063 3 1 0 0.117972 2.469533 0.115247 4 6 0 1.253509 0.664760 -0.272790 5 6 0 1.248797 -0.673723 -0.272532 6 6 0 0.087205 -1.391086 0.354013 7 1 0 0.171217 -1.318694 1.459486 8 1 0 0.100522 -2.470286 0.116200 9 1 0 2.044255 1.265370 -0.705460 10 1 0 2.035288 -1.280061 -0.704962 11 6 0 -1.245136 -0.766426 -0.104705 12 1 0 -1.470065 -1.125427 -1.127810 13 1 0 -2.063272 -1.140128 0.537215 14 6 0 -1.239793 0.775177 -0.104542 15 1 0 -2.054958 1.154395 0.537927 16 1 0 -1.462832 1.135930 -1.127441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111024 0.000000 3 H 1.105175 1.770754 0.000000 4 C 1.502152 2.139368 2.167307 0.000000 5 C 2.445352 2.847181 3.362915 1.338492 0.000000 6 C 2.781666 2.927392 3.868118 2.445332 1.502153 7 H 2.927221 2.636819 4.020010 2.847144 2.139405 8 H 3.868141 4.020156 4.939851 3.362917 2.167323 9 H 2.220075 2.856646 2.415395 1.083150 2.140155 10 H 3.465458 3.856505 4.290489 2.140159 1.083148 11 C 2.581500 2.970509 3.518221 2.884402 2.501291 12 H 3.313700 3.922767 4.121989 3.369523 2.885783 13 H 3.332449 3.453774 4.238578 3.861965 3.441370 14 C 1.541355 2.181215 2.182356 2.501410 2.884546 15 H 2.172786 2.423608 2.574854 3.441360 3.861820 16 H 2.165994 3.069966 2.412822 2.886336 3.370258 6 7 8 9 10 6 C 0.000000 7 H 1.111021 0.000000 8 H 1.105173 1.770757 0.000000 9 H 3.465441 3.856507 4.290495 0.000000 10 H 2.220086 2.856762 2.415422 2.545447 0.000000 11 C 1.541349 2.181226 2.182369 3.912697 3.374212 12 H 2.165979 3.070058 2.413079 4.271386 3.534149 13 H 2.172809 2.423925 2.574603 4.919598 4.284948 14 C 2.581451 2.970089 3.518267 3.374368 3.912884 15 H 3.331990 3.452723 4.238191 4.285075 4.919498 16 H 3.314081 3.922689 4.122562 3.534753 4.272276 11 12 13 14 15 11 C 0.000000 12 H 1.107347 0.000000 13 H 1.105017 1.767602 0.000000 14 C 1.541612 2.170805 2.181367 0.000000 15 H 2.181362 2.883464 2.294538 1.105019 0.000000 16 H 2.170793 2.261369 2.883063 1.107344 1.767598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416806 4.6071134 2.6283949 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490768159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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= -0.000079 0.000000 -0.000198 Rot= 1.000000 -0.000001 -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) = -0.146050315581E-02 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-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 -0.000047171 0.000807838 -0.001062044 2 1 -0.000008529 0.000290333 -0.000272597 3 1 -0.000020452 -0.000186759 -0.000253005 4 6 0.000290730 0.000076498 0.000666299 5 6 0.000290146 -0.000078181 0.000665984 6 6 -0.000052698 -0.000808202 -0.001062244 7 1 -0.000010472 -0.000290547 -0.000272798 8 1 -0.000019125 0.000187100 -0.000253204 9 1 0.000031509 -0.000056988 0.000197055 10 1 0.000031876 0.000056905 0.000197007 11 6 -0.000200381 -0.000049742 0.000508163 12 1 -0.000118062 0.000029138 0.000126824 13 1 0.000075146 0.000024224 0.000090788 14 6 -0.000199316 0.000051220 0.000506799 15 1 0.000074771 -0.000024482 0.000090549 16 1 -0.000117971 -0.000028355 0.000126424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062244 RMS 0.000351435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066030309 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21068 # 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 0.096144 1.399489 0.340048 2 1 0 0.181518 1.356438 1.447062 3 1 0 0.115081 2.472335 0.073311 4 6 0 1.257357 0.664585 -0.264979 5 6 0 1.252644 -0.673569 -0.264727 6 6 0 0.086216 -1.400012 0.340489 7 1 0 0.171685 -1.357044 1.447496 8 1 0 0.097616 -2.473086 0.074249 9 1 0 2.059041 1.262115 -0.682815 10 1 0 2.050094 -1.276896 -0.682331 11 6 0 -1.247872 -0.766230 -0.098569 12 1 0 -1.489353 -1.123308 -1.118741 13 1 0 -2.058349 -1.138183 0.554553 14 6 0 -1.242521 0.775002 -0.098421 15 1 0 -2.050043 1.152440 0.555218 16 1 0 -1.482094 1.133930 -1.118390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111136 0.000000 3 H 1.105670 1.771110 0.000000 4 C 1.501518 2.137095 2.164993 0.000000 5 C 2.449656 2.863296 3.362296 1.338163 0.000000 6 C 2.799519 2.971801 3.881661 2.449637 1.501519 7 H 2.971636 2.713500 4.068874 2.863256 2.137128 8 H 3.881686 4.069018 4.945452 3.362299 2.165007 9 H 2.217676 2.840839 2.411501 1.083664 2.138211 10 H 3.467884 3.867860 4.286257 2.138215 1.083662 11 C 2.586330 2.989624 3.517881 2.889826 2.507742 12 H 3.317585 3.940088 4.113860 3.386722 2.906914 13 H 3.335810 3.469396 4.241607 3.862060 3.442348 14 C 1.540864 2.180475 2.180256 2.507852 2.889959 15 H 2.171048 2.411818 2.581108 3.442327 3.861911 16 H 2.165271 3.065723 2.400510 2.907436 3.387416 6 7 8 9 10 6 C 0.000000 7 H 1.111132 0.000000 8 H 1.105668 1.771113 0.000000 9 H 3.467868 3.867859 4.286264 0.000000 10 H 2.217687 2.840952 2.411525 2.539027 0.000000 11 C 1.540857 2.180486 2.180266 3.923162 3.387940 12 H 2.165256 3.065820 2.400749 4.297834 3.569556 13 H 2.171068 2.412115 2.580861 4.923963 4.292834 14 C 2.586285 2.989224 3.517934 3.388083 3.923334 15 H 3.335374 3.468393 4.241251 4.292939 4.923853 16 H 3.317950 3.940014 4.114418 3.570125 4.298672 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.105346 1.767452 0.000000 14 C 1.541241 2.169230 2.179960 0.000000 15 H 2.179956 2.880198 2.290638 1.105348 0.000000 16 H 2.169217 2.257250 2.879810 1.107503 1.767448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296566 4.6038764 2.6098632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376245580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = -0.165857496995E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=8.44D-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 -0.000012055 0.000482404 -0.000597155 2 1 -0.000012390 0.000177180 -0.000252945 3 1 -0.000010655 -0.000206361 -0.000126824 4 6 0.000135427 0.000085317 0.000405896 5 6 0.000134678 -0.000085993 0.000405589 6 6 -0.000015488 -0.000482595 -0.000597193 7 1 -0.000013563 -0.000177245 -0.000253022 8 1 -0.000009209 0.000206524 -0.000126939 9 1 -0.000016930 -0.000045835 0.000131022 10 1 -0.000016595 0.000045989 0.000130926 11 6 -0.000087036 -0.000060341 0.000298672 12 1 -0.000058693 0.000022507 0.000102994 13 1 0.000063860 0.000018297 0.000039142 14 6 -0.000086198 0.000060839 0.000298055 15 1 0.000063557 -0.000018596 0.000039074 16 1 -0.000058709 -0.000022091 0.000102709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597193 RMS 0.000211581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109196626 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47203 # 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 0.095238 1.408221 0.326471 2 1 0 0.182161 1.395146 1.434237 3 1 0 0.112309 2.474087 0.031158 4 6 0 1.260968 0.664412 -0.257078 5 6 0 1.256254 -0.673417 -0.256834 6 6 0 0.085250 -1.408742 0.326912 7 1 0 0.172064 -1.395759 1.434684 8 1 0 0.094836 -2.474836 0.032093 9 1 0 2.073111 1.258959 -0.660018 10 1 0 2.064181 -1.273828 -0.659549 11 6 0 -1.250393 -0.766053 -0.092413 12 1 0 -1.508327 -1.121220 -1.109394 13 1 0 -2.053048 -1.136280 0.571779 14 6 0 -1.245036 0.774844 -0.092272 15 1 0 -2.044747 1.150515 0.572417 16 1 0 -1.501058 1.131966 -1.109050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111248 0.000000 3 H 1.106151 1.771334 0.000000 4 C 1.500902 2.135028 2.162735 0.000000 5 C 2.453858 2.879644 3.361299 1.337838 0.000000 6 C 2.816981 3.016182 3.894170 2.453839 1.500904 7 H 3.016015 2.790924 4.116936 2.879597 2.135059 8 H 3.894200 4.117086 4.948954 3.361304 2.162748 9 H 2.215270 2.824915 2.408112 1.084169 2.136327 10 H 3.470210 3.879351 4.281792 2.136331 1.084167 11 C 2.591071 3.008928 3.517204 2.894871 2.513741 12 H 3.321325 3.957260 4.105307 3.403516 2.927506 13 H 3.339130 3.485414 4.244500 3.861631 3.442719 14 C 1.540405 2.179884 2.178313 2.513845 2.894994 15 H 2.169432 2.400353 2.587990 3.442689 3.861475 16 H 2.164532 3.061176 2.388370 2.928012 3.404181 6 7 8 9 10 6 C 0.000000 7 H 1.111244 0.000000 8 H 1.106149 1.771337 0.000000 9 H 3.470195 3.879341 4.281801 0.000000 10 H 2.215282 2.825029 2.408134 2.532803 0.000000 11 C 1.540398 2.179894 2.178321 3.933005 3.400864 12 H 2.164517 3.061278 2.388599 4.323643 3.603951 13 H 2.169450 2.400637 2.587740 4.927441 4.299611 14 C 2.591028 3.008536 3.517264 3.401001 3.933164 15 H 3.338706 3.484432 4.244165 4.299699 4.927318 16 H 3.321681 3.957186 4.105863 3.604503 4.324445 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105655 1.767283 0.000000 14 C 1.540906 2.167699 2.178586 0.000000 15 H 2.178584 2.876980 2.286810 1.105657 0.000000 16 H 2.167686 2.253198 2.876598 1.107665 1.767278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174283 4.6014117 2.5921884 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308914073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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) = -0.175964638606E-02 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-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=8.27D-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 0.000017250 0.000211361 -0.000190236 2 1 -0.000015649 0.000075263 -0.000233921 3 1 -0.000002567 -0.000219764 -0.000015051 4 6 0.000011528 0.000093044 0.000175639 5 6 0.000010839 -0.000092998 0.000175607 6 6 0.000015661 -0.000211494 -0.000190149 7 1 -0.000016136 -0.000075248 -0.000233877 8 1 -0.000001034 0.000219766 -0.000015143 9 1 -0.000055287 -0.000036257 0.000072267 10 1 -0.000054986 0.000036629 0.000072211 11 6 0.000001213 -0.000068658 0.000115754 12 1 -0.000008303 0.000016781 0.000080641 13 1 0.000052135 0.000013254 -0.000005051 14 6 0.000001776 0.000068588 0.000115783 15 1 0.000051957 -0.000013582 -0.000005011 16 1 -0.000008399 -0.000016684 0.000080537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233921 RMS 0.000105550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228081869 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73341 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00132 0.26131 3 -0.00557 0.52259 4 -0.01250 0.78388 5 -0.02127 1.04517 6 -0.03115 1.30645 7 -0.04160 1.56773 8 -0.05223 1.82902 9 -0.06275 2.09032 10 -0.07291 2.35162 11 -0.08245 2.61293 12 -0.09110 2.87424 13 -0.09859 3.13553 14 -0.10461 3.39678 15 -0.10886 3.65773 16 -0.11120 3.91565 17 -0.11226 4.16606 18 -0.11300 4.42671 19 -0.11358 4.68800 20 -0.11401 4.94934 21 -0.11432 5.21068 22 -0.11452 5.47203 23 -0.11462 5.73341 -------------------------------------------------------------------------- Total number of points: 22 Total number of gradient calculations: 23 Total number of Hessian calculations: 23 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095238 1.408221 0.326471 2 1 0 0.182161 1.395146 1.434237 3 1 0 0.112309 2.474087 0.031158 4 6 0 1.260968 0.664412 -0.257078 5 6 0 1.256254 -0.673417 -0.256834 6 6 0 0.085250 -1.408742 0.326912 7 1 0 0.172064 -1.395759 1.434684 8 1 0 0.094836 -2.474836 0.032093 9 1 0 2.073111 1.258959 -0.660018 10 1 0 2.064181 -1.273828 -0.659549 11 6 0 -1.250393 -0.766053 -0.092413 12 1 0 -1.508327 -1.121220 -1.109394 13 1 0 -2.053048 -1.136280 0.571779 14 6 0 -1.245036 0.774844 -0.092272 15 1 0 -2.044747 1.150515 0.572417 16 1 0 -1.501058 1.131966 -1.109050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111248 0.000000 3 H 1.106151 1.771334 0.000000 4 C 1.500902 2.135028 2.162735 0.000000 5 C 2.453858 2.879644 3.361299 1.337838 0.000000 6 C 2.816981 3.016182 3.894170 2.453839 1.500904 7 H 3.016015 2.790924 4.116936 2.879597 2.135059 8 H 3.894200 4.117086 4.948954 3.361304 2.162748 9 H 2.215270 2.824915 2.408112 1.084169 2.136327 10 H 3.470210 3.879351 4.281792 2.136331 1.084167 11 C 2.591071 3.008928 3.517204 2.894871 2.513741 12 H 3.321325 3.957260 4.105307 3.403516 2.927506 13 H 3.339130 3.485414 4.244500 3.861631 3.442719 14 C 1.540405 2.179884 2.178313 2.513845 2.894994 15 H 2.169432 2.400353 2.587990 3.442689 3.861475 16 H 2.164532 3.061176 2.388370 2.928012 3.404181 6 7 8 9 10 6 C 0.000000 7 H 1.111244 0.000000 8 H 1.106149 1.771337 0.000000 9 H 3.470195 3.879341 4.281801 0.000000 10 H 2.215282 2.825029 2.408134 2.532803 0.000000 11 C 1.540398 2.179894 2.178321 3.933005 3.400864 12 H 2.164517 3.061278 2.388599 4.323643 3.603951 13 H 2.169450 2.400637 2.587740 4.927441 4.299611 14 C 2.591028 3.008536 3.517264 3.401001 3.933164 15 H 3.338706 3.484432 4.244165 4.299699 4.927318 16 H 3.321681 3.957186 4.105863 3.604503 4.324445 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105655 1.767283 0.000000 14 C 1.540906 2.167699 2.178586 0.000000 15 H 2.178584 2.876980 2.286810 1.105657 0.000000 16 H 2.167686 2.253198 2.876598 1.107665 1.767278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174283 4.6014117 2.5921884 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859089 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 4.156305 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156313 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859086 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865392 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 0.871625 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 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 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871632 Mulliken charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156305 5 C -0.156313 6 C -0.254887 7 H 0.140914 8 H 0.128596 9 H 0.134607 10 H 0.134608 11 C -0.243537 12 H 0.128375 13 H 0.122245 14 C -0.243539 15 H 0.122246 16 H 0.128368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 4 C -0.021698 5 C -0.021704 6 C 0.014623 11 C 0.007084 14 C 0.007075 APT charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156305 5 C -0.156313 6 C -0.254887 7 H 0.140914 8 H 0.128596 9 H 0.134607 10 H 0.134608 11 C -0.243537 12 H 0.128375 13 H 0.122245 14 C -0.243539 15 H 0.122246 16 H 0.128368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 4 C -0.021698 5 C -0.021704 6 C 0.014623 11 C 0.007084 14 C 0.007075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4525 Y= 0.0017 Z= 0.2495 Tot= 0.5167 N-N= 1.465308914073D+02 E-N=-2.511308747629D+02 KE=-2.116453111883D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.189 0.055 41.015 -2.546 0.005 21.043 This type of calculation cannot be archived. SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 2 minutes 5.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 10:23:11 2017.