Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-462.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 487. 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: EM64M-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %chk=OJA_Chair_TS_IRC_4.chk --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=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=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=4,18=10,22=1,42=50,44=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; ------------ Chair TS IRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41255 -0.00109 -0.27767 H -1.8044 -0.00119 -1.27962 C -0.97608 -1.20699 0.25655 H -1.29897 -2.12683 -0.19886 H -0.82192 -1.27884 1.31725 C -0.97808 1.20533 0.25697 H -0.82366 1.27705 1.31763 H -1.30262 2.12474 -0.19811 C 1.41254 0.00126 0.27767 H 1.80434 0.00176 1.27964 C 0.97597 1.20693 -0.25696 H 1.29896 2.12696 0.19798 H 0.82142 1.27831 -1.31763 C 0.97819 -1.2054 -0.25658 H 0.82429 -1.27762 -1.31728 H 1.30257 -2.12461 0.19905 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 = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412547 -0.001093 -0.277666 2 1 0 -1.804399 -0.001186 -1.279619 3 6 0 -0.976078 -1.206988 0.256554 4 1 0 -1.298967 -2.126829 -0.198855 5 1 0 -0.821915 -1.278845 1.317250 6 6 0 -0.978080 1.205328 0.256975 7 1 0 -0.823656 1.277052 1.317629 8 1 0 -1.302618 2.124742 -0.198110 9 6 0 1.412538 0.001264 0.277668 10 1 0 1.804339 0.001762 1.279641 11 6 0 0.975975 1.206929 -0.256964 12 1 0 1.298963 2.126960 0.197984 13 1 0 0.821420 1.278313 -1.317629 14 6 0 0.978189 -1.205397 -0.256577 15 1 0 0.824287 -1.277619 -1.317281 16 1 0 1.302567 -2.124606 0.199048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389273 2.121297 0.000000 4 H 2.130227 2.437595 1.075993 0.000000 5 H 2.127264 3.056373 1.074247 1.801453 0.000000 6 C 1.389264 2.121226 2.412317 3.378465 2.705492 7 H 2.127302 3.056378 2.705470 3.756601 2.555897 8 H 2.130162 2.437420 3.378428 4.251573 3.756567 9 C 2.879151 3.574050 2.676903 3.479672 2.777083 10 H 3.574013 4.424117 3.199767 4.043187 2.922085 11 C 2.676712 3.199350 3.146618 4.036419 3.448134 12 H 3.479532 4.042669 4.036639 5.000144 4.165379 13 H 2.776511 2.921213 3.447575 4.164455 4.022709 14 C 2.677016 3.199927 2.020511 2.457195 2.392217 15 H 2.777363 2.922445 2.392333 2.545632 3.106563 16 H 3.479714 4.043341 2.457143 2.631788 2.545410 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075987 1.801513 0.000000 9 C 2.676800 2.776638 3.479597 0.000000 10 H 3.199418 2.921330 4.042768 1.075852 0.000000 11 C 2.020512 2.392265 2.457200 1.389261 2.121266 12 H 2.457196 2.545871 2.631562 2.130219 2.437591 13 H 2.392259 3.106583 2.545840 2.127263 3.056390 14 C 3.146796 3.447800 4.036747 1.389283 2.121255 15 H 3.448454 4.023035 4.165612 2.127308 3.056357 16 H 4.036480 4.164532 5.000168 2.130164 2.437396 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074241 1.801480 0.000000 14 C 2.412327 3.378480 2.705407 0.000000 15 H 2.705598 3.756661 2.555933 1.074241 0.000000 16 H 3.378422 4.251567 3.756550 1.075993 1.801498 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907641 4.0334846 2.4715901 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7578133413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322455 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20675 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12131 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61264 1.62739 1.67682 Alpha virt. eigenvalues -- 1.77717 1.95837 2.00055 2.28241 2.30807 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303715 0.407686 0.438446 -0.044472 -0.049739 0.438458 2 H 0.407686 0.468727 -0.042367 -0.002378 0.002274 -0.042381 3 C 0.438446 -0.042367 5.373081 0.387642 0.397084 -0.112857 4 H -0.044472 -0.002378 0.387642 0.471765 -0.024082 0.003385 5 H -0.049739 0.002274 0.397084 -0.024082 0.474413 0.000553 6 C 0.438458 -0.042381 -0.112857 0.003385 0.000553 5.373138 7 H -0.049729 0.002274 0.000556 -0.000042 0.001855 0.397083 8 H -0.044483 -0.002377 0.003386 -0.000062 -0.000042 0.387645 9 C -0.052636 0.000010 -0.055790 0.001083 -0.006385 -0.055802 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000214 11 C -0.055814 0.000215 -0.018454 0.000187 0.000460 0.093308 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 13 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021003 14 C -0.055771 0.000218 0.093333 -0.010549 -0.021003 -0.018448 15 H -0.006381 0.000397 -0.020994 -0.000564 0.000959 0.000460 16 H 0.001083 -0.000016 -0.010551 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049729 -0.044483 -0.052636 0.000010 -0.055814 0.001083 2 H 0.002274 -0.002377 0.000010 0.000004 0.000215 -0.000016 3 C 0.000556 0.003386 -0.055790 0.000219 -0.018454 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001855 -0.000042 -0.006385 0.000397 0.000460 -0.000011 6 C 0.397083 0.387645 -0.055802 0.000214 0.093308 -0.010550 7 H 0.474379 -0.024071 -0.006390 0.000398 -0.021002 -0.000562 8 H -0.024071 0.471743 0.001083 -0.000016 -0.010548 -0.000292 9 C -0.006390 0.001083 5.303722 0.407687 0.438459 -0.044471 10 H 0.000398 -0.000016 0.407687 0.468732 -0.042375 -0.002377 11 C -0.021002 -0.010548 0.438459 -0.042375 5.373144 0.387643 12 H -0.000562 -0.000292 -0.044471 -0.002377 0.387643 0.471739 13 H 0.000959 -0.000562 -0.049738 0.002274 0.397083 -0.024075 14 C 0.000461 0.000187 0.438446 -0.042376 -0.112857 0.003385 15 H -0.000005 -0.000011 -0.049729 0.002274 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002379 0.003386 -0.000062 13 14 15 16 1 C -0.006391 -0.055771 -0.006381 0.001083 2 H 0.000398 0.000218 0.000397 -0.000016 3 C 0.000461 0.093333 -0.020994 -0.010551 4 H -0.000011 -0.010549 -0.000564 -0.000292 5 H -0.000005 -0.021003 0.000959 -0.000563 6 C -0.021003 -0.018448 0.000460 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049738 0.438446 -0.049729 -0.044486 10 H 0.002274 -0.042376 0.002274 -0.002379 11 C 0.397083 -0.112857 0.000553 0.003386 12 H -0.024075 0.003385 -0.000042 -0.000062 13 H 0.474400 0.000556 0.001855 -0.000042 14 C 0.000556 5.373079 0.397080 0.387642 15 H 0.001855 0.397080 0.474385 -0.024077 16 H -0.000042 0.387642 -0.024077 0.471775 Mulliken charges: 1 1 C -0.225065 2 H 0.207332 3 C -0.433381 4 H 0.218404 5 H 0.223834 6 C -0.433391 7 H 0.223846 8 H 0.218421 9 C -0.225064 10 H 0.207330 11 C -0.433389 12 H 0.218421 13 H 0.223838 14 C -0.433382 15 H 0.223839 16 H 0.218405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 3 C 0.008858 6 C 0.008877 9 C -0.017734 11 C 0.008871 14 C 0.008861 APT charges: 1 1 C -0.373743 2 H 0.467479 3 C -0.980322 4 H 0.531919 5 H 0.401498 6 C -0.980186 7 H 0.401420 8 H 0.531939 9 C -0.373722 10 H 0.467467 11 C -0.980225 12 H 0.531967 13 H 0.401398 14 C -0.980302 15 H 0.401549 16 H 0.531865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093736 3 C -0.046906 6 C -0.046828 9 C 0.093745 11 C -0.046859 14 C -0.046888 Electronic spatial extent (au): = 569.8961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6418 ZZ= -36.8767 XY= -0.0077 XZ= 2.0257 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3227 ZZ= 2.0879 XY= -0.0077 XZ= 2.0257 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0024 ZZZ= -0.0001 XYY= -0.0002 XXY= 0.0016 XXZ= -0.0005 XZZ= 0.0003 YZZ= -0.0014 YYZ= 0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6658 YYYY= -308.2099 ZZZZ= -86.4972 XXXY= -0.0523 XXXZ= 13.2389 YYYX= -0.0138 YYYZ= 0.0090 ZZZX= 2.6552 ZZZY= 0.0031 XXYY= -111.4843 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0038 YYXZ= 4.0257 ZZXY= -0.0034 N-N= 2.317578133413D+02 E-N=-1.001856336806D+03 KE= 2.312266242079D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.870 -0.007 69.192 7.399 0.007 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016675 -0.000000983 -0.000005994 2 1 -0.000000070 -0.000005164 0.000002024 3 6 0.000010475 -0.000008591 0.000022527 4 1 -0.000003954 0.000006812 -0.000006638 5 1 0.000000773 0.000000636 -0.000002566 6 6 0.000006267 -0.000010625 -0.000006664 7 1 -0.000008141 0.000003749 0.000002750 8 1 0.000000982 0.000003891 0.000001667 9 6 -0.000019017 -0.000005444 0.000003618 10 1 0.000000174 0.000004550 -0.000001616 11 6 0.000004439 0.000001513 -0.000011050 12 1 -0.000000505 -0.000003597 0.000006753 13 1 0.000007291 0.000004064 -0.000000289 14 6 -0.000013650 0.000008870 -0.000000205 15 1 -0.000007290 0.000000327 0.000001690 16 1 0.000005553 -0.000000008 -0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022527 RMS 0.000007278 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 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412542 -0.008039 -0.277667 2 1 0 -1.804388 -0.004071 -1.279624 3 6 0 -0.998857 -1.203526 0.259772 4 1 0 -1.298872 -2.127946 -0.201027 5 1 0 -0.811377 -1.276443 1.314447 6 6 0 -0.955307 1.208829 0.253752 7 1 0 -0.834187 1.279431 1.320438 8 1 0 -1.302713 2.123624 -0.195935 9 6 0 1.412544 -0.005682 0.277671 10 1 0 1.804327 -0.001123 1.279649 11 6 0 0.953197 1.210392 -0.253739 12 1 0 1.299067 2.125842 0.195807 13 1 0 0.831942 1.280710 -1.320435 14 6 0 1.000964 -1.201896 -0.259793 15 1 0 0.813741 -1.275233 -1.314479 16 1 0 1.302479 -2.125723 0.201216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.374469 2.111235 0.000000 4 H 2.124335 2.435111 1.075592 0.000000 5 H 2.122516 3.055193 1.073687 1.805373 0.000000 6 C 1.404364 2.131503 2.412755 3.385105 2.705988 7 H 2.132139 3.057611 2.705033 3.760454 2.555983 8 H 2.136055 2.439906 3.371931 4.251575 3.752748 9 C 2.879152 3.574048 2.692583 3.476338 2.763252 10 H 3.574007 4.424105 3.216172 4.042972 2.910251 11 C 2.661178 3.183023 3.146619 4.027294 3.428889 12 H 3.482879 4.042877 4.045891 5.000148 4.157027 13 H 2.790331 2.933012 3.467032 4.172814 4.022703 14 C 2.692698 3.216339 2.066213 2.479973 2.401743 15 H 2.763529 2.910613 2.401858 2.535750 3.090674 16 H 3.476385 4.043132 2.479924 2.632267 2.535537 6 7 8 9 10 6 C 0.000000 7 H 1.075860 0.000000 8 H 1.076920 1.797655 0.000000 9 C 2.661264 2.790462 3.482939 0.000000 10 H 3.183085 2.933127 4.042968 1.075860 0.000000 11 C 1.974826 2.382759 2.434432 1.404362 2.131542 12 H 2.434434 2.555773 2.631107 2.136112 2.440078 13 H 2.382749 3.122531 2.555730 2.132099 3.057624 14 C 3.146796 3.467260 4.045996 1.374479 2.111192 15 H 3.429205 4.023029 4.157252 2.122561 3.055179 16 H 4.027356 4.172898 5.000170 2.124272 2.434912 11 12 13 14 15 11 C 0.000000 12 H 1.076924 0.000000 13 H 1.075866 1.797622 0.000000 14 C 2.412769 3.371984 2.704970 0.000000 15 H 2.706095 3.752841 2.556014 1.073682 0.000000 16 H 3.385063 4.251570 3.760401 1.075592 1.805418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906747 4.0326512 2.4712615 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566870109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 -0.000019 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620548011 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-12 4.29D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040418 -0.003557270 -0.000359544 2 1 -0.000049458 -0.000138706 0.000016640 3 6 -0.012543291 0.001207687 0.002214819 4 1 -0.000063018 0.000096824 -0.000017467 5 1 0.000493379 0.000161050 -0.000499953 6 6 0.012687271 0.002339247 -0.001553186 7 1 -0.000407412 0.000070542 -0.000249629 8 1 0.000005453 -0.000189651 0.000167796 9 6 0.000043307 -0.003561882 0.000356948 10 1 0.000049447 -0.000128942 -0.000016114 11 6 -0.012679906 0.002330455 0.001535680 12 1 -0.000004381 -0.000197230 -0.000159563 13 1 0.000406167 0.000071522 0.000251957 14 6 0.012538519 0.001246284 -0.002192064 15 1 -0.000500376 0.000160039 0.000499074 16 1 0.000064718 0.000090030 0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.012687271 RMS 0.003796928 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 = 0.000006101 at pt 1 Maximum DWI gradient std dev = 0.024455075 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412483 -0.014568 -0.278111 2 1 0 -1.805964 -0.006803 -1.279365 3 6 0 -1.021639 -1.200880 0.263165 4 1 0 -1.301346 -2.128802 -0.202140 5 1 0 -0.800036 -1.273790 1.310319 6 6 0 -0.932364 1.212712 0.250367 7 1 0 -0.842214 1.281438 1.321426 8 1 0 -1.303146 2.122266 -0.193344 9 6 0 1.412494 -0.012203 0.278113 10 1 0 1.805923 -0.003762 1.279383 11 6 0 0.930267 1.214249 -0.250371 12 1 0 1.299524 2.124443 0.193300 13 1 0 0.839983 1.282788 -1.321432 14 6 0 1.023725 -1.199195 -0.263164 15 1 0 0.802285 -1.272524 -1.310327 16 1 0 1.304986 -2.126619 0.202195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361276 2.102471 0.000000 4 H 2.118515 2.432680 1.075074 0.000000 5 H 2.117508 3.053459 1.072826 1.808284 0.000000 6 C 1.419866 2.142538 2.415276 3.392141 2.706234 7 H 2.136202 3.058185 2.704443 3.763216 2.555601 8 H 2.141309 2.442377 3.366147 4.251078 3.747976 9 C 2.879216 3.575505 2.708908 3.474991 2.748153 10 H 3.575477 4.426389 3.234331 4.045470 2.899129 11 C 2.645607 3.168084 3.147460 4.019753 3.408818 12 H 3.486055 4.044132 4.055915 5.001099 4.147755 13 H 2.800938 2.943781 3.484995 4.180556 4.018939 14 C 2.708998 3.234439 2.111999 2.504765 2.409879 15 H 2.748293 2.899305 2.409918 2.527163 3.071680 16 H 3.475067 4.045571 2.504774 2.637510 2.527127 6 7 8 9 10 6 C 0.000000 7 H 1.077042 0.000000 8 H 1.077798 1.792757 0.000000 9 C 2.645666 2.801021 3.486106 0.000000 10 H 3.168106 2.943830 4.044160 1.075825 0.000000 11 C 1.928765 2.369969 2.411614 1.419867 2.142538 12 H 2.411604 2.563273 2.631233 2.141310 2.442391 13 H 2.369953 3.132808 2.563261 2.136191 3.058183 14 C 3.147585 3.485139 4.056021 1.361276 2.102462 15 H 3.408983 4.019107 4.147902 2.117524 3.053464 16 H 4.019849 4.180670 5.001183 2.118508 2.432652 11 12 13 14 15 11 C 0.000000 12 H 1.077797 0.000000 13 H 1.077042 1.792755 0.000000 14 C 2.415286 3.366154 2.704427 0.000000 15 H 2.706275 3.748003 2.555614 1.072829 0.000000 16 H 3.392142 4.251075 3.763206 1.075074 1.808289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883636 4.0304289 2.4694898 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7423652694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= -0.000001 -0.000009 -0.000001 Rot= 1.000000 -0.000002 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623969146 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.63D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000754 -0.005631876 -0.000695738 2 1 -0.000161703 -0.000214760 0.000034381 3 6 -0.022689695 0.001846565 0.003947450 4 1 -0.000351450 0.000018718 0.000004186 5 1 0.000829366 0.000255170 -0.000674242 6 6 0.022896986 0.003835226 -0.003356045 7 1 -0.000530442 0.000134919 -0.000225893 8 1 0.000088372 -0.000252626 0.000246629 9 6 0.000010122 -0.005627899 0.000696545 10 1 0.000162768 -0.000213702 -0.000034893 11 6 -0.022897527 0.003801580 0.003353215 12 1 -0.000087274 -0.000252713 -0.000246062 13 1 0.000531181 0.000136971 0.000225641 14 6 0.022679008 0.001890263 -0.003946634 15 1 -0.000831155 0.000255492 0.000676670 16 1 0.000352196 0.000018672 -0.000005208 ------------------------------------------------------------------- Cartesian Forces: Max 0.022897527 RMS 0.006824713 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 = 0.000017074 at pt 18 Maximum DWI gradient std dev = 0.017223501 at pt 24 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62862 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412410 -0.020151 -0.278799 2 1 0 -1.808431 -0.008973 -1.278966 3 6 0 -1.044584 -1.198973 0.266860 4 1 0 -1.307194 -2.129642 -0.202032 5 1 0 -0.789773 -1.271188 1.305738 6 6 0 -0.909277 1.216404 0.246702 7 1 0 -0.847491 1.283110 1.321126 8 1 0 -1.301993 2.120726 -0.191031 9 6 0 1.412431 -0.017783 0.278801 10 1 0 1.808401 -0.005921 1.278981 11 6 0 0.907179 1.217906 -0.246709 12 1 0 1.298381 2.122901 0.190991 13 1 0 0.845266 1.284478 -1.321133 14 6 0 1.046661 -1.197245 -0.266857 15 1 0 0.792003 -1.269926 -1.305740 16 1 0 1.310840 -2.127449 0.202076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350060 2.095028 0.000000 4 H 2.113508 2.430692 1.074694 0.000000 5 H 2.112706 3.051483 1.072106 1.810535 0.000000 6 C 1.434699 2.153530 2.419248 3.399370 2.706280 7 H 2.139481 3.058326 2.703896 3.765396 2.554996 8 H 2.145518 2.444524 3.361000 4.250385 3.742695 9 C 2.879349 3.577803 2.726220 3.476709 2.734105 10 H 3.577780 4.429964 3.253811 4.050990 2.890005 11 C 2.629507 3.153621 3.148720 4.013916 3.389001 12 H 3.487372 4.044495 4.065721 5.002759 4.137981 13 H 2.808135 2.952440 3.501540 4.188279 4.013133 14 C 2.726302 3.253907 2.158277 2.532626 2.418887 15 H 2.734225 2.890152 2.418916 2.522679 3.053168 16 H 3.476786 4.051084 2.532644 2.649039 2.522663 6 7 8 9 10 6 C 0.000000 7 H 1.078264 0.000000 8 H 1.078719 1.787398 0.000000 9 C 2.629558 2.808204 3.487415 0.000000 10 H 3.153642 2.952481 4.044518 1.075776 0.000000 11 C 1.882278 2.353980 2.387179 1.434701 2.153529 12 H 2.387173 2.566558 2.628287 2.145517 2.444530 13 H 2.353968 3.137987 2.566547 2.139474 3.058326 14 C 3.148831 3.501665 4.065816 1.350060 2.095022 15 H 3.389140 4.013273 4.138105 2.112716 3.051485 16 H 4.014008 4.188386 5.002841 2.113504 2.430673 11 12 13 14 15 11 C 0.000000 12 H 1.078719 0.000000 13 H 1.078264 1.787396 0.000000 14 C 2.419260 3.361005 2.703887 0.000000 15 H 2.706312 3.742713 2.555006 1.072106 0.000000 16 H 3.399375 4.250383 3.765391 1.074694 1.810538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850083 4.0264015 2.4666084 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7200167025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628962012 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104507 -0.006012156 -0.001171388 2 1 -0.000313425 -0.000203882 0.000058691 3 6 -0.029243177 0.001553190 0.005336963 4 1 -0.000880486 -0.000033263 0.000124608 5 1 0.000920141 0.000291901 -0.000776843 6 6 0.029368973 0.004518105 -0.004774732 7 1 -0.000355457 0.000150970 -0.000301393 8 1 0.000288349 -0.000272517 0.000260163 9 6 -0.000094836 -0.006009301 0.001171505 10 1 0.000314249 -0.000202902 -0.000058908 11 6 -0.029371092 0.004473259 0.004772855 12 1 -0.000287302 -0.000272888 -0.000259948 13 1 0.000355804 0.000152323 0.000301281 14 6 0.029234781 0.001607470 -0.005334672 15 1 -0.000922006 0.000291438 0.000777288 16 1 0.000880978 -0.000031746 -0.000125468 ------------------------------------------------------------------- Cartesian Forces: Max 0.029371092 RMS 0.008736742 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 = 0.000017509 at pt 28 Maximum DWI gradient std dev = 0.010882753 at pt 25 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94288 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412253 -0.024626 -0.279743 2 1 0 -1.811879 -0.010372 -1.278384 3 6 0 -1.067714 -1.197835 0.270908 4 1 0 -1.317587 -2.130464 -0.200431 5 1 0 -0.781309 -1.268885 1.301009 6 6 0 -0.886207 1.219748 0.242720 7 1 0 -0.849524 1.284437 1.319580 8 1 0 -1.298732 2.119171 -0.189150 9 6 0 1.412281 -0.022256 0.279745 10 1 0 1.811856 -0.007311 1.278398 11 6 0 0.884107 1.221214 -0.242727 12 1 0 1.295126 2.121342 0.189110 13 1 0 0.847302 1.285814 -1.319589 14 6 0 1.069785 -1.196064 -0.270904 15 1 0 0.783523 -1.267630 -1.301009 16 1 0 1.321238 -2.128252 0.200469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341023 2.089057 0.000000 4 H 2.109456 2.429218 1.074428 0.000000 5 H 2.108328 3.049459 1.071533 1.812246 0.000000 6 C 1.448502 2.164214 2.424550 3.406815 2.706339 7 H 2.141995 3.058116 2.703515 3.767103 2.554300 8 H 2.148711 2.446365 3.356717 4.249691 3.737274 9 C 2.879414 3.580938 2.744529 3.482426 2.721929 10 H 3.580919 4.434929 3.274798 4.060557 2.883848 11 C 2.612807 3.139702 3.150432 4.010361 3.370063 12 H 3.486389 4.043665 4.075124 5.005583 4.128140 13 H 2.811427 2.958554 3.516458 4.196453 4.005795 14 C 2.744605 3.274885 2.205100 2.564686 2.429560 15 H 2.722036 2.883977 2.429583 2.523969 3.036314 16 H 3.482502 4.060646 2.564709 2.669105 2.523966 6 7 8 9 10 6 C 0.000000 7 H 1.079425 0.000000 8 H 1.079653 1.781806 0.000000 9 C 2.612851 2.811489 3.486425 0.000000 10 H 3.139720 2.958590 4.043683 1.075728 0.000000 11 C 1.835666 2.334584 2.360928 1.448505 2.164213 12 H 2.360924 2.564742 2.621295 2.148709 2.446369 13 H 2.334572 3.137585 2.564729 2.141990 3.058116 14 C 3.150533 3.516571 4.075210 1.341023 2.089052 15 H 3.370185 4.005918 4.128248 2.108335 3.049461 16 H 4.010449 4.196554 5.005661 2.109453 2.429203 11 12 13 14 15 11 C 0.000000 12 H 1.079653 0.000000 13 H 1.079425 1.781805 0.000000 14 C 2.424563 3.356721 2.703509 0.000000 15 H 2.706367 3.737288 2.554308 1.071534 0.000000 16 H 3.406822 4.249690 3.767100 1.074428 1.812248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807953 4.0202278 2.4625941 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6870437289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634828412 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-12 3.20D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279804 -0.005140976 -0.001597464 2 1 -0.000461512 -0.000113305 0.000087084 3 6 -0.032436563 0.000820968 0.006270352 4 1 -0.001562802 -0.000068931 0.000309435 5 1 0.000772444 0.000258332 -0.000795876 6 6 0.032026261 0.004372186 -0.005693588 7 1 -0.000002507 0.000126454 -0.000400636 8 1 0.000572228 -0.000261945 0.000217908 9 6 -0.000271695 -0.005138915 0.001597569 10 1 0.000462091 -0.000112215 -0.000087258 11 6 -0.032028759 0.004322297 0.005692224 12 1 -0.000571283 -0.000262760 -0.000217805 13 1 0.000002782 0.000127010 0.000400515 14 6 0.032430174 0.000880149 -0.006268636 15 1 -0.000773902 0.000257809 0.000796209 16 1 0.001563239 -0.000066157 -0.000310033 ------------------------------------------------------------------- Cartesian Forces: Max 0.032436563 RMS 0.009580288 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 = 0.000014768 at pt 33 Maximum DWI gradient std dev = 0.007882899 at pt 25 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25711 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411973 -0.027975 -0.280908 2 1 0 -1.816310 -0.010752 -1.277569 3 6 0 -1.091089 -1.197353 0.275292 4 1 0 -1.333461 -2.131220 -0.197145 5 1 0 -0.775230 -1.267161 1.296377 6 6 0 -0.863485 1.222604 0.238484 7 1 0 -0.848250 1.285359 1.317008 8 1 0 -1.293122 2.117731 -0.187791 9 6 0 1.412006 -0.025604 0.280910 10 1 0 1.816290 -0.007682 1.277581 11 6 0 0.861384 1.224035 -0.238492 12 1 0 1.289523 2.119894 0.187753 13 1 0 0.846029 1.286738 -1.317017 14 6 0 1.093156 -1.195540 -0.275286 15 1 0 0.777434 -1.265911 -1.296376 16 1 0 1.337115 -2.128980 0.197179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334080 2.084549 0.000000 4 H 2.106375 2.428342 1.074266 0.000000 5 H 2.104484 3.047558 1.071100 1.813512 0.000000 6 C 1.461012 2.174271 2.430915 3.414496 2.706633 7 H 2.143820 3.057592 2.703331 3.768434 2.553648 8 H 2.151012 2.447811 3.353363 4.249152 3.732086 9 C 2.879323 3.584843 2.763786 3.492812 2.712312 10 H 3.584826 4.441236 3.297386 4.074943 2.881426 11 C 2.595665 3.126407 3.152657 4.009587 3.352669 12 H 3.482968 4.041413 4.084006 5.010005 4.118786 13 H 2.810795 2.961940 3.529672 4.205559 3.997589 14 C 2.763858 3.297467 2.252570 2.601936 2.442565 15 H 2.712408 2.881542 2.442585 2.532379 3.022108 16 H 3.492888 4.075028 2.601962 2.699531 2.532384 6 7 8 9 10 6 C 0.000000 7 H 1.080455 0.000000 8 H 1.080532 1.776281 0.000000 9 C 2.595705 2.810850 3.482999 0.000000 10 H 3.126423 2.961972 4.041428 1.075695 0.000000 11 C 1.789603 2.312182 2.333057 1.461014 2.174270 12 H 2.333055 2.557682 2.609807 2.151009 2.447812 13 H 2.312172 3.131880 2.557669 2.143815 3.057592 14 C 3.152749 3.529776 4.084084 1.334080 2.084545 15 H 3.352777 3.997699 4.118882 2.104489 3.047559 16 H 4.009671 4.205656 5.010080 2.106373 2.428329 11 12 13 14 15 11 C 0.000000 12 H 1.080532 0.000000 13 H 1.080456 1.776279 0.000000 14 C 2.430929 3.353366 2.703327 0.000000 15 H 2.706658 3.732096 2.553654 1.071101 0.000000 16 H 3.414504 4.249150 3.768432 1.074267 1.813515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762026 4.0111859 2.4573734 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6413115501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640980450 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 2.99D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482627 -0.003722644 -0.001858016 2 1 -0.000579951 0.000024183 0.000119538 3 6 -0.033106844 0.000123225 0.006700210 4 1 -0.002273239 -0.000074058 0.000509767 5 1 0.000470105 0.000166483 -0.000741384 6 6 0.031427908 0.003621371 -0.006019283 7 1 0.000371239 0.000077555 -0.000467054 8 1 0.000842052 -0.000223743 0.000149678 9 6 -0.000476890 -0.003721346 0.001858121 10 1 0.000580227 0.000025392 -0.000119682 11 6 -0.031429732 0.003571873 0.006018194 12 1 -0.000841275 -0.000225008 -0.000149609 13 1 -0.000370941 0.000077352 0.000466954 14 6 0.033102305 0.000183122 -0.006698871 15 1 -0.000471173 0.000166273 0.000741627 16 1 0.002273582 -0.000070028 -0.000510190 ------------------------------------------------------------------- Cartesian Forces: Max 0.033106844 RMS 0.009580832 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= -0.0033199762 Current lowest Hessian eigenvalue = 0.0004363878 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006454343 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57132 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411561 -0.030284 -0.282234 2 1 0 -1.821705 -0.009917 -1.276448 3 6 0 -1.114861 -1.197334 0.279963 4 1 0 -1.355570 -2.131744 -0.192087 5 1 0 -0.771997 -1.266291 1.292037 6 6 0 -0.841595 1.224855 0.234142 7 1 0 -0.844036 1.285801 1.313739 8 1 0 -1.285352 2.116491 -0.186930 9 6 0 1.411597 -0.027912 0.282237 10 1 0 1.821686 -0.006836 1.276459 11 6 0 0.839492 1.226252 -0.234152 12 1 0 1.281758 2.118642 0.186892 13 1 0 0.841819 1.287176 -1.313749 14 6 0 1.116925 -1.195478 -0.279957 15 1 0 0.774193 -1.265041 -1.292034 16 1 0 1.359226 -2.129465 0.192117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328948 2.081347 0.000000 4 H 2.104138 2.428018 1.074195 0.000000 5 H 2.101211 3.045895 1.070796 1.814439 0.000000 6 C 1.472032 2.183383 2.437985 3.422367 2.707359 7 H 2.145062 3.056761 2.703331 3.769455 2.553201 8 H 2.152592 2.448741 3.350894 4.248818 3.727478 9 C 2.879037 3.589438 2.783980 3.508320 2.705802 10 H 3.589423 4.448780 3.321686 4.094730 2.883342 11 C 2.578455 3.113915 3.155563 4.012007 3.337502 12 H 3.477345 4.037773 4.092449 5.016463 4.110599 13 H 2.806678 2.962802 3.541371 4.216119 3.989325 14 C 2.784048 3.321761 2.300953 2.645287 2.458496 15 H 2.705890 2.883447 2.458513 2.548911 3.011333 16 H 3.508394 4.094813 2.645316 2.741849 2.548922 6 7 8 9 10 6 C 0.000000 7 H 1.081318 0.000000 8 H 1.081313 1.771105 0.000000 9 C 2.578490 2.806728 3.477372 0.000000 10 H 3.113929 2.962832 4.037785 1.075683 0.000000 11 C 1.745095 2.287745 2.304283 1.472035 2.183381 12 H 2.304282 2.546058 2.594187 2.152589 2.448741 13 H 2.287736 3.121827 2.546044 2.145059 3.056761 14 C 3.155648 3.541466 4.092521 1.328949 2.081343 15 H 3.337599 3.989425 4.110686 2.101215 3.045896 16 H 4.012087 4.216212 5.016534 2.104136 2.428008 11 12 13 14 15 11 C 0.000000 12 H 1.081313 0.000000 13 H 1.081318 1.771103 0.000000 14 C 2.438000 3.350897 2.703328 0.000000 15 H 2.707382 3.727487 2.553206 1.070796 0.000000 16 H 3.422377 4.248816 3.769454 1.074195 1.814441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718851 3.9980962 2.4507561 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5780968791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646988195 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 6.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619052 -0.002296788 -0.001914259 2 1 -0.000656544 0.000172343 0.000153925 3 6 -0.032125285 -0.000282397 0.006664362 4 1 -0.002897035 -0.000035688 0.000683264 5 1 0.000106034 0.000040715 -0.000640159 6 6 0.028298423 0.002550520 -0.005720535 7 1 0.000643094 0.000015893 -0.000473077 8 1 0.001007024 -0.000173654 0.000087788 9 6 -0.000615599 -0.002296054 0.001914371 10 1 0.000656512 0.000173628 -0.000154043 11 6 -0.028299009 0.002505682 0.005719624 12 1 -0.001006430 -0.000175204 -0.000087723 13 1 -0.000642727 0.000015141 0.000472997 14 6 0.032121988 -0.000224554 -0.006663317 15 1 -0.000106708 0.000040988 0.000640344 16 1 0.002897209 -0.000030571 -0.000683560 ------------------------------------------------------------------- Cartesian Forces: Max 0.032125285 RMS 0.008984026 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 = 0.000008716 at pt 33 Maximum DWI gradient std dev = 0.005515882 at pt 71 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88550 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411078 -0.031691 -0.283650 2 1 0 -1.828045 -0.007739 -1.274952 3 6 0 -1.139287 -1.197550 0.284864 4 1 0 -1.384508 -2.131749 -0.185271 5 1 0 -0.771973 -1.266514 1.288122 6 6 0 -0.821185 1.226406 0.229933 7 1 0 -0.837642 1.285658 1.310187 8 1 0 -1.276055 2.115459 -0.186405 9 6 0 1.411116 -0.029319 0.283653 10 1 0 1.828024 -0.004646 1.274962 11 6 0 0.819083 1.227770 -0.229942 12 1 0 1.272466 2.117596 0.186368 13 1 0 0.835428 1.287025 -1.310198 14 6 0 1.141349 -1.195651 -0.284857 15 1 0 0.774165 -1.265260 -1.288118 16 1 0 1.388165 -2.129419 0.185299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325257 2.079198 0.000000 4 H 2.102529 2.428075 1.074192 0.000000 5 H 2.098502 3.044528 1.070608 1.815136 0.000000 6 C 1.481401 2.191246 2.445356 3.430296 2.708659 7 H 2.145823 3.055604 2.703442 3.770163 2.553112 8 H 2.153588 2.448999 3.349154 4.248593 3.723717 9 C 2.878649 3.594702 2.805232 3.529252 2.702867 10 H 3.594689 4.457456 3.347873 4.120341 2.890064 11 C 2.561785 3.102549 3.159496 4.017982 3.325271 12 H 3.470124 4.033072 4.100786 5.025392 4.104363 13 H 2.799928 2.961713 3.552019 4.228664 3.981905 14 C 2.805296 3.347943 2.350720 2.695580 2.477920 15 H 2.702949 2.890161 2.477934 2.574285 3.004590 16 H 3.529325 4.120421 2.695609 2.797328 2.574300 6 7 8 9 10 6 C 0.000000 7 H 1.082003 0.000000 8 H 1.081971 1.766512 0.000000 9 C 2.561816 2.799973 3.470147 0.000000 10 H 3.102561 2.961740 4.033083 1.075693 0.000000 11 C 1.703516 2.262760 2.275850 1.481403 2.191244 12 H 2.275850 2.531332 2.575641 2.153586 2.448999 13 H 2.262751 3.108951 2.531319 2.145819 3.055604 14 C 3.159573 3.552106 4.100852 1.325258 2.079195 15 H 3.325360 3.981996 4.104442 2.098505 3.044528 16 H 4.018057 4.228752 5.025458 2.102528 2.428066 11 12 13 14 15 11 C 0.000000 12 H 1.081971 0.000000 13 H 1.082003 1.766511 0.000000 14 C 2.445371 3.349156 2.703441 0.000000 15 H 2.708681 3.723725 2.553116 1.070609 0.000000 16 H 3.430306 4.248591 3.770163 1.074192 1.815138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685587 3.9792126 2.4423598 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4859620498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652562880 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 6.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-12 3.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573305 -0.001140106 -0.001785797 2 1 -0.000689371 0.000301430 0.000184726 3 6 -0.030163819 -0.000358809 0.006255686 4 1 -0.003349676 0.000050462 0.000802644 5 1 -0.000250356 -0.000091882 -0.000518702 6 6 0.023391347 0.001407236 -0.004856489 7 1 0.000754224 -0.000051210 -0.000416971 8 1 0.001017197 -0.000128594 0.000054545 9 6 -0.000571618 -0.001139559 0.001785916 10 1 0.000689072 0.000302731 -0.000184821 11 6 -0.023390546 0.001370101 0.004855707 12 1 -0.001016762 -0.000130176 -0.000054477 13 1 -0.000753774 -0.000052216 0.000416907 14 6 0.030161125 -0.000304672 -0.006254869 15 1 0.000250049 -0.000091095 0.000518841 16 1 0.003349603 0.000056359 -0.000802848 ------------------------------------------------------------------- Cartesian Forces: Max 0.030163819 RMS 0.008013228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005026470 at pt 36 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19964 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410696 -0.032351 -0.285077 2 1 0 -1.835309 -0.004173 -1.273040 3 6 0 -1.164675 -1.197782 0.289930 4 1 0 -1.420615 -2.130846 -0.176834 5 1 0 -0.775504 -1.268014 1.284729 6 6 0 -0.803089 1.227186 0.226171 7 1 0 -0.830113 1.284779 1.306818 8 1 0 -1.266270 2.114566 -0.185924 9 6 0 1.410736 -0.029978 0.285080 10 1 0 1.835285 -0.001066 1.273050 11 6 0 0.800988 1.228522 -0.226181 12 1 0 1.262684 2.116688 0.185887 13 1 0 0.827904 1.286136 -1.306830 14 6 0 1.166734 -1.195837 -0.289921 15 1 0 0.777694 -1.266752 -1.284724 16 1 0 1.424270 -2.128453 0.176861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322644 2.077818 0.000000 4 H 2.101308 2.428246 1.074235 0.000000 5 H 2.096335 3.043463 1.070520 1.815713 0.000000 6 C 1.488958 2.197580 2.452607 3.438042 2.710596 7 H 2.146168 3.054093 2.703535 3.770465 2.553473 8 H 2.154053 2.448404 3.347896 4.248227 3.720957 9 C 2.878465 3.600724 2.827813 3.555778 2.704011 10 H 3.600712 4.467197 3.376154 4.151989 2.901984 11 C 2.546530 3.092817 3.164989 4.027817 3.316756 12 H 3.462244 4.027913 4.109575 5.037182 4.100959 13 H 2.791723 2.959518 3.562283 4.243642 3.976277 14 C 2.827874 3.376219 2.402436 2.753435 2.501404 15 H 2.704087 2.902073 2.501417 2.608954 3.002418 16 H 3.555849 4.152064 2.753465 2.866789 2.608971 6 7 8 9 10 6 C 0.000000 7 H 1.082518 0.000000 8 H 1.082498 1.762685 0.000000 9 C 2.546557 2.791763 3.462264 0.000000 10 H 3.092827 2.959541 4.027921 1.075715 0.000000 11 C 1.666640 2.239139 2.249500 1.488960 2.197579 12 H 2.249501 2.515623 2.556140 2.154051 2.448403 13 H 2.239131 3.095186 2.515610 2.146165 3.054093 14 C 3.165059 3.562363 4.109634 1.322645 2.077815 15 H 3.316837 3.976360 4.101031 2.096338 3.043463 16 H 4.027887 4.243725 5.037244 2.101307 2.428238 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.082518 1.762684 0.000000 14 C 2.452621 3.347898 2.703534 0.000000 15 H 2.710617 3.720964 2.553477 1.070520 0.000000 16 H 3.438052 4.248224 3.770465 1.074236 1.815715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669100 3.9522977 2.4315979 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3440987324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657539288 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249179 -0.000339246 -0.001521925 2 1 -0.000683155 0.000391843 0.000204545 3 6 -0.027678458 -0.000199867 0.005584431 4 1 -0.003578691 0.000175932 0.000855700 5 1 -0.000557275 -0.000207283 -0.000395574 6 6 0.017565985 0.000380325 -0.003600910 7 1 0.000709821 -0.000118124 -0.000315073 8 1 0.000876617 -0.000098109 0.000057794 9 6 -0.000248633 -0.000338360 0.001522046 10 1 0.000682658 0.000393104 -0.000204618 11 6 -0.017563956 0.000352513 0.003600234 12 1 -0.000876297 -0.000099471 -0.000057724 13 1 -0.000709293 -0.000119106 0.000315024 14 6 0.027675910 -0.000150326 -0.005583791 15 1 0.000557275 -0.000206035 0.000395676 16 1 0.003578313 0.000182211 -0.000855836 ------------------------------------------------------------------- Cartesian Forces: Max 0.027678458 RMS 0.006884464 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 = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004927387 at pt 36 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51367 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410737 -0.032419 -0.286424 2 1 0 -1.843431 0.000704 -1.270751 3 6 0 -1.191209 -1.197845 0.295055 4 1 0 -1.463578 -2.128617 -0.167113 5 1 0 -0.782903 -1.270867 1.281948 6 6 0 -0.788213 1.227167 0.223207 7 1 0 -0.822624 1.282985 1.304100 8 1 0 -1.257281 2.113697 -0.185094 9 6 0 1.410777 -0.030045 0.286427 10 1 0 1.843400 0.003825 1.270760 11 6 0 0.786114 1.228479 -0.223218 12 1 0 1.253698 2.115804 0.185058 13 1 0 0.820422 1.284331 -1.304112 14 6 0 1.193265 -1.195852 -0.295046 15 1 0 0.785094 -1.269588 -1.281942 16 1 0 1.467228 -2.126149 0.167138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320806 2.076936 0.000000 4 H 2.100256 2.428233 1.074300 0.000000 5 H 2.094688 3.042676 1.070515 1.816268 0.000000 6 C 1.494596 2.202182 2.459319 3.445251 2.713141 7 H 2.146143 3.052236 2.703431 3.770188 2.554256 8 H 2.153980 2.446827 3.346822 4.247365 3.719209 9 C 2.879081 3.607717 2.852045 3.587704 2.709785 10 H 3.607706 4.477947 3.406590 4.189378 2.919320 11 C 2.533775 3.085331 3.172611 4.041579 3.312713 12 H 3.454906 4.023088 4.119459 5.052002 4.101274 13 H 2.783450 2.957182 3.572841 4.261178 3.973335 14 C 2.852101 3.406651 2.456408 2.818729 2.529383 15 H 2.709856 2.919402 2.529395 2.652791 3.005353 16 H 3.587772 4.189449 2.818758 2.949805 2.652809 6 7 8 9 10 6 C 0.000000 7 H 1.082880 0.000000 8 H 1.082899 1.759747 0.000000 9 C 2.533799 2.783485 3.454923 0.000000 10 H 3.085339 2.957202 4.023095 1.075742 0.000000 11 C 1.636399 2.218943 2.227224 1.494598 2.202181 12 H 2.227225 2.501391 2.538116 2.153977 2.446825 13 H 2.218936 3.082592 2.501379 2.146140 3.052236 14 C 3.172675 3.572914 4.119512 1.320807 2.076933 15 H 3.312787 3.973411 4.101340 2.094690 3.042676 16 H 4.041644 4.261255 5.052060 2.100255 2.428225 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759746 0.000000 14 C 2.459332 3.346823 2.703431 0.000000 15 H 2.713160 3.719215 2.554260 1.070515 0.000000 16 H 3.445261 4.247362 3.770187 1.074301 1.816270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5675041 3.9152302 2.4178395 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1255726513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661871399 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375233 0.000127364 -0.001183528 2 1 -0.000647535 0.000435255 0.000207212 3 6 -0.024978279 0.000056463 0.004762098 4 1 -0.003566883 0.000317369 0.000842731 5 1 -0.000792742 -0.000287362 -0.000281771 6 6 0.011864718 -0.000406048 -0.002240200 7 1 0.000565757 -0.000178269 -0.000196186 8 1 0.000643304 -0.000082276 0.000090996 9 6 0.000375187 0.000129137 0.001183645 10 1 0.000646924 0.000436432 -0.000207262 11 6 -0.011861818 -0.000424648 0.002239622 12 1 -0.000643057 -0.000083260 -0.000090931 13 1 -0.000565171 -0.000179049 0.000196148 14 6 0.024975674 0.000101047 -0.004761597 15 1 0.000792964 -0.000285756 0.000281840 16 1 0.003566189 0.000323602 -0.000842817 ------------------------------------------------------------------- Cartesian Forces: Max 0.024978279 RMS 0.005808795 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 = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005025721 at pt 36 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 2.82759 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411639 -0.032052 -0.287594 2 1 0 -1.852241 0.006632 -1.268230 3 6 0 -1.218748 -1.197619 0.300072 4 1 0 -1.511891 -2.124793 -0.156718 5 1 0 -0.794276 -1.274935 1.279859 6 6 0 -0.777107 1.226392 0.221286 7 1 0 -0.816137 1.280151 1.302368 8 1 0 -1.250180 2.112754 -0.183525 9 6 0 1.411679 -0.029675 0.287597 10 1 0 1.852201 0.009769 1.268239 11 6 0 0.775012 1.227687 -0.221298 12 1 0 1.246600 2.114850 0.183490 13 1 0 0.813944 1.281489 -1.302381 14 6 0 1.220802 -1.195577 -0.300063 15 1 0 0.796470 -1.273634 -1.279852 16 1 0 1.515532 -2.122240 0.156743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319509 2.076320 0.000000 4 H 2.099224 2.427812 1.074357 0.000000 5 H 2.093515 3.042115 1.070578 1.816861 0.000000 6 C 1.498424 2.205082 2.465174 3.451556 2.716157 7 H 2.145806 3.050138 2.702968 3.769171 2.555279 8 H 2.153391 2.444343 3.345657 4.245705 3.718303 9 C 2.881315 3.615949 2.878089 3.624113 2.720568 10 H 3.615940 4.489608 3.438875 4.231308 2.941843 11 C 2.524437 3.080503 3.182611 4.058721 3.313495 12 H 3.449253 4.019315 4.130857 5.069476 4.105831 13 H 2.776401 2.955497 3.584085 4.280748 3.973618 14 C 2.878140 3.438931 2.512283 2.889913 2.561832 15 H 2.720634 2.941919 2.561844 2.704521 3.013734 16 H 3.624176 4.231375 2.889940 3.043608 2.704538 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083193 1.757697 0.000000 9 C 2.524458 2.776432 3.449268 0.000000 10 H 3.080510 2.955514 4.019320 1.075767 0.000000 11 C 1.613987 2.203648 2.210469 1.498426 2.205081 12 H 2.210469 2.490682 2.523612 2.153388 2.444341 13 H 2.203642 3.072765 2.490672 2.145803 3.050138 14 C 3.182668 3.584151 4.130906 1.319509 2.076318 15 H 3.313562 3.973687 4.105890 2.093517 3.042115 16 H 4.058780 4.280819 5.069529 2.099223 2.427805 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757696 0.000000 14 C 2.465186 3.345657 2.702967 0.000000 15 H 2.716175 3.718308 2.555282 1.070578 0.000000 16 H 3.451565 4.245701 3.769170 1.074357 1.816862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706425 3.8672985 2.4007984 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8108472726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665614056 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195888 0.000346743 -0.000834484 2 1 -0.000595695 0.000436467 0.000191692 3 6 -0.022288348 0.000294814 0.003901384 4 1 -0.003345851 0.000438653 0.000774239 5 1 -0.000947918 -0.000323712 -0.000184557 6 6 0.007280370 -0.000913387 -0.001079913 7 1 0.000401132 -0.000224444 -0.000091808 8 1 0.000406438 -0.000074691 0.000137406 9 6 0.001195618 0.000349767 0.000834593 10 1 0.000595048 0.000437537 -0.000191722 11 6 -0.007277006 -0.000924554 0.001079428 12 1 -0.000406236 -0.000075289 -0.000137353 13 1 -0.000400516 -0.000224979 0.000091778 14 6 0.022285684 0.000334478 -0.003900994 15 1 0.000948268 -0.000321872 0.000184598 16 1 0.003344899 0.000444470 -0.000774288 ------------------------------------------------------------------- Cartesian Forces: Max 0.022288348 RMS 0.004929847 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 = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005250305 at pt 36 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14150 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413787 -0.031395 -0.288513 2 1 0 -1.861509 0.013245 -1.265691 3 6 0 -1.246890 -1.197069 0.304790 4 1 0 -1.563077 -2.119420 -0.146406 5 1 0 -0.809326 -1.279858 1.278482 6 6 0 -0.769488 1.224977 0.220410 7 1 0 -0.810981 1.276290 1.301682 8 1 0 -1.245270 2.111715 -0.180974 9 6 0 1.413826 -0.029013 0.288516 10 1 0 1.861459 0.016398 1.265699 11 6 0 0.767398 1.226260 -0.220423 12 1 0 1.241693 2.113805 0.180940 13 1 0 0.808797 1.277621 -1.301695 14 6 0 1.248940 -1.194977 -0.304780 15 1 0 0.811527 -1.278528 -1.278475 16 1 0 1.566705 -2.116779 0.146430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318582 2.075819 0.000000 4 H 2.098173 2.426957 1.074376 0.000000 5 H 2.092727 3.041712 1.070697 1.817501 0.000000 6 C 1.500865 2.206649 2.470088 3.456780 2.719430 7 H 2.145259 3.047998 2.702094 3.767420 2.556253 8 H 2.152414 2.441298 3.344252 4.243195 3.717906 9 C 2.885891 3.625626 2.905861 3.663456 2.736248 10 H 3.625617 4.502048 3.472418 4.275887 2.968761 11 C 2.518710 3.078172 3.194640 4.078010 3.318645 12 H 3.445845 4.016834 4.143702 5.088623 4.114393 13 H 2.771271 2.954738 3.595933 4.301205 3.976976 14 C 2.905908 3.472469 2.569192 2.964307 2.598150 15 H 2.736309 2.968831 2.598161 2.761779 3.027407 16 H 3.663514 4.275949 2.964332 3.143453 2.761794 6 7 8 9 10 6 C 0.000000 7 H 1.083283 0.000000 8 H 1.083413 1.756363 0.000000 9 C 2.518728 2.771297 3.445858 0.000000 10 H 3.078177 2.954752 4.016838 1.075790 0.000000 11 C 1.598860 2.193304 2.199186 1.500867 2.206648 12 H 2.199187 2.484143 2.513160 2.152411 2.441296 13 H 2.193299 3.066147 2.484134 2.145257 3.047998 14 C 3.194691 3.595991 4.143745 1.318582 2.075817 15 H 3.318705 3.977038 4.114447 2.092728 3.041712 16 H 4.078064 4.301269 5.088670 2.098172 2.426951 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756363 0.000000 14 C 2.470099 3.344251 2.702093 0.000000 15 H 2.719446 3.717910 2.556256 1.070697 0.000000 16 H 3.456788 4.243191 3.767419 1.074376 1.817502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762861 3.8100348 2.3808238 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4025968102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668867073 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002010480 0.000432345 -0.000527076 2 1 -0.000539505 0.000411694 0.000164120 3 6 -0.019757297 0.000465684 0.003099945 4 1 -0.002994806 0.000508873 0.000668888 5 1 -0.001026783 -0.000321412 -0.000109368 6 6 0.004243716 -0.001195947 -0.000276466 7 1 0.000275506 -0.000253089 -0.000019505 8 1 0.000234418 -0.000068395 0.000180208 9 6 0.002010148 0.000436631 0.000527173 10 1 0.000538871 0.000412653 -0.000164132 11 6 -0.004240200 -0.001202200 0.000276065 12 1 -0.000234249 -0.000068713 -0.000180167 13 1 -0.000274887 -0.000253440 0.000019480 14 6 0.019754658 0.000500732 -0.003099645 15 1 0.001027178 -0.000319463 0.000109387 16 1 0.002993710 0.000514047 -0.000668907 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757297 RMS 0.004260875 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005698612 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45554 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417348 -0.030536 -0.289156 2 1 0 -1.871045 0.020263 -1.263302 3 6 0 -1.275268 -1.196221 0.309078 4 1 0 -1.614819 -2.112812 -0.136795 5 1 0 -0.827481 -1.285207 1.277742 6 6 0 -0.764408 1.223037 0.220390 7 1 0 -0.806826 1.271505 1.301873 8 1 0 -1.242027 2.110632 -0.177382 9 6 0 1.417386 -0.028147 0.289160 10 1 0 1.870984 0.023433 1.263310 11 6 0 0.762323 1.224313 -0.220402 12 1 0 1.238452 2.112718 0.177348 13 1 0 0.804654 1.272831 -1.301887 14 6 0 1.277314 -1.194079 -0.309067 15 1 0 0.829688 -1.283843 -1.277735 16 1 0 1.618432 -2.110081 0.136819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317912 2.075370 0.000000 4 H 2.097161 2.425835 1.074354 0.000000 5 H 2.092203 3.041412 1.070861 1.818171 0.000000 6 C 1.502469 2.207408 2.474197 3.461021 2.722731 7 H 2.144626 3.046029 2.700880 3.765132 2.556910 8 H 2.151240 2.438141 3.342608 4.240059 3.717655 9 C 2.893125 3.636792 2.935162 3.704259 2.756252 10 H 3.636784 4.515148 3.506710 4.321419 2.999078 11 C 2.516016 3.077662 3.207976 4.098072 3.327102 12 H 3.444479 4.015322 4.157549 5.108321 4.126117 13 H 2.767974 2.954620 3.607977 4.321327 3.982702 14 C 2.935205 3.506758 2.626362 3.039437 2.637505 15 H 2.756309 2.999143 2.637516 2.822153 3.045764 16 H 3.704312 4.321476 3.039459 3.244808 2.822165 6 7 8 9 10 6 C 0.000000 7 H 1.083399 0.000000 8 H 1.083590 1.755485 0.000000 9 C 2.516032 2.767996 3.444490 0.000000 10 H 3.077666 2.954630 4.015325 1.075817 0.000000 11 C 1.589090 2.186728 2.191992 1.502470 2.207407 12 H 2.191993 2.480999 2.505716 2.151237 2.438139 13 H 2.186723 3.062096 2.480992 2.144624 3.046029 14 C 3.208021 3.608029 4.157587 1.317913 2.075368 15 H 3.327156 3.982758 4.126166 2.092205 3.041411 16 H 4.098120 4.321384 5.108363 2.097160 2.425830 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083400 1.755485 0.000000 14 C 2.474206 3.342606 2.700878 0.000000 15 H 2.722744 3.717658 2.556911 1.070861 0.000000 16 H 3.461028 4.240054 3.765130 1.074354 1.818172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842183 3.7462961 2.3586920 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9230947912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671718557 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002640224 0.000469941 -0.000285860 2 1 -0.000484179 0.000378439 0.000133692 3 6 -0.017449183 0.000576117 0.002410449 4 1 -0.002601437 0.000524611 0.000549055 5 1 -0.001044662 -0.000295092 -0.000057308 6 6 0.002514227 -0.001345939 0.000209804 7 1 0.000203920 -0.000267041 0.000023203 8 1 0.000139986 -0.000060774 0.000212006 9 6 0.002639850 0.000475189 0.000285944 10 1 0.000483580 0.000379293 -0.000133692 11 6 -0.002510719 -0.001349421 -0.000210131 12 1 -0.000139843 -0.000060939 -0.000211977 13 1 -0.000203315 -0.000267293 -0.000023224 14 6 0.017446639 0.000606973 -0.002410221 15 1 0.001045047 -0.000293137 0.000057312 16 1 0.002600314 0.000529073 -0.000549052 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449183 RMS 0.003736863 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006136426 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76971 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422256 -0.029499 -0.289539 2 1 0 -1.880705 0.027584 -1.261147 3 6 0 -1.303679 -1.195111 0.312881 4 1 0 -1.665685 -2.105326 -0.128242 5 1 0 -0.848143 -1.290661 1.277516 6 6 0 -0.760872 1.220633 0.221023 7 1 0 -0.803093 1.265884 1.302746 8 1 0 -1.239664 2.109565 -0.172757 9 6 0 1.422293 -0.027101 0.289542 10 1 0 1.880633 0.030772 1.261155 11 6 0 0.758793 1.221905 -0.221037 12 1 0 1.236092 2.111648 0.172723 13 1 0 0.800933 1.267206 -1.302761 14 6 0 1.305721 -1.192919 -0.312870 15 1 0 0.850357 -1.289258 -1.277509 16 1 0 1.669280 -2.102508 0.128266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317430 2.074971 0.000000 4 H 2.096266 2.424668 1.074304 0.000000 5 H 2.091840 3.041178 1.071057 1.818849 0.000000 6 C 1.503640 2.207763 2.477680 3.464488 2.725874 7 H 2.144004 3.044369 2.699429 3.762559 2.557066 8 H 2.150017 2.435194 3.340783 4.236601 3.717273 9 C 2.902896 3.649304 2.965758 3.745554 2.779848 10 H 3.649296 4.528761 3.541448 4.366888 3.031941 11 C 2.515488 3.078178 3.221929 4.117908 3.337797 12 H 3.444563 4.014191 4.171899 5.127745 4.140086 13 H 2.765977 2.954585 3.619764 4.340238 3.989982 14 C 2.965796 3.541492 2.683381 3.113812 2.679181 15 H 2.779901 3.032003 2.679193 2.883964 3.068070 16 H 3.745601 4.366939 3.113831 3.344816 2.883972 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754851 0.000000 9 C 2.515501 2.765997 3.444573 0.000000 10 H 3.078180 2.954592 4.014192 1.075851 0.000000 11 C 1.582657 2.182507 2.187260 1.503641 2.207762 12 H 2.187260 2.480029 2.499746 2.150015 2.435193 13 H 2.182504 3.059668 2.480023 2.144003 3.044369 14 C 3.221969 3.619810 4.171932 1.317430 2.074969 15 H 3.337845 3.990033 4.140129 2.091841 3.041177 16 H 4.117950 4.340288 5.127781 2.096266 2.424663 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754850 0.000000 14 C 2.477687 3.340780 2.699427 0.000000 15 H 2.725886 3.717274 2.557066 1.071058 0.000000 16 H 3.464494 4.236596 3.762557 1.074304 1.818849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942692 3.6788232 2.3352137 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3996705984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674229459 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003011144 0.000496307 -0.000110019 2 1 -0.000429371 0.000346474 0.000106360 3 6 -0.015372228 0.000647314 0.001841328 4 1 -0.002224471 0.000504170 0.000432938 5 1 -0.001020956 -0.000259259 -0.000024387 6 6 0.001605209 -0.001427931 0.000498662 7 1 0.000172288 -0.000272475 0.000047420 8 1 0.000098829 -0.000053061 0.000234406 9 6 0.003010704 0.000502086 0.000110090 10 1 0.000428812 0.000347226 -0.000106352 11 6 -0.001601776 -0.001429995 -0.000498927 12 1 -0.000098709 -0.000053165 -0.000234386 13 1 -0.000171703 -0.000272691 -0.000047437 14 6 0.015369814 0.000674409 -0.001841155 15 1 0.001021305 -0.000257369 0.000024383 16 1 0.002223400 0.000507960 -0.000432923 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372228 RMS 0.003299452 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006335156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.08396 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428303 -0.028278 -0.289691 2 1 0 -1.890329 0.035218 -1.259250 3 6 0 -1.332031 -1.193761 0.316191 4 1 0 -1.715035 -2.097227 -0.120906 5 1 0 -0.870832 -1.296042 1.277682 6 6 0 -0.758182 1.217786 0.222202 7 1 0 -0.799279 1.259435 1.304193 8 1 0 -1.237601 2.108542 -0.167065 9 6 0 1.428338 -0.025868 0.289695 10 1 0 1.890245 0.038423 1.259258 11 6 0 0.756110 1.219054 -0.222215 12 1 0 1.234031 2.110623 0.167032 13 1 0 0.797133 1.260751 -1.304207 14 6 0 1.334068 -1.191519 -0.316180 15 1 0 0.873054 -1.294597 -1.277675 16 1 0 1.718612 -2.094324 0.120930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317085 2.074633 0.000000 4 H 2.095532 2.423608 1.074242 0.000000 5 H 2.091568 3.040995 1.071275 1.819512 0.000000 6 C 1.504583 2.207922 2.480664 3.467362 2.728747 7 H 2.143441 3.043079 2.697803 3.759879 2.556616 8 H 2.148815 2.432611 3.338812 4.233033 3.716586 9 C 2.914806 3.662856 2.997385 3.786808 2.806358 10 H 3.662847 4.542646 3.576411 4.411791 3.066706 11 C 2.516356 3.079050 3.236030 4.136972 3.349976 12 H 3.445507 4.012881 4.186392 5.146446 4.155642 13 H 2.764670 2.954049 3.630931 4.357431 3.998181 14 C 2.997419 3.576451 2.740069 3.186764 2.722665 15 H 2.806407 3.066763 2.722677 2.946274 3.093701 16 H 3.786849 4.411837 3.186779 3.442154 2.946277 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083890 1.754340 0.000000 9 C 2.516367 2.764686 3.445515 0.000000 10 H 3.079050 2.954053 4.012881 1.075892 0.000000 11 C 1.578160 2.179630 2.183830 1.504584 2.207921 12 H 2.183831 2.480324 2.494111 2.148813 2.432610 13 H 2.179627 3.058150 2.480319 2.143440 3.043080 14 C 3.236065 3.630971 4.186421 1.317085 2.074631 15 H 3.350019 3.998227 4.155680 2.091569 3.040995 16 H 4.137008 4.357475 5.146477 2.095531 2.423605 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754340 0.000000 14 C 2.480670 3.338809 2.697801 0.000000 15 H 2.728756 3.716586 2.556614 1.071276 0.000000 16 H 3.467367 4.233028 3.759877 1.074242 1.819513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063573 3.6096598 2.3110437 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8551332083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676443217 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003138163 0.000517094 0.000012997 2 1 -0.000373393 0.000318035 0.000083550 3 6 -0.013514650 0.000692179 0.001380363 4 1 -0.001889402 0.000467077 0.000330052 5 1 -0.000972797 -0.000222968 -0.000004701 6 6 0.001129639 -0.001466914 0.000687596 7 1 0.000162451 -0.000274384 0.000062090 8 1 0.000083259 -0.000046930 0.000251757 9 6 0.003137642 0.000522996 -0.000012940 10 1 0.000372872 0.000318685 -0.000083539 11 6 -0.001126319 -0.001468274 -0.000687809 12 1 -0.000083157 -0.000047016 -0.000251743 13 1 -0.000161887 -0.000274597 -0.000062104 14 6 0.013512383 0.000715920 -0.001380233 15 1 0.000973102 -0.000221183 0.000004692 16 1 0.001888421 0.000470278 -0.000330031 ------------------------------------------------------------------- Cartesian Forces: Max 0.013514650 RMS 0.002917979 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006344449 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39825 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435221 -0.026860 -0.289644 2 1 0 -1.899704 0.043199 -1.257627 3 6 0 -1.360277 -1.192185 0.319019 4 1 0 -1.762682 -2.088670 -0.114851 5 1 0 -0.895221 -1.301284 1.278154 6 6 0 -0.755930 1.214507 0.223901 7 1 0 -0.795038 1.252096 1.306187 8 1 0 -1.235549 2.107563 -0.160200 9 6 0 1.435255 -0.024438 0.289647 10 1 0 1.899606 0.046420 1.257635 11 6 0 0.753865 1.215772 -0.223915 12 1 0 1.231982 2.109642 0.160168 13 1 0 0.792906 1.253407 -1.306202 14 6 0 1.362309 -1.189893 -0.319007 15 1 0 0.897450 -1.299795 -1.278147 16 1 0 1.766239 -2.085686 0.114875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316840 2.074359 0.000000 4 H 2.094956 2.422722 1.074178 0.000000 5 H 2.091350 3.040856 1.071504 1.820145 0.000000 6 C 1.505376 2.207964 2.483233 3.469766 2.731310 7 H 2.142951 3.042180 2.696016 3.757179 2.555498 8 H 2.147647 2.430441 3.336697 4.229456 3.715498 9 C 2.928347 3.677034 3.029768 3.827724 2.835242 10 H 3.677025 4.556459 3.611369 4.455859 3.102867 11 C 2.518045 3.079759 3.250020 4.155025 3.363223 12 H 3.446874 4.010958 4.200845 5.164249 4.172445 13 H 2.763517 2.952476 3.641217 4.372622 4.006883 14 C 3.029799 3.611406 2.796347 3.258074 2.767629 15 H 2.835287 3.102922 2.767643 3.008634 3.122234 16 H 3.827759 4.455901 3.258085 3.536391 3.008633 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084029 1.753901 0.000000 9 C 2.518054 2.763530 3.446881 0.000000 10 H 3.079757 2.952477 4.010956 1.075939 0.000000 11 C 1.574808 2.177529 2.181082 1.505377 2.207963 12 H 2.181083 2.481442 2.488242 2.147645 2.430441 13 H 2.177527 3.057147 2.481438 2.142950 3.042181 14 C 3.250050 3.641252 4.200870 1.316840 2.074358 15 H 3.363261 4.006924 4.172478 2.091351 3.040856 16 H 4.155057 4.372660 5.164275 2.094956 2.422719 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083644 1.753900 0.000000 14 C 2.483238 3.336694 2.696013 0.000000 15 H 2.731318 3.715497 2.555495 1.071504 0.000000 16 H 3.469770 4.229451 3.757177 1.074178 1.820146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204139 3.5401980 2.2866579 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3055098413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678394663 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003076173 0.000528320 0.000097828 2 1 -0.000315648 0.000292142 0.000064532 3 6 -0.011860627 0.000716251 0.001010802 4 1 -0.001601151 0.000425122 0.000242917 5 1 -0.000912718 -0.000190119 0.000006801 6 6 0.000867805 -0.001468874 0.000828369 7 1 0.000162470 -0.000274950 0.000071662 8 1 0.000076543 -0.000042924 0.000266865 9 6 0.003075580 0.000534028 -0.000097785 10 1 0.000315165 0.000292689 -0.000064521 11 6 -0.000864636 -0.001469882 -0.000828537 12 1 -0.000076453 -0.000043007 -0.000266853 13 1 -0.000161924 -0.000275173 -0.000071673 14 6 0.011858514 0.000737012 -0.001010702 15 1 0.000912979 -0.000188460 -0.000006810 16 1 0.001600273 0.000427822 -0.000242895 ------------------------------------------------------------------- Cartesian Forces: Max 0.011860627 RMS 0.002578720 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006289180 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.71255 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442740 -0.025243 -0.289420 2 1 0 -1.908562 0.051542 -1.256304 3 6 0 -1.388393 -1.190394 0.321384 4 1 0 -1.808629 -2.079742 -0.110103 5 1 0 -0.921112 -1.306377 1.278890 6 6 0 -0.753888 1.210818 0.226149 7 1 0 -0.790134 1.243777 1.308753 8 1 0 -1.233421 2.106616 -0.152008 9 6 0 1.442772 -0.022807 0.289423 10 1 0 1.908450 0.054778 1.256313 11 6 0 0.751830 1.212080 -0.226164 12 1 0 1.229855 2.108692 0.151975 13 1 0 0.788019 1.245081 -1.308768 14 6 0 1.390420 -1.188053 -0.321373 15 1 0 0.923348 -1.304841 -1.278883 16 1 0 1.812167 -2.076680 0.110128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316667 2.074146 0.000000 4 H 2.094516 2.422011 1.074114 0.000000 5 H 2.091171 3.040758 1.071737 1.820737 0.000000 6 C 1.506046 2.207909 2.485454 3.471791 2.733586 7 H 2.142536 3.041681 2.694067 3.754499 2.553690 8 H 2.146513 2.428706 3.334425 4.225898 3.713963 9 C 2.943000 3.691374 3.062643 3.868103 2.866103 10 H 3.691365 4.569774 3.646056 4.498884 3.140012 11 C 2.520141 3.079890 3.263778 4.171992 3.377358 12 H 3.448373 4.008089 4.215198 5.181125 4.190381 13 H 2.762079 2.949378 3.650439 4.385639 4.015849 14 C 3.062670 3.646090 2.852182 3.327711 2.813898 15 H 2.866144 3.140063 2.813912 3.070866 3.153448 16 H 3.868133 4.498921 3.327720 3.627489 3.070861 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084163 1.753515 0.000000 9 C 2.520149 2.762090 3.448378 0.000000 10 H 3.079888 2.949377 4.008087 1.075989 0.000000 11 C 1.572188 2.175920 2.178742 1.506047 2.207908 12 H 2.178742 2.483258 2.481963 2.146512 2.428706 13 H 2.175919 3.056466 2.483255 2.142535 3.041682 14 C 3.263804 3.650469 4.215219 1.316667 2.074145 15 H 3.377392 4.015885 4.190410 2.091171 3.040758 16 H 4.172018 4.385671 5.181147 2.094515 2.422009 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083711 1.753515 0.000000 14 C 2.485458 3.334422 2.694064 0.000000 15 H 2.733592 3.713961 2.553686 1.071738 0.000000 16 H 3.471793 4.225894 3.754496 1.074114 1.820737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363300 3.4713789 2.2623923 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7612826613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680113790 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.62D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002885627 0.000526752 0.000157018 2 1 -0.000256990 0.000267482 0.000048445 3 6 -0.010393522 0.000723302 0.000717104 4 1 -0.001356006 0.000383584 0.000170643 5 1 -0.000848733 -0.000161567 0.000013465 6 6 0.000713667 -0.001437548 0.000940876 7 1 0.000166121 -0.000274341 0.000077568 8 1 0.000071808 -0.000040925 0.000280258 9 6 0.002884986 0.000532053 -0.000156991 10 1 0.000256548 0.000267927 -0.000048436 11 6 -0.000710687 -0.001438377 -0.000941005 12 1 -0.000071726 -0.000041008 -0.000280247 13 1 -0.000165592 -0.000274579 -0.000077576 14 6 0.010391569 0.000741424 -0.000717027 15 1 0.000848954 -0.000160040 -0.000013472 16 1 0.001355230 0.000385863 -0.000170623 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393522 RMS 0.002275242 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006258420 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.02686 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450612 -0.023431 -0.289032 2 1 0 -1.916607 0.060233 -1.255320 3 6 0 -1.416363 -1.188399 0.323311 4 1 0 -1.852938 -2.070496 -0.106685 5 1 0 -0.948407 -1.311331 1.279879 6 6 0 -0.751920 1.206751 0.228990 7 1 0 -0.784402 1.234395 1.311925 8 1 0 -1.231221 2.105687 -0.142329 9 6 0 1.450641 -0.020980 0.289035 10 1 0 1.916481 0.063483 1.255329 11 6 0 0.749871 1.208011 -0.229005 12 1 0 1.227657 2.107760 0.142296 13 1 0 0.782304 1.235691 -1.311941 14 6 0 1.418385 -1.186010 -0.323299 15 1 0 0.950650 -1.309746 -1.279872 16 1 0 1.856456 -2.067358 0.106710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 H 2.094180 2.421450 1.074052 0.000000 5 H 2.091023 3.040696 1.071970 1.821282 0.000000 6 C 1.506607 2.207754 2.487393 3.473509 2.735637 7 H 2.142201 3.041594 2.691963 3.751870 2.551205 8 H 2.145413 2.427424 3.331981 4.222357 3.711963 9 C 2.958283 3.705400 3.095764 3.907780 2.898656 10 H 3.705391 4.582133 3.680180 4.540646 3.177782 11 C 2.522336 3.079095 3.277256 4.187862 3.392339 12 H 3.449804 4.004010 4.229453 5.197103 4.209458 13 H 2.760008 2.944322 3.658469 4.396363 4.024948 14 C 3.095788 3.680212 2.907561 3.395702 2.861396 15 H 2.898694 3.177831 2.861411 3.132924 3.187278 16 H 3.907806 4.540680 3.395708 3.715529 3.132915 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753183 0.000000 9 C 2.522342 2.760016 3.449808 0.000000 10 H 3.079091 2.944318 4.004007 1.076041 0.000000 11 C 1.570076 2.174662 2.176708 1.506607 2.207753 12 H 2.176709 2.485795 2.475297 2.145412 2.427425 13 H 2.174661 3.056017 2.485793 2.142200 3.041596 14 C 3.277278 3.658495 4.229471 1.316543 2.073981 15 H 3.392369 4.024981 4.209483 2.091023 3.040696 16 H 4.187884 4.396390 5.197121 2.094180 2.421448 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753183 0.000000 14 C 2.487396 3.331978 2.691960 0.000000 15 H 2.735642 3.711960 2.551199 1.071970 0.000000 16 H 3.473511 4.222353 3.751867 1.074052 1.821282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539595 3.4038578 2.2384890 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2293456358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681627224 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002618282 0.000511851 0.000199530 2 1 -0.000199259 0.000243252 0.000034984 3 6 -0.009096239 0.000717579 0.000486334 4 1 -0.001148141 0.000344466 0.000111488 5 1 -0.000785308 -0.000136831 0.000017098 6 6 0.000617638 -0.001379201 0.001029456 7 1 0.000170199 -0.000271951 0.000079878 8 1 0.000067299 -0.000040745 0.000291100 9 6 0.002617622 0.000516622 -0.000199519 10 1 0.000198859 0.000243598 -0.000034980 11 6 -0.000614878 -0.001379942 -0.001029548 12 1 -0.000067221 -0.000040829 -0.000291089 13 1 -0.000169688 -0.000272202 -0.000079884 14 6 0.009094445 0.000733373 -0.000486273 15 1 0.000785495 -0.000135432 -0.000017102 16 1 0.001147461 0.000346392 -0.000111471 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096239 RMS 0.002003893 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006314482 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34117 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458614 -0.021439 -0.288485 2 1 0 -1.923554 0.069228 -1.254712 3 6 0 -1.444173 -1.186210 0.324825 4 1 0 -1.895673 -2.060966 -0.104607 5 1 0 -0.977060 -1.316154 1.281135 6 6 0 -0.749939 1.202344 0.232462 7 1 0 -0.777726 1.223893 1.315727 8 1 0 -1.228980 2.104758 -0.131039 9 6 0 1.458641 -0.018974 0.288489 10 1 0 1.923413 0.072491 1.254721 11 6 0 0.747898 1.203602 -0.232477 12 1 0 1.225418 2.106829 0.131007 13 1 0 0.775648 1.225179 -1.315742 14 6 0 1.446189 -1.183772 -0.324813 15 1 0 0.979309 -1.314518 -1.281127 16 1 0 1.899171 -2.057755 0.104632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316453 2.073854 0.000000 4 H 2.093920 2.421001 1.073993 0.000000 5 H 2.090906 3.040666 1.072198 1.821778 0.000000 6 C 1.507067 2.207489 2.489112 3.474983 2.737540 7 H 2.141951 3.041928 2.689728 3.749326 2.548091 8 H 2.144349 2.426613 3.329353 4.218819 3.709492 9 C 2.973765 3.718667 3.128911 3.946603 2.932688 10 H 3.718658 4.593084 3.713444 4.580920 3.215863 11 C 2.524392 3.077080 3.290435 4.202644 3.408176 12 H 3.451018 3.998507 4.243629 5.212219 4.229717 13 H 2.757034 2.936943 3.665223 4.404719 4.034120 14 C 3.128932 3.713474 2.962470 3.462080 2.910108 15 H 2.932723 3.215908 2.910122 3.194825 3.223751 16 H 3.946624 4.580950 3.462083 3.800609 3.194814 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.084419 1.752907 0.000000 9 C 2.524397 2.757041 3.451021 0.000000 10 H 3.077075 2.936938 3.998503 1.076097 0.000000 11 C 1.568338 2.173678 2.174953 1.507067 2.207488 12 H 2.174953 2.489121 2.468348 2.144348 2.426615 13 H 2.173677 3.055749 2.489119 2.141950 3.041930 14 C 3.290453 3.665245 4.243643 1.316453 2.073853 15 H 3.408202 4.034149 4.229739 2.090906 3.040666 16 H 4.202662 4.404741 5.212234 2.093920 2.421000 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083835 1.752907 0.000000 14 C 2.489115 3.329349 2.689724 0.000000 15 H 2.737544 3.709489 2.548085 1.072198 0.000000 16 H 3.474985 4.218815 3.749323 1.073993 1.821778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731462 3.3381001 2.2151285 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7144622525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682958877 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-08 3.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314402 0.000484706 0.000230692 2 1 -0.000144690 0.000219117 0.000024322 3 6 -0.007951778 0.000703444 0.000308209 4 1 -0.000972038 0.000308530 0.000063981 5 1 -0.000724465 -0.000115035 0.000018438 6 6 0.000554465 -0.001301424 0.001092431 7 1 0.000172813 -0.000267103 0.000078289 8 1 0.000063105 -0.000042259 0.000298120 9 6 0.002313752 0.000488894 -0.000230697 10 1 0.000144333 0.000219369 -0.000024323 11 6 -0.000551942 -0.001302124 -0.001092492 12 1 -0.000063028 -0.000042342 -0.000298109 13 1 -0.000172322 -0.000267365 -0.000078294 14 6 0.007950133 0.000717190 -0.000308161 15 1 0.000724619 -0.000113758 -0.000018438 16 1 0.000971444 0.000310159 -0.000063969 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951778 RMS 0.001761989 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006525311 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.65548 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466561 -0.019288 -0.287781 2 1 0 -1.929160 0.078462 -1.254506 3 6 0 -1.471804 -1.183832 0.325961 4 1 0 -1.936896 -2.051179 -0.103854 5 1 0 -1.007039 -1.320835 1.282677 6 6 0 -0.747881 1.197633 0.236580 7 1 0 -0.770049 1.212257 1.320148 8 1 0 -1.226726 2.103805 -0.118085 9 6 0 1.466584 -0.016808 0.287784 10 1 0 1.929004 0.081734 1.254515 11 6 0 0.745849 1.198888 -0.236596 12 1 0 1.223166 2.105873 0.118054 13 1 0 0.767992 1.213531 -1.320164 14 6 0 1.473815 -1.181347 -0.325949 15 1 0 1.009296 -1.319147 -1.282670 16 1 0 1.940375 -2.047899 0.103879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073749 0.000000 4 H 2.093711 2.420626 1.073938 0.000000 5 H 2.090819 3.040664 1.072419 1.822225 0.000000 6 C 1.507432 2.207103 2.490669 3.476267 2.739373 7 H 2.141790 3.042675 2.687399 3.746909 2.544430 8 H 2.143325 2.426289 3.326530 4.215263 3.706556 9 C 2.989083 3.730792 3.161887 3.984436 2.968015 10 H 3.730783 4.602241 3.745580 4.619488 3.253974 11 C 2.526129 3.073625 3.303304 4.216359 3.424882 12 H 3.451904 3.991425 4.257728 5.226502 4.251176 13 H 2.752977 2.926998 3.670662 4.410687 4.043332 14 C 3.161906 3.745607 3.016897 3.526881 2.960029 15 H 2.968047 3.254017 2.960044 3.256613 3.262915 16 H 3.984454 4.619515 3.526882 3.882834 3.256599 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084541 1.752691 0.000000 9 C 2.526133 2.752981 3.451906 0.000000 10 H 3.073619 2.926991 3.991420 1.076156 0.000000 11 C 1.566885 2.172919 2.173471 1.507432 2.207102 12 H 2.173471 2.493288 2.461247 2.143324 2.426291 13 H 2.172919 3.055621 2.493287 2.141790 3.042677 14 C 3.303319 3.670681 4.257741 1.316385 2.073749 15 H 3.424905 4.043357 4.251194 2.090819 3.040664 16 H 4.216373 4.410706 5.226514 2.093711 2.420625 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083893 1.752692 0.000000 14 C 2.490670 3.326526 2.687395 0.000000 15 H 2.739375 3.706552 2.544424 1.072419 0.000000 16 H 3.476268 4.215259 3.746906 1.073938 1.822225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937502 3.2744245 2.1924436 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2199925227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684130200 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002003891 0.000446948 0.000253041 2 1 -0.000095435 0.000195015 0.000016784 3 6 -0.006943788 0.000684536 0.000174664 4 1 -0.000822975 0.000276100 0.000027116 5 1 -0.000666728 -0.000095346 0.000017677 6 6 0.000509407 -0.001211297 0.001126534 7 1 0.000172696 -0.000259279 0.000072628 8 1 0.000059676 -0.000045295 0.000300106 9 6 0.002003275 0.000450550 -0.000253060 10 1 0.000095121 0.000195184 -0.000016788 11 6 -0.000507124 -0.001211977 -0.001126568 12 1 -0.000059596 -0.000045378 -0.000300095 13 1 -0.000172229 -0.000259546 -0.000072631 14 6 0.006942281 0.000696487 -0.000174625 15 1 0.000666853 -0.000094183 -0.000017674 16 1 0.000822457 0.000277480 -0.000027107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943788 RMS 0.001547065 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006985661 at pt 36 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.96979 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474308 -0.017007 -0.286919 2 1 0 -1.933263 0.087843 -1.254706 3 6 0 -1.499243 -1.181265 0.326763 4 1 0 -1.976685 -2.041154 -0.104365 5 1 0 -1.038299 -1.325344 1.284525 6 6 0 -0.745707 1.192654 0.241328 7 1 0 -0.761376 1.199524 1.325141 8 1 0 -1.224470 2.102796 -0.103504 9 6 0 1.474329 -0.014514 0.286923 10 1 0 1.933093 0.091122 1.254715 11 6 0 0.743685 1.193906 -0.241343 12 1 0 1.220912 2.104861 0.103473 13 1 0 0.759342 1.200784 -1.325156 14 6 0 1.501248 -1.178732 -0.326750 15 1 0 1.040562 -1.323602 -1.284517 16 1 0 1.980144 -2.037806 0.104391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073656 0.000000 4 H 2.093533 2.420289 1.073887 0.000000 5 H 2.090762 3.040683 1.072630 1.822627 0.000000 6 C 1.507708 2.206584 2.492108 3.477402 2.741202 7 H 2.141718 3.043808 2.685025 3.744657 2.540334 8 H 2.142341 2.426457 3.323505 4.211669 3.703165 9 C 3.003957 3.741494 3.194530 4.021178 3.004461 10 H 3.741485 4.609329 3.776372 4.656186 3.291874 11 C 2.527426 3.068605 3.315857 4.229042 3.442436 12 H 3.452382 3.982692 4.271735 5.239968 4.273784 13 H 2.747753 2.914400 3.674806 4.414334 4.052564 14 C 3.194546 3.776398 3.070836 3.590160 3.011146 15 H 3.004490 3.291914 3.011161 3.318346 3.304791 16 H 4.021193 4.656210 3.590160 3.962334 3.318331 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084657 1.752536 0.000000 9 C 2.527428 2.747756 3.452383 0.000000 10 H 3.068598 2.914391 3.982687 1.076218 0.000000 11 C 1.565651 2.172352 2.172261 1.507708 2.206584 12 H 2.172261 2.498315 2.454127 2.142341 2.426459 13 H 2.172352 3.055595 2.498314 2.141718 3.043810 14 C 3.315870 3.674822 4.271745 1.316329 2.073656 15 H 3.442456 4.052586 4.273800 2.090762 3.040683 16 H 4.229054 4.414349 5.239978 2.093533 2.420288 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752536 0.000000 14 C 2.492109 3.323502 2.685021 0.000000 15 H 2.741203 3.703160 2.540327 1.072631 0.000000 16 H 3.477403 4.211666 3.744654 1.073887 1.822627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156652 3.2130149 2.1705198 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7480758201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685160179 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001707892 0.000400278 0.000267456 2 1 -0.000053225 0.000171022 0.000012541 3 6 -0.006056790 0.000663369 0.000079235 4 1 -0.000696932 0.000247268 0.000000126 5 1 -0.000611832 -0.000077139 0.000014910 6 6 0.000472890 -0.001114508 0.001128960 7 1 0.000169007 -0.000248141 0.000063115 8 1 0.000057286 -0.000049521 0.000296107 9 6 0.001707331 0.000403331 -0.000267485 10 1 0.000052954 0.000171119 -0.000012548 11 6 -0.000470842 -0.001115174 -0.001128972 12 1 -0.000057200 -0.000049605 -0.000296097 13 1 -0.000168567 -0.000248406 -0.000063117 14 6 0.006055403 0.000673749 -0.000079204 15 1 0.000611929 -0.000076081 -0.000014905 16 1 0.000696479 0.000248439 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056790 RMS 0.001356553 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 = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007807161 at pt 72 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.28410 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481760 -0.014635 -0.285906 2 1 0 -1.935806 0.097260 -1.255292 3 6 0 -1.526481 -1.178500 0.327288 4 1 0 -2.015144 -2.030901 -0.106017 5 1 0 -1.070763 -1.329624 1.286688 6 6 0 -0.743400 1.187439 0.246644 7 1 0 -0.751790 1.185789 1.330610 8 1 0 -1.222204 2.101690 -0.087441 9 6 0 1.481777 -0.012129 0.285910 10 1 0 1.935621 0.100544 1.255300 11 6 0 0.741387 1.188688 -0.246660 12 1 0 1.218647 2.103752 0.087411 13 1 0 0.749779 1.187034 -1.330625 14 6 0 1.528481 -1.175921 -0.327275 15 1 0 1.073031 -1.327826 -1.286679 16 1 0 2.018584 -2.027488 0.106043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073565 0.000000 4 H 2.093367 2.419959 1.073840 0.000000 5 H 2.090734 3.040717 1.072830 1.822984 0.000000 6 C 1.507903 2.205932 2.493470 3.478422 2.743076 7 H 2.141728 3.045272 2.682660 3.742600 2.535937 8 H 2.141400 2.427106 3.320277 4.208018 3.699336 9 C 3.018201 3.750620 3.226725 4.056785 3.041844 10 H 3.750611 4.614221 3.805695 4.690926 3.329371 11 C 2.528223 3.062012 3.328096 4.240755 3.460772 12 H 3.452410 3.972334 4.285610 5.252635 4.297411 13 H 2.741389 2.899250 3.677743 4.415832 4.061806 14 C 3.226739 3.805718 3.124300 3.652016 3.063424 15 H 3.041870 3.329408 3.063438 3.380104 3.349339 16 H 4.056798 4.690948 3.652015 4.039299 3.380089 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752437 0.000000 9 C 2.528225 2.741391 3.452411 0.000000 10 H 3.062006 2.899241 3.972329 1.076284 0.000000 11 C 1.564590 2.171949 2.171316 1.507902 2.205932 12 H 2.171316 2.504161 2.447107 2.141399 2.427109 13 H 2.171949 3.055631 2.504161 2.141728 3.045274 14 C 3.328107 3.677756 4.285618 1.316279 2.073565 15 H 3.460789 4.061826 4.297424 2.090734 3.040717 16 H 4.240764 4.415844 5.252643 2.093367 2.419958 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752437 0.000000 14 C 2.493470 3.320273 2.682656 0.000000 15 H 2.743077 3.699331 2.535930 1.072830 0.000000 16 H 3.478422 4.208015 3.742597 1.073840 1.822985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388290 3.1539173 2.1493886 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2995381726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000025 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686065256 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.28D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001439977 0.000346377 0.000274114 2 1 -0.000019167 0.000147279 0.000011407 3 6 -0.005276107 0.000641352 0.000016461 4 1 -0.000590409 0.000221905 -0.000017779 5 1 -0.000559179 -0.000060026 0.000010422 6 6 0.000438479 -0.001015231 0.001098493 7 1 0.000161301 -0.000233556 0.000050484 8 1 0.000055880 -0.000054388 0.000285548 9 6 0.001439489 0.000348937 -0.000274150 10 1 0.000018938 0.000147318 -0.000011415 11 6 -0.000436653 -0.001015875 -0.001098490 12 1 -0.000055786 -0.000054474 -0.000285538 13 1 -0.000160892 -0.000233812 -0.000050485 14 6 0.005274824 0.000650360 -0.000016436 15 1 0.000559251 -0.000059068 -0.000010417 16 1 0.000590011 0.000222899 0.000017781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276107 RMS 0.001187675 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009074730 at pt 72 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.59842 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488874 -0.012219 -0.284754 2 1 0 -1.936841 0.106586 -1.256220 3 6 0 -1.553529 -1.175526 0.327613 4 1 0 -2.052419 -2.020425 -0.108618 5 1 0 -1.104327 -1.333596 1.289172 6 6 0 -0.740961 1.182017 0.252427 7 1 0 -0.741446 1.171203 1.336419 8 1 0 -1.219903 2.100440 -0.070155 9 6 0 1.488887 -0.009700 0.284757 10 1 0 1.936641 0.109873 1.256227 11 6 0 0.738958 1.183262 -0.252442 12 1 0 1.216348 2.102498 0.070125 13 1 0 0.739461 1.172431 -1.336434 14 6 0 1.555523 -1.172900 -0.327601 15 1 0 1.106600 -1.331740 -1.289163 16 1 0 2.055839 -2.016949 0.108643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073468 0.000000 4 H 2.093203 2.419613 1.073798 0.000000 5 H 2.090732 3.040761 1.073017 1.823302 0.000000 6 C 1.508023 2.205152 2.494780 3.479354 2.745029 7 H 2.141807 3.046991 2.680355 3.740758 2.531389 8 H 2.140497 2.428210 3.316848 4.204294 3.695096 9 C 3.031734 3.758158 3.258418 4.091284 3.079985 10 H 3.758149 4.616954 3.833518 4.723724 3.366329 11 C 2.528528 3.053965 3.340036 4.251597 3.479777 12 H 3.451984 3.960487 4.299298 5.264530 4.321846 13 H 2.734027 2.881849 3.679642 4.415479 4.071061 14 C 3.258431 3.833540 3.177344 3.712613 3.116821 15 H 3.080009 3.366363 3.116834 3.442001 3.396470 16 H 4.091295 4.723743 3.712611 4.114000 3.441986 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084871 1.752385 0.000000 9 C 2.528528 2.734028 3.451984 0.000000 10 H 3.053958 2.881840 3.960482 1.076353 0.000000 11 C 1.563667 2.171686 2.170617 1.508023 2.205151 12 H 2.170617 2.510731 2.440287 2.140496 2.428213 13 H 2.171686 3.055688 2.510731 2.141806 3.046993 14 C 3.340045 3.679653 4.299305 1.316229 2.073468 15 H 3.479792 4.071078 4.321858 2.090732 3.040761 16 H 4.251605 4.415489 5.264537 2.093203 2.419613 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084046 1.752385 0.000000 14 C 2.494780 3.316845 2.680351 0.000000 15 H 2.745029 3.695091 2.531383 1.073017 0.000000 16 H 3.479354 4.204292 3.740755 1.073798 1.823302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632278 3.0970412 2.1290226 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8737684388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686859300 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207101 0.000286849 0.000273095 2 1 0.000006434 0.000123936 0.000012756 3 6 -0.004587824 0.000619121 -0.000018589 4 1 -0.000500230 0.000199632 -0.000027635 5 1 -0.000508240 -0.000043794 0.000004812 6 6 0.000401967 -0.000916330 0.001036252 7 1 0.000149567 -0.000215632 0.000035941 8 1 0.000055098 -0.000059139 0.000268342 9 6 0.001206698 0.000288985 -0.000273133 10 1 -0.000006624 0.000123933 -0.000012764 11 6 -0.000400347 -0.000916940 -0.001036239 12 1 -0.000054997 -0.000059225 -0.000268333 13 1 -0.000149194 -0.000215871 -0.000035942 14 6 0.004586628 0.000626929 0.000018609 15 1 0.000508287 -0.000042929 -0.000004807 16 1 0.000499878 0.000200476 0.000027635 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587824 RMS 0.001037536 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010812876 at pt 72 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91274 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495652 -0.009811 -0.283484 2 1 0 -1.936511 0.115675 -1.257436 3 6 0 -1.580421 -1.172320 0.327834 4 1 0 -2.088696 -2.009722 -0.111911 5 1 0 -1.138877 -1.337154 1.291991 6 6 0 -0.738414 1.176410 0.258535 7 1 0 -0.730573 1.155967 1.342401 8 1 0 -1.217532 2.098997 -0.052001 9 6 0 1.495661 -0.007280 0.283486 10 1 0 1.936297 0.118961 1.257442 11 6 0 0.736421 1.177651 -0.258550 12 1 0 1.213980 2.101051 0.051972 13 1 0 0.728614 1.157179 -1.342416 14 6 0 1.582408 -1.169649 -0.327821 15 1 0 1.141154 -1.335239 -1.291981 16 1 0 2.092098 -2.006185 0.111937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073357 0.000000 4 H 2.093032 2.419236 1.073761 0.000000 5 H 2.090753 3.040808 1.073188 1.823581 0.000000 6 C 1.508082 2.204260 2.496058 3.480220 2.747072 7 H 2.141935 3.048877 2.678154 3.739133 2.526838 8 H 2.139628 2.429726 3.313227 4.200487 3.690479 9 C 3.044571 3.764222 3.289615 4.124771 3.118724 10 H 3.764214 4.617711 3.859907 4.754681 3.402669 11 C 2.528406 3.044689 3.351711 4.261706 3.499309 12 H 3.451141 3.947386 4.312741 5.275698 4.346819 13 H 2.725906 2.862663 3.680753 4.413688 4.080358 14 C 3.289626 3.859926 3.230074 3.772181 3.171315 15 H 3.118745 3.402700 3.171327 3.504201 3.446079 16 H 4.124780 4.754698 3.772179 4.186784 3.504187 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084967 1.752368 0.000000 9 C 2.528406 2.725906 3.451141 0.000000 10 H 3.044682 2.862655 3.947382 1.076423 0.000000 11 C 1.562856 2.171540 2.170132 1.508082 2.204259 12 H 2.170132 2.517872 2.433735 2.139627 2.429729 13 H 2.171540 3.055728 2.517872 2.141935 3.048878 14 C 3.351719 3.680762 4.312747 1.316177 2.073357 15 H 3.499322 4.080373 4.346830 2.090753 3.040808 16 H 4.261713 4.413697 5.275703 2.093032 2.419236 11 12 13 14 15 11 C 0.000000 12 H 1.084967 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496059 3.313225 2.678151 0.000000 15 H 2.747072 3.690475 2.526832 1.073188 0.000000 16 H 3.480220 4.200485 3.739131 1.073761 1.823581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888947 3.0421744 2.1093390 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4687527704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687553775 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010477 0.000223289 0.000264631 2 1 0.000023996 0.000101139 0.000015675 3 6 -0.003978867 0.000596860 -0.000030623 4 1 -0.000423644 0.000179884 -0.000030723 5 1 -0.000458608 -0.000028359 -0.000001138 6 6 0.000361213 -0.000819622 0.000945829 7 1 0.000134227 -0.000194800 0.000021002 8 1 0.000054345 -0.000062958 0.000244990 9 6 0.001010168 0.000225072 -0.000264668 10 1 -0.000024147 0.000101106 -0.000015681 11 6 -0.000359782 -0.000820183 -0.000945810 12 1 -0.000054238 -0.000063045 -0.000244982 13 1 -0.000133892 -0.000195016 -0.000021002 14 6 0.003977745 0.000603615 0.000030638 15 1 0.000458632 -0.000027582 0.000001142 16 1 0.000423330 0.000180600 0.000030721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978867 RMS 0.000903333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012975853 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22708 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502132 -0.007476 -0.282127 2 1 0 -1.935011 0.124357 -1.258895 3 6 0 -1.607214 -1.168854 0.328065 4 1 0 -2.124192 -1.998790 -0.115589 5 1 0 -1.174310 -1.340164 1.295180 6 6 0 -0.735803 1.170639 0.264799 7 1 0 -0.719453 1.140322 1.348374 8 1 0 -1.215060 2.097313 -0.033418 9 6 0 1.502139 -0.004934 0.282129 10 1 0 1.934784 0.127641 1.258900 11 6 0 0.733819 1.171876 -0.264814 12 1 0 1.211510 2.099363 0.033389 13 1 0 0.717521 1.141516 -1.348389 14 6 0 1.609195 -1.166137 -0.328052 15 1 0 1.176591 -1.338189 -1.295170 16 1 0 2.127575 -1.995192 0.115614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073231 0.000000 4 H 2.092851 2.418820 1.073727 0.000000 5 H 2.090795 3.040853 1.073343 1.823825 0.000000 6 C 1.508092 2.203281 2.497316 3.481034 2.749201 7 H 2.142092 3.050838 2.676087 3.737714 2.522407 8 H 2.138785 2.431600 3.309426 4.196586 3.685523 9 C 3.056802 3.769015 3.320376 4.157394 3.157925 10 H 3.769007 4.616776 3.884984 4.783955 3.438348 11 C 2.527974 3.034493 3.363177 4.271255 3.519216 12 H 3.449953 3.933350 4.325885 5.286205 4.372025 13 H 2.717344 2.842279 3.681399 4.410970 4.089770 14 C 3.320386 3.885002 3.282648 3.831009 3.226928 15 H 3.157944 3.438375 3.226939 3.566928 3.498092 16 H 4.157402 4.783970 3.831007 4.258050 3.566915 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 2.527974 2.717344 3.449953 0.000000 10 H 3.034488 2.842271 3.933346 1.076494 0.000000 11 C 1.562139 2.171491 2.169817 1.508092 2.203281 12 H 2.169817 2.525384 2.427490 2.138785 2.431602 13 H 2.171491 3.055720 2.525385 2.142092 3.050840 14 C 3.363184 3.681407 4.325890 1.316121 2.073231 15 H 3.519228 4.089783 4.372034 2.090795 3.040853 16 H 4.271261 4.410977 5.286210 2.092851 2.418820 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497316 3.309423 2.676085 0.000000 15 H 2.749201 3.685519 2.522402 1.073343 0.000000 16 H 3.481034 4.196584 3.737712 1.073727 1.823825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8159028 2.9890187 2.0902132 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0813573899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688158137 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847015 0.000157192 0.000249342 2 1 0.000034689 0.000079008 0.000019142 3 6 -0.003437347 0.000574643 -0.000024313 4 1 -0.000358150 0.000161996 -0.000028573 5 1 -0.000410270 -0.000013669 -0.000006616 6 6 0.000315733 -0.000726211 0.000833251 7 1 0.000116116 -0.000171774 0.000007210 8 1 0.000052974 -0.000065080 0.000216587 9 6 0.000846807 0.000158684 -0.000249375 10 1 -0.000034804 0.000078956 -0.000019147 11 6 -0.000314476 -0.000726709 -0.000833230 12 1 -0.000052864 -0.000065165 -0.000216580 13 1 -0.000115822 -0.000171962 -0.000007210 14 6 0.003436289 0.000580467 0.000024324 15 1 0.000410271 -0.000012977 0.000006618 16 1 0.000357869 0.000162602 0.000028571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437347 RMS 0.000782631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015488689 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54142 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508370 -0.005285 -0.280729 2 1 0 -1.932538 0.132430 -1.260578 3 6 0 -1.633981 -1.165091 0.328447 4 1 0 -2.159122 -1.987631 -0.119304 5 1 0 -1.210557 -1.342452 1.298818 6 6 0 -0.733184 1.164723 0.271030 7 1 0 -0.708411 1.124532 1.354152 8 1 0 -1.212464 2.095347 -0.014892 9 6 0 1.508373 -0.002732 0.280731 10 1 0 1.932299 0.135711 1.260582 11 6 0 0.731211 1.165956 -0.271045 12 1 0 1.208918 2.097392 0.014864 13 1 0 0.706506 1.125707 -1.354167 14 6 0 1.635955 -1.162329 -0.328434 15 1 0 1.212840 -1.340415 -1.298807 16 1 0 2.162485 -1.983973 0.119329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073089 0.000000 4 H 2.092661 2.418368 1.073697 0.000000 5 H 2.090855 3.040895 1.073482 1.824035 0.000000 6 C 1.508068 2.202249 2.498553 3.481809 2.751392 7 H 2.142255 3.052797 2.674159 3.736468 2.518178 8 H 2.137962 2.433779 3.305452 4.192585 3.680257 9 C 3.068547 3.772767 3.350783 4.189316 3.197488 10 H 3.772760 4.614458 3.908876 4.811693 3.473322 11 C 2.527375 3.023725 3.374509 4.280440 3.539356 12 H 3.448519 3.918747 4.338688 5.296141 4.397150 13 H 2.708706 2.821331 3.681960 4.407900 4.099423 14 C 3.350792 3.908892 3.335264 3.889404 3.283752 15 H 3.197505 3.473347 3.283761 3.630460 3.552536 16 H 4.189323 4.811707 3.889403 4.328192 3.630449 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 2.527375 2.708706 3.448519 0.000000 10 H 3.023720 2.821324 3.918743 1.076563 0.000000 11 C 1.561506 2.171519 2.169621 1.508068 2.202249 12 H 2.169621 2.533042 2.421566 2.137962 2.433781 13 H 2.171519 3.055648 2.533042 2.142255 3.052798 14 C 3.374515 3.681967 4.338692 1.316064 2.073089 15 H 3.539367 4.099434 4.397158 2.090855 3.040895 16 H 4.280444 4.407906 5.296145 2.092661 2.418368 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498553 3.305450 2.674157 0.000000 15 H 2.751392 3.680254 2.518174 1.073482 0.000000 16 H 3.481809 4.192583 3.736466 1.073697 1.824035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443502 2.9372423 2.0715023 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7078535147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688680384 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 9.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710744 0.000089897 0.000228285 2 1 0.000040230 0.000057616 0.000022337 3 6 -0.002953009 0.000552676 -0.000004351 4 1 -0.000301632 0.000145291 -0.000022847 5 1 -0.000363594 0.000000342 -0.000011056 6 6 0.000266542 -0.000636710 0.000706308 7 1 0.000096380 -0.000147489 -0.000004113 8 1 0.000050414 -0.000064945 0.000184721 9 6 0.000710640 0.000091148 -0.000228312 10 1 -0.000040311 0.000057555 -0.000022339 11 6 -0.000265446 -0.000637134 -0.000706288 12 1 -0.000050304 -0.000065027 -0.000184715 13 1 -0.000096129 -0.000147646 0.000004113 14 6 0.002952007 0.000557672 0.000004358 15 1 0.000363574 0.000000953 0.000011056 16 1 0.000301381 0.000145803 0.000022844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953009 RMS 0.000673564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018290934 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.85576 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514406 -0.003325 -0.279347 2 1 0 -1.929217 0.139640 -1.262519 3 6 0 -1.660802 -1.160986 0.329144 4 1 0 -2.193662 -1.976262 -0.122685 5 1 0 -1.247608 -1.343788 1.303047 6 6 0 -0.730630 1.158686 0.277032 7 1 0 -0.697789 1.108879 1.359563 8 1 0 -1.209749 2.093064 0.003054 9 6 0 1.514406 -0.000762 0.279348 10 1 0 1.928967 0.142915 1.262522 11 6 0 0.728667 1.159915 -0.277047 12 1 0 1.206207 2.095106 -0.003083 13 1 0 0.695911 1.110037 -1.359577 14 6 0 1.662768 -1.158178 -0.329130 15 1 0 1.249892 -1.341689 -1.303035 16 1 0 2.197006 -1.972546 0.122709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072936 0.000000 4 H 2.092465 2.417890 1.073669 0.000000 5 H 2.090931 3.040933 1.073608 1.824213 0.000000 6 C 1.508023 2.201200 2.499763 3.482548 2.753607 7 H 2.142402 3.054693 2.672348 3.735343 2.514174 8 H 2.137151 2.436222 3.301306 4.188474 3.674693 9 C 3.079910 3.775659 3.380908 4.220664 3.237345 10 H 3.775654 4.611011 3.931639 4.837952 3.507500 11 C 2.526759 3.012717 3.385795 4.289457 3.559620 12 H 3.446951 3.903961 4.351120 5.305606 4.421897 13 H 2.700365 2.800426 3.682854 4.405085 4.109512 14 C 3.380916 3.931653 3.388133 3.947649 3.341967 15 H 3.237360 3.507522 3.341975 3.695129 3.609596 16 H 4.220670 4.837964 3.947648 4.397521 3.695119 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 H 1.085211 1.752381 0.000000 9 C 2.526759 2.700365 3.446951 0.000000 10 H 3.012712 2.800419 3.903957 1.076631 0.000000 11 C 1.560946 2.171606 2.169489 1.508023 2.201200 12 H 2.169489 2.540599 2.415965 2.137151 2.436224 13 H 2.171606 3.055506 2.540600 2.142402 3.054694 14 C 3.385800 3.682860 4.351124 1.316005 2.072936 15 H 3.559628 4.109522 4.421904 2.090931 3.040933 16 H 4.289461 4.405091 5.305609 2.092466 2.417890 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084173 1.752381 0.000000 14 C 2.499763 3.301304 2.672346 0.000000 15 H 2.753607 3.674690 2.514171 1.073608 0.000000 16 H 3.482548 4.188472 3.735342 1.073669 1.824213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743368 2.8865415 2.0530758 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3446017830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689127671 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594622 0.000022492 0.000203017 2 1 0.000042605 0.000036967 0.000024908 3 6 -0.002517652 0.000531478 0.000024536 4 1 -0.000252422 0.000129154 -0.000015218 5 1 -0.000319282 0.000013775 -0.000014350 6 6 0.000215709 -0.000551454 0.000573654 7 1 0.000076320 -0.000122962 -0.000012060 8 1 0.000046294 -0.000062280 0.000151270 9 6 0.000594623 0.000023540 -0.000203039 10 1 -0.000042653 0.000036901 -0.000024908 11 6 -0.000214762 -0.000551797 -0.000573636 12 1 -0.000046189 -0.000062355 -0.000151265 13 1 -0.000076111 -0.000123086 0.000012060 14 6 0.002516700 0.000535733 -0.000024532 15 1 0.000319241 0.000014311 0.000014347 16 1 0.000252200 0.000129583 0.000015216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517652 RMS 0.000574938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021401028 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.17009 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520242 -0.001703 -0.278053 2 1 0 -1.925038 0.145655 -1.264816 3 6 0 -1.687740 -1.156482 0.330345 4 1 0 -2.227911 -1.964731 -0.125346 5 1 0 -1.285530 -1.343873 1.308092 6 6 0 -0.728217 1.152561 0.282606 7 1 0 -0.687943 1.093666 1.364447 8 1 0 -1.206953 2.090443 0.019884 9 6 0 1.520240 0.000871 0.278054 10 1 0 1.924780 0.148924 1.264818 11 6 0 0.726265 1.153787 -0.282621 12 1 0 1.203415 2.092479 -0.019911 13 1 0 0.686090 1.094809 -1.364461 14 6 0 1.689698 -1.153629 -0.330331 15 1 0 1.287812 -1.341710 -1.308079 16 1 0 2.231235 -1.960957 0.125371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072778 0.000000 4 H 2.092271 2.417406 1.073642 0.000000 5 H 2.091020 3.040973 1.073721 1.824361 0.000000 6 C 1.507968 2.200172 2.500929 3.483249 2.755794 7 H 2.142513 3.056494 2.670605 3.734272 2.510356 8 H 2.136349 2.438913 3.296978 4.184242 3.668812 9 C 3.090921 3.777744 3.410768 4.251466 3.277447 10 H 3.777739 4.606534 3.953179 4.862606 3.540678 11 C 2.526256 3.001740 3.397129 4.298493 3.579942 12 H 3.445366 3.889361 4.363165 5.314704 4.446005 13 H 2.692679 2.780074 3.684528 4.403135 4.120315 14 C 3.410775 3.953191 3.441452 4.005942 3.401853 15 H 3.277460 3.540697 3.401860 3.761292 3.669665 16 H 4.251471 4.862617 4.005941 4.466190 3.761284 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085280 1.752366 0.000000 9 C 2.526256 2.692679 3.445366 0.000000 10 H 3.001736 2.780069 3.889358 1.076696 0.000000 11 C 1.560448 2.171734 2.169370 1.507968 2.200172 12 H 2.169370 2.547805 2.410698 2.136349 2.438915 13 H 2.171735 3.055308 2.547805 2.142513 3.056495 14 C 3.397134 3.684533 4.363169 1.315948 2.072778 15 H 3.579950 4.120323 4.446011 2.091020 3.040973 16 H 4.298497 4.403139 5.314707 2.092271 2.417406 11 12 13 14 15 11 C 0.000000 12 H 1.085280 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500929 3.296976 2.670604 0.000000 15 H 2.755795 3.668809 2.510353 1.073721 0.000000 16 H 3.483249 4.184241 3.734271 1.073642 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059349 2.8367020 2.0348459 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9887701970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689506853 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492318 -0.000044354 0.000175647 2 1 0.000043719 0.000016999 0.000027155 3 6 -0.002125394 0.000511960 0.000057713 4 1 -0.000209360 0.000113134 -0.000007220 5 1 -0.000278260 0.000026824 -0.000017095 6 6 0.000165934 -0.000470728 0.000443628 7 1 0.000057210 -0.000099150 -0.000016216 8 1 0.000040499 -0.000057079 0.000118115 9 6 0.000492424 -0.000043484 -0.000175663 10 1 -0.000043736 0.000016931 -0.000027153 11 6 -0.000165127 -0.000470992 -0.000443613 12 1 -0.000040402 -0.000057145 -0.000118111 13 1 -0.000057041 -0.000099243 0.000016216 14 6 0.002124486 0.000515547 -0.000057712 15 1 0.000278200 0.000027290 0.000017091 16 1 0.000209165 0.000113490 0.000007217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125394 RMS 0.000486229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025022271 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.48440 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525815 -0.000549 -0.276930 2 1 0 -1.919807 0.150046 -1.267639 3 6 0 -1.714830 -1.151516 0.332269 4 1 0 -2.261850 -1.953126 -0.126904 5 1 0 -1.324468 -1.342323 1.314264 6 6 0 -0.726028 1.146401 0.287557 7 1 0 -0.679228 1.079227 1.368668 8 1 0 -1.204157 2.087468 0.035040 9 6 0 1.525811 0.002035 0.276931 10 1 0 1.919543 0.153307 1.267641 11 6 0 0.724086 1.147623 -0.287572 12 1 0 1.200624 2.089500 -0.035067 13 1 0 0.677400 1.080355 -1.368682 14 6 0 1.716779 -1.148617 -0.332255 15 1 0 1.326746 -1.340095 -1.314251 16 1 0 2.265153 -1.949295 0.126928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.092084 2.416941 1.073615 0.000000 5 H 2.091124 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199197 2.502030 3.483905 2.757899 7 H 2.142573 3.058190 2.668860 3.733175 2.506631 8 H 2.135557 2.441870 3.292439 4.179874 3.662561 9 C 3.101482 3.778875 3.440276 4.281602 3.317748 10 H 3.778870 4.600898 3.973179 4.885270 3.572491 11 C 2.525958 2.990964 3.408600 4.307699 3.600317 12 H 3.443875 3.875282 4.374814 5.323532 4.469250 13 H 2.685969 2.760647 3.687444 4.402637 4.132196 14 C 3.440282 3.973189 3.495360 4.064344 3.463774 15 H 3.317758 3.572507 3.463780 3.829311 3.733367 16 H 4.281606 4.885279 4.064343 4.534115 3.829303 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752331 0.000000 9 C 2.525958 2.685969 3.443875 0.000000 10 H 2.990960 2.760642 3.875279 1.076760 0.000000 11 C 1.560002 2.171888 2.169219 1.507912 2.199197 12 H 2.169219 2.554401 2.405804 2.135557 2.441872 13 H 2.171888 3.055081 2.554402 2.142573 3.058191 14 C 3.408604 3.687449 4.374817 1.315894 2.072628 15 H 3.600323 4.132203 4.469255 2.091124 3.041023 16 H 4.307702 4.402640 5.323534 2.092084 2.416941 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084206 1.752331 0.000000 14 C 2.502030 3.292437 2.668859 0.000000 15 H 2.757899 3.662559 2.506629 1.073827 0.000000 16 H 3.483905 4.179872 3.733174 1.073615 1.824481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391509 2.7876529 2.0167942 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6389788804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824908 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 8.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399807 -0.000110380 0.000148590 2 1 0.000045117 -0.000002466 0.000030240 3 6 -0.001772672 0.000495518 0.000090833 4 1 -0.000171846 0.000096912 -0.000000111 5 1 -0.000241522 0.000039784 -0.000020720 6 6 0.000119896 -0.000394937 0.000323270 7 1 0.000040106 -0.000076847 -0.000016679 8 1 0.000033196 -0.000049592 0.000086904 9 6 0.000400018 -0.000109670 -0.000148600 10 1 -0.000045103 -0.000002536 -0.000030236 11 6 -0.000119220 -0.000395126 -0.000323257 12 1 -0.000033112 -0.000049646 -0.000086901 13 1 -0.000039976 -0.000076911 0.000016678 14 6 0.001771801 0.000498506 -0.000090834 15 1 0.000241443 0.000040188 0.000020714 16 1 0.000171680 0.000097204 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772672 RMS 0.000407542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029754582 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79867 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530977 -0.000026 -0.276070 2 1 0 -1.913124 0.152266 -1.271219 3 6 0 -1.742045 -1.146023 0.335152 4 1 0 -2.295306 -1.941589 -0.126979 5 1 0 -1.364629 -1.338665 1.321949 6 6 0 -0.724148 1.140287 0.291688 7 1 0 -0.672001 1.065947 1.372100 8 1 0 -1.201489 2.084140 0.047940 9 6 0 1.530973 0.002566 0.276071 10 1 0 1.912857 0.155516 1.271220 11 6 0 0.722217 1.141505 -0.291702 12 1 0 1.197961 2.086168 -0.047966 13 1 0 0.670195 1.067063 -1.372114 14 6 0 1.743985 -1.143078 -0.335139 15 1 0 1.366899 -1.336369 -1.321935 16 1 0 2.298590 -1.937701 0.127003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091911 2.416522 1.073587 0.000000 5 H 2.091241 3.041093 1.073929 1.824574 0.000000 6 C 1.507858 2.198301 2.503041 3.484505 2.759865 7 H 2.142569 3.059794 2.667033 3.731974 2.502880 8 H 2.134782 2.445147 3.287651 4.175348 3.655860 9 C 3.111335 3.778666 3.469207 4.310754 3.358165 10 H 3.778663 4.593706 3.991057 4.905247 3.602369 11 C 2.525910 2.980448 3.420281 4.317181 3.620779 12 H 3.442578 3.862017 4.386055 5.332165 4.491438 13 H 2.680513 2.742366 3.692074 4.404151 4.145601 14 C 3.469212 3.991065 3.549888 4.122720 3.528126 15 H 3.358174 3.602382 3.528131 3.899482 3.801496 16 H 4.310758 4.905254 4.122719 4.600913 3.899476 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525910 2.680513 3.442578 0.000000 10 H 2.980445 2.742362 3.862015 1.076825 0.000000 11 C 1.559589 2.172047 2.169000 1.507858 2.198301 12 H 2.169000 2.560117 2.401367 2.134782 2.445148 13 H 2.172048 3.054865 2.560117 2.142569 3.059794 14 C 3.420284 3.692078 4.386057 1.315846 2.072499 15 H 3.620784 4.145607 4.491442 2.091241 3.041093 16 H 4.317183 4.404154 5.332167 2.091911 2.416522 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503041 3.287649 2.667032 0.000000 15 H 2.759865 3.655858 2.502878 1.073929 0.000000 16 H 3.484505 4.175346 3.731973 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9738801 2.7395099 1.9989917 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2957653441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089214 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316243 -0.000175594 0.000124233 2 1 0.000047819 -0.000021683 0.000036286 3 6 -0.001457992 0.000483868 0.000120184 4 1 -0.000139749 0.000080383 0.000005304 5 1 -0.000210015 0.000053080 -0.000027638 6 6 0.000079820 -0.000324751 0.000217591 7 1 0.000025717 -0.000056657 -0.000014058 8 1 0.000024843 -0.000040309 0.000058896 9 6 0.000316558 -0.000175028 -0.000124239 10 1 -0.000047774 -0.000021758 -0.000036280 11 6 -0.000079264 -0.000324875 -0.000217580 12 1 -0.000024775 -0.000040349 -0.000058894 13 1 -0.000025620 -0.000056698 0.000014057 14 6 0.001457149 0.000486321 -0.000120187 15 1 0.000209915 0.000053430 0.000027630 16 1 0.000139611 0.000080620 -0.000005306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457992 RMS 0.000339564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036993682 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11288 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535502 -0.000324 -0.275559 2 1 0 -1.904427 0.151666 -1.275805 3 6 0 -1.769269 -1.139943 0.339231 4 1 0 -2.327935 -1.930323 -0.125222 5 1 0 -1.406201 -1.332366 1.331550 6 6 0 -0.722662 1.134337 0.294806 7 1 0 -0.666611 1.054279 1.374633 8 1 0 -1.199120 2.080476 0.057970 9 6 0 1.535499 0.002277 0.275560 10 1 0 1.904163 0.154902 1.275805 11 6 0 0.720741 1.135553 -0.294820 12 1 0 1.195598 2.082500 -0.057997 13 1 0 0.664826 1.055386 -1.374646 14 6 0 1.771198 -1.136952 -0.339217 15 1 0 1.408459 -1.329999 -1.331536 16 1 0 2.331200 -1.926380 0.125246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091758 2.416171 1.073557 0.000000 5 H 2.091376 3.041197 1.074031 1.824646 0.000000 6 C 1.507806 2.197505 2.503939 3.485035 2.761646 7 H 2.142496 3.061326 2.665055 3.730604 2.498984 8 H 2.134039 2.448820 3.282571 4.170647 3.648613 9 C 3.120061 3.776525 3.497172 4.338397 3.398526 10 H 3.776522 4.584330 4.005983 4.921554 3.629542 11 C 2.526107 2.970164 3.432208 4.326984 3.641371 12 H 3.441569 3.849848 4.396859 5.340651 4.512373 13 H 2.676557 2.725351 3.698873 4.408191 4.161011 14 C 3.497176 4.005989 3.604886 4.180685 3.595207 15 H 3.398533 3.629553 3.595211 3.971930 3.874835 16 H 4.338400 4.921560 4.180684 4.665864 3.971925 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085487 1.752212 0.000000 9 C 2.526107 2.676557 3.441569 0.000000 10 H 2.970161 2.725348 3.849846 1.076893 0.000000 11 C 1.559189 2.172193 2.168687 1.507806 2.197505 12 H 2.168687 2.564662 2.397525 2.134039 2.448821 13 H 2.172193 3.054711 2.564662 2.142496 3.061326 14 C 3.432211 3.698876 4.396860 1.315806 2.072405 15 H 3.641376 4.161015 4.512376 2.091376 3.041197 16 H 4.326986 4.408193 5.340653 2.091758 2.416171 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084240 1.752212 0.000000 14 C 2.503939 3.282570 2.665055 0.000000 15 H 2.761646 3.648611 2.498983 1.074031 0.000000 16 H 3.485035 4.170646 3.730604 1.073557 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0098595 2.6926039 1.9816060 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9617921900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307674 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-10 2.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243729 -0.000239594 0.000104410 2 1 0.000052391 -0.000040881 0.000048265 3 6 -0.001181472 0.000478433 0.000143107 4 1 -0.000113109 0.000063737 0.000008836 5 1 -0.000184568 0.000067168 -0.000041059 6 6 0.000047096 -0.000261077 0.000129490 7 1 0.000014319 -0.000039045 -0.000009554 8 1 0.000016240 -0.000030100 0.000034975 9 6 0.000244146 -0.000239154 -0.000104412 10 1 -0.000052314 -0.000040965 -0.000048257 11 6 -0.000046649 -0.000261148 -0.000129482 12 1 -0.000016190 -0.000030126 -0.000034973 13 1 -0.000014252 -0.000039068 0.000009554 14 6 0.001180646 0.000480417 -0.000143112 15 1 0.000184445 0.000067476 0.000041049 16 1 0.000113000 0.000063928 -0.000008837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181472 RMS 0.000283449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049388285 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42702 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539117 -0.001631 -0.275465 2 1 0 -1.893129 0.147592 -1.281580 3 6 0 -1.796267 -1.133248 0.344681 4 1 0 -2.359234 -1.919589 -0.121362 5 1 0 -1.449238 -1.322921 1.343366 6 6 0 -0.721644 1.128703 0.296737 7 1 0 -0.663368 1.044714 1.376174 8 1 0 -1.197240 2.076514 0.064545 9 6 0 1.539116 0.000976 0.275466 10 1 0 1.892872 0.150809 1.281579 11 6 0 0.719733 1.129918 -0.296751 12 1 0 1.193725 2.078535 -0.064571 13 1 0 0.661599 1.045817 -1.376187 14 6 0 1.798183 -1.130211 -0.344668 15 1 0 1.451478 -1.320483 -1.343351 16 1 0 2.362480 -1.915593 0.121386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091627 2.415905 1.073527 0.000000 5 H 2.091531 3.041347 1.074140 1.824701 0.000000 6 C 1.507758 2.196825 2.504703 3.485483 2.763202 7 H 2.142356 3.062808 2.662885 3.729031 2.494868 8 H 2.133348 2.452968 3.277176 4.165769 3.640749 9 C 3.127148 3.771763 3.523640 4.363849 3.438514 10 H 3.771761 4.572046 4.017005 4.933073 3.653136 11 C 2.526511 2.960050 3.444360 4.337084 3.662082 12 H 3.440929 3.839052 4.407164 5.348995 4.531826 13 H 2.674302 2.709685 3.708210 4.415162 4.178819 14 C 3.523643 4.017010 3.659957 4.237582 3.665016 15 H 3.438519 3.653144 3.665019 4.046445 3.953810 16 H 4.363852 4.933077 4.237582 4.727952 4.046441 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752143 0.000000 9 C 2.526511 2.674301 3.440930 0.000000 10 H 2.960048 2.709683 3.839051 1.076967 0.000000 11 C 1.558781 2.172305 2.168263 1.507758 2.196825 12 H 2.168263 2.567748 2.394450 2.133348 2.452969 13 H 2.172305 3.054674 2.567748 2.142356 3.062809 14 C 3.444361 3.708212 4.407165 1.315776 2.072356 15 H 3.662085 4.178822 4.531829 2.091531 3.041347 16 H 4.337085 4.415164 5.348996 2.091627 2.415905 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504703 3.277175 2.662885 0.000000 15 H 2.763202 3.640747 2.494867 1.074140 0.000000 16 H 3.485483 4.165768 3.729031 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466449 2.6474709 1.9648881 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6416352724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488629 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 7.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185729 -0.000300682 0.000089877 2 1 0.000058953 -0.000059934 0.000069269 3 6 -0.000944227 0.000479284 0.000158403 4 1 -0.000091776 0.000047664 0.000011057 5 1 -0.000165660 0.000082170 -0.000064186 6 6 0.000022150 -0.000204794 0.000060075 7 1 0.000005741 -0.000024391 -0.000005102 8 1 0.000008557 -0.000020420 0.000015769 9 6 0.000186246 -0.000300343 -0.000089876 10 1 -0.000058845 -0.000060029 -0.000069260 11 6 -0.000021800 -0.000204824 -0.000060069 12 1 -0.000008523 -0.000020433 -0.000015767 13 1 -0.000005699 -0.000024400 0.000005102 14 6 0.000943405 0.000480867 -0.000158408 15 1 0.000165513 0.000082446 0.000064175 16 1 0.000091694 0.000047819 -0.000011058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944227 RMS 0.000240464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070714621 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74107 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541583 -0.004084 -0.275801 2 1 0 -1.878829 0.139572 -1.288551 3 6 0 -1.822705 -1.125962 0.351549 4 1 0 -2.388648 -1.909647 -0.115298 5 1 0 -1.493538 -1.310017 1.357430 6 6 0 -0.721140 1.123540 0.297379 7 1 0 -0.662450 1.037674 1.376683 8 1 0 -1.196014 2.072318 0.067252 9 6 0 1.541587 -0.001473 0.275802 10 1 0 1.878587 0.142765 1.288550 11 6 0 0.719238 1.124755 -0.297393 12 1 0 1.192506 2.074337 -0.067278 13 1 0 0.660692 1.038775 -1.376696 14 6 0 1.824608 -1.122880 -0.351535 15 1 0 1.495756 -1.307504 -1.357415 16 1 0 2.391876 -1.905601 0.115322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091518 2.415727 1.073499 0.000000 5 H 2.091701 3.041541 1.074255 1.824748 0.000000 6 C 1.507713 2.196272 2.505322 3.485844 2.764509 7 H 2.142158 3.064252 2.660529 3.727260 2.490529 8 H 2.132733 2.457630 3.271477 4.160739 3.632255 9 C 3.132125 3.763819 3.548052 4.386437 3.477670 10 H 3.763818 4.556274 4.023332 4.938874 3.672403 11 C 2.527064 2.950072 3.456634 4.347379 3.682788 12 H 3.440721 3.829872 4.416879 5.357154 4.549558 13 H 2.673863 2.695460 3.720239 4.425245 4.199165 14 C 3.548054 4.023336 3.714462 4.292591 3.737068 15 H 3.477674 3.672409 3.737070 4.122380 4.038102 16 H 4.386439 4.938877 4.292590 4.786085 4.122377 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752082 0.000000 9 C 2.527064 2.673863 3.440721 0.000000 10 H 2.950071 2.695458 3.829871 1.077048 0.000000 11 C 1.558346 2.172366 2.167724 1.507713 2.196272 12 H 2.167724 2.569154 2.392306 2.132733 2.457631 13 H 2.172366 3.054800 2.569155 2.142158 3.064252 14 C 3.456636 3.720241 4.416880 1.315753 2.072354 15 H 3.682791 4.199167 4.549560 2.091701 3.041541 16 H 4.347380 4.425246 5.357154 2.091518 2.415727 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505322 3.271476 2.660528 0.000000 15 H 2.764509 3.632253 2.490528 1.074255 0.000000 16 H 3.485844 4.160738 3.727260 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836795 2.6047437 1.9491140 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3407734832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640422 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-06 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144532 -0.000354920 0.000080180 2 1 0.000067024 -0.000077925 0.000100479 3 6 -0.000747458 0.000483928 0.000166421 4 1 -0.000075017 0.000033397 0.000013083 5 1 -0.000152936 0.000097318 -0.000098030 6 6 0.000004371 -0.000156477 0.000009039 7 1 -0.000000557 -0.000012966 -0.000003077 8 1 0.000003169 -0.000013246 0.000001669 9 6 0.000145137 -0.000354655 -0.000080177 10 1 -0.000066887 -0.000078035 -0.000100469 11 6 -0.000004103 -0.000156479 -0.000009035 12 1 -0.000003147 -0.000013251 -0.000001669 13 1 0.000000579 -0.000012964 0.000003077 14 6 0.000746633 0.000485177 -0.000166427 15 1 0.000152765 0.000097574 0.000098019 16 1 0.000074960 0.000033524 -0.000013084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747458 RMS 0.000211033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103729704 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.05508 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542786 -0.007706 -0.276505 2 1 0 -1.861497 0.127524 -1.296480 3 6 0 -1.848255 -1.118162 0.359685 4 1 0 -2.415767 -1.900669 -0.107175 5 1 0 -1.538668 -1.293679 1.373404 6 6 0 -0.721140 1.118952 0.296754 7 1 0 -0.663799 1.033334 1.376201 8 1 0 -1.195512 2.067957 0.066061 9 6 0 1.542796 -0.005092 0.276505 10 1 0 1.861276 0.130689 1.296480 11 6 0 0.719245 1.120167 -0.296768 12 1 0 1.192011 2.069976 -0.066086 13 1 0 0.662050 1.034438 -1.376214 14 6 0 1.850146 -1.115038 -0.359671 15 1 0 1.540857 -1.291090 -1.373389 16 1 0 2.418981 -1.896578 0.107198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091431 2.415623 1.073474 0.000000 5 H 2.091876 3.041763 1.074373 1.824789 0.000000 6 C 1.507676 2.195846 2.505800 3.486121 2.765560 7 H 2.141919 3.065648 2.658040 3.725342 2.486040 8 H 2.132211 2.462790 3.265524 4.155602 3.623190 9 C 3.134748 3.752477 3.570024 4.405752 3.515546 10 H 3.752476 4.536793 4.024654 4.938599 3.687053 11 C 2.527705 2.940237 3.468877 4.357717 3.703282 12 H 3.440952 3.822421 4.425915 5.365051 4.565404 13 H 2.675205 2.682748 3.734791 4.438274 4.221811 14 C 3.570026 4.024656 3.767712 4.344995 3.810449 15 H 3.515549 3.687057 3.810450 4.198781 4.126542 16 H 4.405753 4.938602 4.344995 4.839500 4.198779 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085753 1.752036 0.000000 9 C 2.527705 2.675205 3.440952 0.000000 10 H 2.940236 2.682747 3.822420 1.077132 0.000000 11 C 1.557876 2.172366 2.167082 1.507676 2.195846 12 H 2.167082 2.568823 2.391178 2.132211 2.462790 13 H 2.172366 3.055105 2.568823 2.141919 3.065648 14 C 3.468878 3.734792 4.425916 1.315737 2.072388 15 H 3.703284 4.221813 4.565405 2.091876 3.041763 16 H 4.357718 4.438275 5.365052 2.091431 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085753 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505800 3.265523 2.658040 0.000000 15 H 2.765560 3.623189 2.486039 1.074373 0.000000 16 H 3.486121 4.155602 3.725342 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204945 2.5649224 1.9344824 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0637052512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770655 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119275 -0.000397345 0.000074150 2 1 0.000075238 -0.000093143 0.000139165 3 6 -0.000590987 0.000487985 0.000168508 4 1 -0.000061718 0.000022266 0.000015903 5 1 -0.000144766 0.000110805 -0.000139435 6 6 -0.000007648 -0.000116376 -0.000025367 7 1 -0.000005236 -0.000004777 -0.000005092 8 1 0.000000965 -0.000010142 -0.000007406 9 6 0.000119949 -0.000397126 -0.000074145 10 1 -0.000075076 -0.000093267 -0.000139155 11 6 0.000007848 -0.000116359 0.000025369 12 1 -0.000000948 -0.000010143 0.000007407 13 1 0.000005244 -0.000004767 0.000005093 14 6 0.000590158 0.000488971 -0.000168515 15 1 0.000144573 0.000111048 0.000139424 16 1 0.000061680 0.000022370 -0.000015903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590987 RMS 0.000193520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146898632 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.36912 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542784 -0.012390 -0.277445 2 1 0 -1.841486 0.111806 -1.304934 3 6 0 -1.872739 -1.109952 0.368787 4 1 0 -2.440515 -1.892665 -0.097358 5 1 0 -1.584141 -1.274274 1.390661 6 6 0 -0.721572 1.114947 0.295027 7 1 0 -0.667110 1.031534 1.374856 8 1 0 -1.195688 2.063482 0.061381 9 6 0 1.542802 -0.009777 0.277445 10 1 0 1.841292 0.114938 1.304933 11 6 0 0.719684 1.116162 -0.295040 12 1 0 1.192195 2.065501 -0.061406 13 1 0 0.665363 1.032644 -1.374868 14 6 0 1.874615 -1.106786 -0.368773 15 1 0 1.586297 -1.271608 -1.390645 16 1 0 2.443715 -1.888532 0.097381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092041 3.041985 1.074484 1.824824 0.000000 6 C 1.507648 2.195534 2.506152 3.486325 2.766372 7 H 2.141654 3.066974 2.655499 3.723348 2.481521 8 H 2.131789 2.468381 3.259383 4.150409 3.613654 9 C 3.135084 3.737928 3.589519 4.421828 3.551898 10 H 3.737928 4.513786 4.021287 4.932622 3.697412 11 C 2.528380 2.930564 3.480935 4.367950 3.723357 12 H 3.441572 3.816608 4.434229 5.372612 4.579371 13 H 2.678125 2.671540 3.751402 4.453757 4.246209 14 C 3.589520 4.021289 3.819249 4.394499 3.884154 15 H 3.551900 3.697415 3.884155 4.274754 4.217505 16 H 4.421829 4.932624 4.394499 4.888113 4.274753 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085861 1.752007 0.000000 9 C 2.528380 2.678125 3.441572 0.000000 10 H 2.930564 2.671539 3.816608 1.077210 0.000000 11 C 1.557370 2.172306 2.166357 1.507648 2.195534 12 H 2.166357 2.566895 2.391039 2.131789 2.468382 13 H 2.172306 3.055564 2.566895 2.141654 3.066974 14 C 3.480936 3.751402 4.434229 1.315723 2.072440 15 H 3.723358 4.246211 4.579372 2.092041 3.041985 16 H 4.367950 4.453758 5.372612 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506152 3.259383 2.655499 0.000000 15 H 2.766372 3.613653 2.481521 1.074484 0.000000 16 H 3.486325 4.150409 3.723348 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1569413 2.5281465 1.9210236 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8120959385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885450 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-04 6.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-06 4.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106304 -0.000425131 0.000070827 2 1 0.000081718 -0.000103963 0.000179380 3 6 -0.000471687 0.000488003 0.000166025 4 1 -0.000050971 0.000014851 0.000019638 5 1 -0.000138675 0.000120680 -0.000182009 6 6 -0.000015505 -0.000084533 -0.000046263 7 1 -0.000008750 0.000000554 -0.000010732 8 1 0.000001651 -0.000011063 -0.000012241 9 6 0.000107024 -0.000424939 -0.000070822 10 1 -0.000081539 -0.000104100 -0.000179371 11 6 0.000015649 -0.000084504 0.000046265 12 1 -0.000001632 -0.000011065 0.000012241 13 1 0.000008749 0.000000569 0.000010732 14 6 0.000470860 0.000488790 -0.000166032 15 1 0.000138467 0.000120913 0.000181999 16 1 0.000050946 0.000014938 -0.000019638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488790 RMS 0.000184280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194059215 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68325 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541767 -0.017956 -0.278461 2 1 0 -1.819355 0.093046 -1.313421 3 6 0 -1.896178 -1.101417 0.378499 4 1 0 -2.463147 -1.885489 -0.086304 5 1 0 -1.629611 -1.252345 1.408494 6 6 0 -0.722333 1.111442 0.292446 7 1 0 -0.671927 1.031853 1.372826 8 1 0 -1.196408 2.058910 0.053912 9 6 0 1.541794 -0.015344 0.278461 10 1 0 1.819194 0.096140 1.313421 11 6 0 0.720451 1.112659 -0.292460 12 1 0 1.192923 2.060931 -0.053937 13 1 0 0.670180 1.032972 -1.372838 14 6 0 1.898039 -1.098212 -0.378485 15 1 0 1.631729 -1.249602 -1.408479 16 1 0 2.466335 -1.881318 0.086327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092188 3.042187 1.074582 1.824849 0.000000 6 C 1.507629 2.195313 2.506405 3.486472 2.766985 7 H 2.141370 3.068204 2.652983 3.721346 2.477093 8 H 2.131459 2.474325 3.253107 4.145187 3.603744 9 C 3.133451 3.720640 3.606829 4.435094 3.586775 10 H 3.720640 4.487689 4.014002 4.921842 3.704282 11 C 2.529054 2.921060 3.492716 4.377978 3.742897 12 H 3.442485 3.812177 4.441845 5.379789 4.591644 13 H 2.682316 2.661725 3.769482 4.471055 4.271712 14 C 3.606830 4.014003 3.868995 4.441298 3.957445 15 H 3.586777 3.704284 3.957445 4.349771 4.309487 16 H 4.435095 4.921844 4.441298 4.932506 4.349770 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529054 2.682316 3.442485 0.000000 10 H 2.921059 2.661724 3.812176 1.077274 0.000000 11 C 1.556837 2.172193 2.165574 1.507629 2.195313 12 H 2.165574 2.563654 2.391765 2.131459 2.474326 13 H 2.172193 3.056129 2.563654 2.141370 3.068204 14 C 3.492717 3.769482 4.441846 1.315710 2.072496 15 H 3.742898 4.271713 4.591645 2.092188 3.042187 16 H 4.377979 4.471055 5.379789 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506405 3.253107 2.652983 0.000000 15 H 2.766985 3.603743 2.477093 1.074582 0.000000 16 H 3.486472 4.145187 3.721346 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932512 2.4941667 1.9085985 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5844100213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989162 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-04 5.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.30D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101352 -0.000439493 0.000069798 2 1 0.000085093 -0.000109878 0.000215611 3 6 -0.000383230 0.000483480 0.000159907 4 1 -0.000042354 0.000010662 0.000023633 5 1 -0.000132541 0.000126055 -0.000220032 6 6 -0.000020451 -0.000060553 -0.000057427 7 1 -0.000011280 0.000003684 -0.000017993 8 1 0.000003999 -0.000014468 -0.000014092 9 6 0.000102096 -0.000439312 -0.000069792 10 1 -0.000084905 -0.000110023 -0.000215603 11 6 0.000020554 -0.000060516 0.000057428 12 1 -0.000003974 -0.000014474 0.000014092 13 1 0.000011274 0.000003704 0.000017993 14 6 0.000382411 0.000484119 -0.000159914 15 1 0.000132325 0.000126280 0.000220024 16 1 0.000042336 0.000010733 -0.000023633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484119 RMS 0.000179453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238598954 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99746 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539970 -0.024208 -0.279407 2 1 0 -1.795677 0.071904 -1.321521 3 6 0 -1.918736 -1.092613 0.388511 4 1 0 -2.484099 -1.878921 -0.074431 5 1 0 -1.674911 -1.228425 1.426301 6 6 0 -0.723314 1.108314 0.289266 7 1 0 -0.677794 1.033789 1.370289 8 1 0 -1.197514 2.054232 0.044398 9 6 0 1.540008 -0.021599 0.279407 10 1 0 1.795552 0.074958 1.321521 11 6 0 0.721437 1.109533 -0.289280 12 1 0 1.194037 2.056255 -0.044423 13 1 0 0.676044 1.034917 -1.370302 14 6 0 1.920582 -1.089369 -0.388498 15 1 0 1.676988 -1.225606 -1.426286 16 1 0 2.487275 -1.874714 0.074454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091257 2.415549 1.073421 0.000000 5 H 2.092316 3.042362 1.074664 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486576 2.767442 7 H 2.141075 3.069321 2.650549 3.719386 2.472851 8 H 2.131206 2.480557 3.246723 4.139942 3.593522 9 C 3.130263 3.701150 3.622414 4.446154 3.620429 10 H 3.701150 4.458992 4.003707 4.907315 3.708626 11 C 2.529709 2.911711 3.504192 4.387765 3.761881 12 H 3.443593 3.808808 4.448837 5.386576 4.602501 13 H 2.687473 2.653145 3.788494 4.489570 4.297755 14 C 3.622415 4.003707 3.917157 4.485895 4.029939 15 H 3.620429 3.708627 4.029939 4.423685 4.401420 16 H 4.446155 4.907316 4.485895 4.973605 4.423684 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086088 1.751971 0.000000 9 C 2.529709 2.687473 3.443593 0.000000 10 H 2.911711 2.653145 3.808808 1.077324 0.000000 11 C 1.556285 2.172039 2.164757 1.507621 2.195164 12 H 2.164757 2.559413 2.393200 2.131206 2.480557 13 H 2.172039 3.056749 2.559413 2.141075 3.069321 14 C 3.504192 3.788494 4.448838 1.315700 2.072548 15 H 3.761882 4.297755 4.602501 2.092316 3.042362 16 H 4.387765 4.489570 5.386576 2.091257 2.415549 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506584 3.246723 2.650549 0.000000 15 H 2.767442 3.593522 2.472851 1.074664 0.000000 16 H 3.486576 4.139942 3.719386 1.073421 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298987 2.4625133 1.8969775 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3771188195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084589 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-04 5.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101213 -0.000444136 0.000070837 2 1 0.000085054 -0.000111507 0.000245327 3 6 -0.000317649 0.000475900 0.000150823 4 1 -0.000035640 0.000008658 0.000027160 5 1 -0.000125286 0.000127289 -0.000251013 6 6 -0.000023333 -0.000043346 -0.000062258 7 1 -0.000012910 0.000005309 -0.000024934 8 1 0.000006774 -0.000018610 -0.000014160 9 6 0.000101964 -0.000443959 -0.000070831 10 1 -0.000084864 -0.000111652 -0.000245321 11 6 0.000023407 -0.000043305 0.000062258 12 1 -0.000006742 -0.000018622 0.000014160 13 1 0.000012901 0.000005331 0.000024934 14 6 0.000316844 0.000476430 -0.000150829 15 1 0.000125069 0.000127502 0.000251007 16 1 0.000035625 0.000008718 -0.000027160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476430 RMS 0.000176445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277221538 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31174 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537610 -0.030987 -0.280171 2 1 0 -1.770926 0.048933 -1.328921 3 6 0 -1.940620 -1.083564 0.398595 4 1 0 -2.503822 -1.872743 -0.062058 5 1 0 -1.720002 -1.202939 1.443643 6 6 0 -0.724429 1.105436 0.285697 7 1 0 -0.684333 1.036888 1.367393 8 1 0 -1.198868 2.049426 0.033468 9 6 0 1.537660 -0.028382 0.280171 10 1 0 1.770840 0.051946 1.328921 11 6 0 0.722558 1.106657 -0.285711 12 1 0 1.195398 2.051451 -0.033493 13 1 0 0.682578 1.038028 -1.367405 14 6 0 1.942451 -1.080283 -0.398582 15 1 0 1.722036 -1.200044 -1.443629 16 1 0 2.506987 -1.868503 0.062081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092432 3.042514 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767779 7 H 2.140772 3.070317 2.648233 3.717502 2.468856 8 H 2.131017 2.487031 3.240237 4.134663 3.583023 9 C 3.125904 3.679931 3.636738 4.455599 3.653165 10 H 3.679931 4.428119 3.991218 4.889988 3.711317 11 C 2.530340 2.902503 3.515374 4.397314 3.780344 12 H 3.444813 3.806217 4.455292 5.392991 4.612217 13 H 2.693345 2.645651 3.808027 4.508843 4.323924 14 C 3.636738 3.991218 3.964056 4.528861 4.101512 15 H 3.653166 3.711318 4.101512 4.496569 4.492658 16 H 4.455599 4.889988 4.528861 5.012348 4.496569 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530340 2.693345 3.444813 0.000000 10 H 2.902503 2.645650 3.806217 1.077358 0.000000 11 C 1.555725 2.171856 2.163923 1.507623 2.195073 12 H 2.163923 2.554449 2.395203 2.131017 2.487032 13 H 2.171856 3.057379 2.554449 2.140772 3.070317 14 C 3.515374 3.808028 4.455292 1.315696 2.072597 15 H 3.780344 4.323924 4.612218 2.092432 3.042514 16 H 4.397314 4.508843 5.392991 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084607 1.751951 0.000000 14 C 2.506708 3.240237 2.648233 0.000000 15 H 2.767779 3.583023 2.468856 1.074732 0.000000 16 H 3.486649 4.134663 3.717502 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2674183 2.4326894 1.8859251 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1862459449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173380 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103996 -0.000442689 0.000073592 2 1 0.000082046 -0.000109889 0.000268609 3 6 -0.000267311 0.000466775 0.000139317 4 1 -0.000030514 0.000007895 0.000029847 5 1 -0.000116663 0.000125298 -0.000275183 6 6 -0.000024739 -0.000031337 -0.000063187 7 1 -0.000013765 0.000005970 -0.000030580 8 1 0.000009271 -0.000022418 -0.000013267 9 6 0.000104745 -0.000442509 -0.000073587 10 1 -0.000081859 -0.000110030 -0.000268605 11 6 0.000024792 -0.000031294 0.000063187 12 1 -0.000009233 -0.000022433 0.000013267 13 1 0.000013755 0.000005994 0.000030580 14 6 0.000266521 0.000467222 -0.000139323 15 1 0.000116450 0.000125498 0.000275178 16 1 0.000030501 0.000007946 -0.000029847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467222 RMS 0.000173965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.310000898 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62604 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534860 -0.038175 -0.280672 2 1 0 -1.745456 0.024545 -1.335407 3 6 0 -1.962015 -1.074279 0.408595 4 1 0 -2.522692 -1.866776 -0.049403 5 1 0 -1.764893 -1.176192 1.460225 6 6 0 -0.725616 1.102707 0.281894 7 1 0 -0.691272 1.040803 1.364246 8 1 0 -1.200367 2.044468 0.021592 9 6 0 1.534922 -0.035574 0.280673 10 1 0 1.745411 0.027515 1.335407 11 6 0 0.723749 1.103930 -0.281907 12 1 0 1.196905 2.046496 -0.021617 13 1 0 0.689510 1.041955 -1.364258 14 6 0 1.963830 -1.070962 -0.408582 15 1 0 1.766881 -1.173222 -1.460211 16 1 0 2.525847 -1.862504 0.049426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092539 3.042648 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768021 7 H 2.140465 3.071190 2.646059 3.715712 2.465145 8 H 2.130880 2.493723 3.233645 4.129336 3.572255 9 C 3.120685 3.657350 3.650184 4.463909 3.685259 10 H 3.657349 4.395385 3.977177 4.870600 3.713048 11 C 2.530952 2.893424 3.526289 4.406646 3.798331 12 H 3.446085 3.804184 4.461289 5.399062 4.621020 13 H 2.699751 2.639131 3.827798 4.528554 4.349939 14 C 3.650184 3.977178 4.009994 4.570691 4.172157 15 H 3.685259 3.713049 4.172157 4.568570 4.582836 16 H 4.463909 4.870600 4.570691 5.049508 4.568570 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 H 1.086305 1.751925 0.000000 9 C 2.530952 2.699751 3.446085 0.000000 10 H 2.893424 2.639130 3.804184 1.077381 0.000000 11 C 1.555163 2.171656 2.163087 1.507636 2.195032 12 H 2.163087 2.548969 2.397662 2.130880 2.493723 13 H 2.171656 3.057988 2.548970 2.140465 3.071190 14 C 3.526289 3.827798 4.461289 1.315699 2.072645 15 H 3.798331 4.349940 4.621020 2.092539 3.042648 16 H 4.406646 4.528554 5.399062 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084665 1.751925 0.000000 14 C 2.506791 3.233645 2.646059 0.000000 15 H 2.768021 3.572255 2.465145 1.074787 0.000000 16 H 3.486699 4.129336 3.715712 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3062915 2.4042784 1.8752453 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0083146917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256383 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108741 -0.000437472 0.000077569 2 1 0.000076719 -0.000105928 0.000286660 3 6 -0.000225983 0.000456754 0.000125764 4 1 -0.000026562 0.000007750 0.000031641 5 1 -0.000106761 0.000120946 -0.000293904 6 6 -0.000025081 -0.000022933 -0.000061668 7 1 -0.000014000 0.000006022 -0.000034767 8 1 0.000011265 -0.000025494 -0.000011853 9 6 0.000109481 -0.000437286 -0.000077563 10 1 -0.000076540 -0.000106061 -0.000286656 11 6 0.000025120 -0.000022889 0.000061668 12 1 -0.000011222 -0.000025513 0.000011853 13 1 0.000013990 0.000006047 0.000034767 14 6 0.000225210 0.000457133 -0.000125770 15 1 0.000106556 0.000121129 0.000293900 16 1 0.000026549 0.000007795 -0.000031641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457133 RMS 0.000171452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338746563 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94035 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531847 -0.045686 -0.280859 2 1 0 -1.719527 -0.000969 -1.340837 3 6 0 -1.983066 -1.064761 0.418412 4 1 0 -2.540995 -1.860886 -0.036608 5 1 0 -1.809602 -1.148395 1.475854 6 6 0 -0.726832 1.100049 0.277963 7 1 0 -0.698419 1.045282 1.360925 8 1 0 -1.201939 2.039339 0.009099 9 6 0 1.531922 -0.043091 0.280860 10 1 0 1.719526 0.001957 1.340837 11 6 0 0.724970 1.101274 -0.277976 12 1 0 1.198486 2.041370 -0.009124 13 1 0 0.696650 1.046445 -1.360938 14 6 0 1.984865 -1.061409 -0.418399 15 1 0 1.811542 -1.145349 -1.475840 16 1 0 2.544140 -1.856584 0.036631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.140156 3.071940 2.644036 3.714027 2.461737 8 H 2.130785 2.500616 3.226938 4.123945 3.561217 9 C 3.114838 3.633675 3.663041 4.471445 3.716919 10 H 3.633675 4.361016 3.962062 4.849699 3.714334 11 C 2.531551 2.884471 3.536965 4.415787 3.815885 12 H 3.447370 3.802552 4.466890 5.404820 4.629076 13 H 2.706570 2.633512 3.847616 4.548491 4.375614 14 C 3.663041 3.962063 4.055211 4.611760 4.241902 15 H 3.716919 3.714334 4.241902 4.639823 4.671743 16 H 4.471445 4.849699 4.611760 5.085664 4.639823 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 2.531551 2.706570 3.447370 0.000000 10 H 2.884471 2.633512 3.802552 1.077393 0.000000 11 C 1.554606 2.171444 2.162257 1.507661 2.195039 12 H 2.162257 2.543123 2.400495 2.130785 2.500616 13 H 2.171444 3.058554 2.543123 2.140156 3.071940 14 C 3.536965 3.847616 4.466890 1.315709 2.072694 15 H 3.815885 4.375614 4.629076 2.092642 3.042769 16 H 4.415788 4.548491 5.404820 2.091169 2.415598 11 12 13 14 15 11 C 0.000000 12 H 1.086407 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506841 3.226938 2.644036 0.000000 15 H 2.768182 3.561217 2.461737 1.074834 0.000000 16 H 3.486729 4.123945 3.714027 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3469125 2.3769675 1.8647913 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8406139774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333854 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115028 -0.000429539 0.000082239 2 1 0.000069614 -0.000100212 0.000300748 3 6 -0.000188981 0.000445701 0.000110320 4 1 -0.000023368 0.000007871 0.000032621 5 1 -0.000095691 0.000114805 -0.000308584 6 6 -0.000024628 -0.000016816 -0.000058432 7 1 -0.000013750 0.000005667 -0.000037681 8 1 0.000012773 -0.000027798 -0.000010105 9 6 0.000115754 -0.000429343 -0.000082234 10 1 -0.000069444 -0.000100333 -0.000300745 11 6 0.000024656 -0.000016773 0.000058433 12 1 -0.000012726 -0.000027819 0.000010106 13 1 0.000013740 0.000005691 0.000037680 14 6 0.000188226 0.000446017 -0.000110325 15 1 0.000095496 0.000114970 0.000308581 16 1 0.000023355 0.000007910 -0.000032621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446017 RMS 0.000168644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365994076 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.25467 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528669 -0.053462 -0.280695 2 1 0 -1.693335 -0.027397 -1.345115 3 6 0 -2.003877 -1.055010 0.427978 4 1 0 -2.558941 -1.854977 -0.023768 5 1 0 -1.854136 -1.119697 1.490402 6 6 0 -0.728050 1.097406 0.273981 7 1 0 -0.705644 1.050141 1.357486 8 1 0 -1.203535 2.034024 -0.003775 9 6 0 1.528757 -0.050872 0.280696 10 1 0 1.693379 -0.024515 1.345115 11 6 0 0.726192 1.098633 -0.273994 12 1 0 1.200091 2.036058 0.003750 13 1 0 0.703866 1.051317 -1.357498 14 6 0 2.005660 -1.051623 -0.427965 15 1 0 1.856029 -1.116576 -1.490388 16 1 0 2.562076 -1.850644 0.023791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 H 2.091155 2.415632 1.073367 0.000000 5 H 2.092742 3.042882 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768266 7 H 2.139847 3.072567 2.642169 3.712450 2.458638 8 H 2.130726 2.507698 3.220107 4.118477 3.549902 9 C 3.108540 3.609111 3.675526 4.478478 3.748299 10 H 3.609111 4.325179 3.946234 4.827697 3.715561 11 C 2.532146 2.875648 3.547424 4.424762 3.833037 12 H 3.448642 3.801210 4.472145 5.410290 4.636511 13 H 2.713716 2.628754 3.867352 4.568510 4.400820 14 C 3.675526 3.946234 4.099882 4.652347 4.310776 15 H 3.748299 3.715562 4.310776 4.710431 4.759248 16 H 4.478478 4.827697 4.652347 5.121240 4.710431 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532146 2.713716 3.448642 0.000000 10 H 2.875648 2.628754 3.801210 1.077397 0.000000 11 C 1.554058 2.171227 2.161439 1.507698 2.195091 12 H 2.161439 2.537017 2.403639 2.130726 2.507699 13 H 2.171227 3.059061 2.537017 2.139847 3.072567 14 C 3.547424 3.867352 4.472145 1.315727 2.072747 15 H 3.833037 4.400820 4.636511 2.092742 3.042882 16 H 4.424762 4.568510 5.410290 2.091155 2.415632 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220107 2.642169 0.000000 15 H 2.768266 3.549902 2.458638 1.074873 0.000000 16 H 3.486744 4.118477 3.712450 1.073367 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3896006 2.3505283 1.8544552 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6810774789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405589 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122731 -0.000419120 0.000087119 2 1 0.000061071 -0.000093048 0.000311772 3 6 -0.000152888 0.000433042 0.000092941 4 1 -0.000020586 0.000008061 0.000032865 5 1 -0.000083488 0.000107178 -0.000320235 6 6 -0.000023531 -0.000012023 -0.000053766 7 1 -0.000013103 0.000005008 -0.000039553 8 1 0.000013872 -0.000029386 -0.000008080 9 6 0.000123440 -0.000418912 -0.000087114 10 1 -0.000060913 -0.000093155 -0.000311769 11 6 0.000023551 -0.000011982 0.000053766 12 1 -0.000013823 -0.000029409 0.000008081 13 1 0.000013094 0.000005031 0.000039553 14 6 0.000152155 0.000433298 -0.000092946 15 1 0.000083306 0.000107323 0.000320233 16 1 0.000020572 0.000008095 -0.000032865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433298 RMS 0.000165389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394460074 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.56899 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525404 -0.061453 -0.280155 2 1 0 -1.667044 -0.054571 -1.348174 3 6 0 -2.024531 -1.045026 0.437246 4 1 0 -2.576696 -1.848971 -0.010950 5 1 0 -1.898497 -1.090217 1.503781 6 6 0 -0.729247 1.094731 0.270003 7 1 0 -0.712844 1.055241 1.353972 8 1 0 -1.205120 2.028512 -0.016850 9 6 0 1.525506 -0.058869 0.280156 10 1 0 1.667133 -0.051734 1.348175 11 6 0 0.727394 1.095961 -0.270017 12 1 0 1.201686 2.030549 0.016825 13 1 0 0.711057 1.056429 -1.353985 14 6 0 2.026297 -1.041604 -0.437233 15 1 0 1.900339 -1.087022 -1.503767 16 1 0 2.579821 -1.844608 0.010972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072806 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042989 1.074906 1.824848 0.000000 6 C 1.507748 2.195189 2.506849 3.486744 2.768276 7 H 2.139539 3.073072 2.640460 3.710983 2.455851 8 H 2.130696 2.514962 3.213141 4.112922 3.538299 9 C 3.101936 3.583832 3.687811 4.485228 3.779515 10 H 3.583832 4.288011 3.929988 4.804932 3.717040 11 C 2.532747 2.866963 3.557687 4.433593 3.849810 12 H 3.449883 3.800073 4.477096 5.415497 4.643421 13 H 2.721127 2.624827 3.886909 4.588509 4.425459 14 C 3.687811 3.929989 4.144145 4.692665 4.378802 15 H 3.779515 3.717040 4.378802 4.780472 4.845257 16 H 4.485228 4.804932 4.692665 5.156566 4.780472 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532747 2.721127 3.449883 0.000000 10 H 2.866963 2.624827 3.800073 1.077392 0.000000 11 C 1.553521 2.171009 2.160638 1.507748 2.195189 12 H 2.160638 2.530734 2.407043 2.130696 2.514962 13 H 2.171009 3.059497 2.530734 2.139539 3.073072 14 C 3.557687 3.886909 4.477096 1.315753 2.072806 15 H 3.849810 4.425459 4.643421 2.092840 3.042989 16 H 4.433593 4.588509 5.415497 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213141 2.640460 0.000000 15 H 2.768276 3.538299 2.455851 1.074906 0.000000 16 H 3.486744 4.112922 3.710983 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4346300 2.3247854 1.8441540 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5280340710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470998 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.62D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131859 -0.000406021 0.000091790 2 1 0.000051272 -0.000084571 0.000320166 3 6 -0.000115198 0.000418040 0.000073461 4 1 -0.000017954 0.000008193 0.000032391 5 1 -0.000070115 0.000098182 -0.000329388 6 6 -0.000021861 -0.000007884 -0.000047718 7 1 -0.000012106 0.000004098 -0.000040531 8 1 0.000014628 -0.000030293 -0.000005782 9 6 0.000132546 -0.000405798 -0.000091785 10 1 -0.000051129 -0.000084661 -0.000320164 11 6 0.000021874 -0.000007846 0.000047718 12 1 -0.000014576 -0.000030318 0.000005783 13 1 0.000012099 0.000004119 0.000040531 14 6 0.000114490 0.000418233 -0.000073466 15 1 0.000069948 0.000098304 0.000329386 16 1 0.000017940 0.000008223 -0.000032391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418233 RMS 0.000161588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427277159 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.88331 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522128 -0.069619 -0.279220 2 1 0 -1.640810 -0.082341 -1.349968 3 6 0 -2.045100 -1.034809 0.446178 4 1 0 -2.594410 -1.842797 0.001789 5 1 0 -1.942675 -1.060062 1.515924 6 6 0 -0.730409 1.091985 0.266082 7 1 0 -0.719933 1.060452 1.350425 8 1 0 -1.206666 2.022794 -0.029965 9 6 0 1.522244 -0.067039 0.279221 10 1 0 1.640947 -0.079548 1.349969 11 6 0 0.728560 1.093216 -0.266096 12 1 0 1.203241 2.024834 0.029940 13 1 0 0.718137 1.061652 -1.350438 14 6 0 2.046848 -1.031353 -0.446165 15 1 0 1.944466 -1.056792 -1.515911 16 1 0 2.597525 -1.838404 -0.001766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 H 2.091152 2.415741 1.073344 0.000000 5 H 2.092936 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195334 2.506811 3.486732 2.768212 7 H 2.139234 3.073453 2.638911 3.709628 2.453379 8 H 2.130689 2.522396 3.206029 4.107267 3.526398 9 C 3.095168 3.558006 3.700053 4.491896 3.810667 10 H 3.558006 4.249659 3.913605 4.781725 3.719045 11 C 2.533368 2.858431 3.567774 4.442304 3.866224 12 H 3.451080 3.799074 4.481784 5.420472 4.649894 13 H 2.728749 2.621708 3.906208 4.608396 4.449451 14 C 3.700053 3.913606 4.188118 4.732904 4.445999 15 H 3.810667 3.719045 4.445999 4.850011 4.929695 16 H 4.491896 4.781725 4.732904 5.191938 4.850011 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533368 2.728749 3.451080 0.000000 10 H 2.858431 2.621708 3.799074 1.077380 0.000000 11 C 1.552998 2.170793 2.159855 1.507812 2.195334 12 H 2.159855 2.524344 2.410653 2.130689 2.522396 13 H 2.170793 3.059854 2.524344 2.139234 3.073453 14 C 3.567774 3.906208 4.481784 1.315787 2.072869 15 H 3.866224 4.449451 4.649894 2.092936 3.043090 16 H 4.442304 4.608396 5.420472 2.091152 2.415741 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206029 2.638911 0.000000 15 H 2.768212 3.526398 2.453379 1.074935 0.000000 16 H 3.486732 4.107267 3.709628 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4822626 2.2995857 1.8338153 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3799547205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529165 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142434 -0.000389887 0.000095891 2 1 0.000040315 -0.000074838 0.000325927 3 6 -0.000074021 0.000399939 0.000051676 4 1 -0.000015282 0.000008164 0.000031157 5 1 -0.000055511 0.000087847 -0.000336117 6 6 -0.000019646 -0.000003932 -0.000040256 7 1 -0.000010777 0.000002972 -0.000040649 8 1 0.000015057 -0.000030486 -0.000003216 9 6 0.000143094 -0.000389646 -0.000095886 10 1 -0.000040189 -0.000074910 -0.000325925 11 6 0.000019652 -0.000003898 0.000040256 12 1 -0.000015005 -0.000030512 0.000003217 13 1 0.000010772 0.000002991 0.000040649 14 6 0.000073344 0.000400062 -0.000051681 15 1 0.000055362 0.000087945 0.000336116 16 1 0.000015268 0.000008189 -0.000031157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400062 RMS 0.000157197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468506125 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.19763 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518923 -0.077913 -0.277876 2 1 0 -1.614810 -0.110544 -1.350464 3 6 0 -2.065658 -1.024358 0.454738 4 1 0 -2.612242 -1.836381 0.014384 5 1 0 -1.986653 -1.029343 1.526777 6 6 0 -0.731516 1.089121 0.262271 7 1 0 -0.726814 1.065640 1.346894 8 1 0 -1.208145 2.016865 -0.042950 9 6 0 1.519053 -0.075339 0.277877 10 1 0 1.614995 -0.107795 1.350465 11 6 0 0.729672 1.090354 -0.262284 12 1 0 1.204730 2.018907 0.042926 13 1 0 0.725010 1.066852 -1.346907 14 6 0 2.067389 -1.020867 -0.454725 15 1 0 1.988392 -1.025999 -1.526765 16 1 0 2.615346 -1.831958 -0.014362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507892 2.195523 2.506746 3.486709 2.768075 7 H 2.138931 3.073709 2.637525 3.708388 2.451226 8 H 2.130697 2.529988 3.198760 4.101497 3.514186 9 C 3.088392 3.531831 3.712421 4.498699 3.841855 10 H 3.531831 4.210305 3.897387 4.758430 3.721855 11 C 2.534023 2.850068 3.577709 4.450923 3.882304 12 H 3.452225 3.798145 4.486256 5.425250 4.656026 13 H 2.736522 2.619358 3.925164 4.628080 4.472719 14 C 3.712421 3.897387 4.231928 4.773266 4.512392 15 H 3.841855 3.721855 4.512392 4.919115 5.012496 16 H 4.498699 4.758430 4.773266 5.227669 4.919115 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751621 0.000000 9 C 2.534023 2.736522 3.452225 0.000000 10 H 2.850068 2.619358 3.798145 1.077360 0.000000 11 C 1.552492 2.170580 2.159089 1.507892 2.195523 12 H 2.159089 2.517919 2.414404 2.130697 2.529988 13 H 2.170580 3.060124 2.517919 2.138931 3.073709 14 C 3.577709 3.925164 4.486256 1.315827 2.072938 15 H 3.882304 4.472719 4.656026 2.093027 3.043185 16 H 4.450923 4.628080 5.425250 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198760 2.637525 0.000000 15 H 2.768075 3.514186 2.451226 1.074958 0.000000 16 H 3.486709 4.101497 3.708388 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5327803 2.2747741 1.8233657 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2352241342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_IRC_4.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578913 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154357 -0.000370369 0.000099119 2 1 0.000028288 -0.000063919 0.000328629 3 6 -0.000027869 0.000378032 0.000027424 4 1 -0.000012418 0.000007855 0.000029060 5 1 -0.000039639 0.000076200 -0.000340061 6 6 -0.000016912 0.000000192 -0.000031394 7 1 -0.000009127 0.000001681 -0.000039831 8 1 0.000015125 -0.000029856 -0.000000428 9 6 0.000154984 -0.000370108 -0.000099114 10 1 -0.000028179 -0.000063970 -0.000328628 11 6 0.000016912 0.000000221 0.000031394 12 1 -0.000015075 -0.000029882 0.000000428 13 1 0.000009124 0.000001697 0.000039831 14 6 0.000027229 0.000378078 -0.000027429 15 1 0.000039510 0.000076271 0.000340060 16 1 0.000012405 0.000007876 -0.000029060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378078 RMS 0.000152245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524404901 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.51195 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00465 0.62862 4 -0.00964 0.94288 5 -0.01551 1.25711 6 -0.02166 1.57132 7 -0.02767 1.88550 8 -0.03324 2.19964 9 -0.03822 2.51367 10 -0.04255 2.82759 11 -0.04629 3.14150 12 -0.04954 3.45554 13 -0.05240 3.76971 14 -0.05491 4.08396 15 -0.05712 4.39825 16 -0.05907 4.71255 17 -0.06079 5.02686 18 -0.06230 5.34117 19 -0.06364 5.65548 20 -0.06481 5.96979 21 -0.06584 6.28410 22 -0.06674 6.59842 23 -0.06754 6.91274 24 -0.06823 7.22708 25 -0.06884 7.54142 26 -0.06936 7.85576 27 -0.06981 8.17009 28 -0.07018 8.48440 29 -0.07050 8.79867 30 -0.07077 9.11288 31 -0.07099 9.42702 32 -0.07117 9.74107 33 -0.07132 10.05508 34 -0.07145 10.36912 35 -0.07156 10.68325 36 -0.07167 10.99746 37 -0.07176 11.31174 38 -0.07185 11.62604 39 -0.07193 11.94035 40 -0.07201 12.25467 41 -0.07208 12.56899 42 -0.07215 12.88331 43 -0.07221 13.19763 44 -0.07226 13.51195 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518923 -0.077913 -0.277876 2 1 0 -1.614810 -0.110544 -1.350464 3 6 0 -2.065658 -1.024358 0.454738 4 1 0 -2.612242 -1.836381 0.014384 5 1 0 -1.986653 -1.029343 1.526777 6 6 0 -0.731516 1.089121 0.262271 7 1 0 -0.726814 1.065640 1.346894 8 1 0 -1.208145 2.016865 -0.042950 9 6 0 1.519053 -0.075339 0.277877 10 1 0 1.614995 -0.107795 1.350465 11 6 0 0.729672 1.090354 -0.262284 12 1 0 1.204730 2.018907 0.042926 13 1 0 0.725010 1.066852 -1.346907 14 6 0 2.067389 -1.020867 -0.454725 15 1 0 1.988392 -1.025999 -1.526765 16 1 0 2.615346 -1.831958 -0.014362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507892 2.195523 2.506746 3.486709 2.768075 7 H 2.138931 3.073709 2.637525 3.708388 2.451226 8 H 2.130697 2.529988 3.198760 4.101497 3.514186 9 C 3.088392 3.531831 3.712421 4.498699 3.841855 10 H 3.531831 4.210305 3.897387 4.758430 3.721855 11 C 2.534023 2.850068 3.577709 4.450923 3.882304 12 H 3.452225 3.798145 4.486256 5.425250 4.656026 13 H 2.736522 2.619358 3.925164 4.628080 4.472719 14 C 3.712421 3.897387 4.231928 4.773266 4.512392 15 H 3.841855 3.721855 4.512392 4.919115 5.012496 16 H 4.498699 4.758430 4.773266 5.227669 4.919115 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751621 0.000000 9 C 2.534023 2.736522 3.452225 0.000000 10 H 2.850068 2.619358 3.798145 1.077360 0.000000 11 C 1.552492 2.170580 2.159089 1.507892 2.195523 12 H 2.159089 2.517919 2.414404 2.130697 2.529988 13 H 2.170580 3.060124 2.517919 2.138931 3.073709 14 C 3.577709 3.925164 4.486256 1.315827 2.072938 15 H 3.882304 4.472719 4.656026 2.093027 3.043185 16 H 4.450923 4.628080 5.425250 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198760 2.637525 0.000000 15 H 2.768075 3.514186 2.451226 1.074958 0.000000 16 H 3.486709 4.101497 3.708388 1.073334 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5327803 2.2747741 1.8233657 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77845 1.97616 2.18224 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267895 0.398271 0.548312 -0.051179 -0.054759 0.268843 2 H 0.398271 0.462423 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548312 -0.040426 5.185863 0.396277 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396277 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471516 -0.002003 6 C 0.268843 -0.041344 -0.078619 0.002621 -0.002003 5.459646 7 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000915 -0.000063 0.000067 0.387636 9 C 0.001075 0.000144 0.000818 0.000007 0.000060 -0.091708 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C -0.091708 -0.000211 0.000742 -0.000071 -0.000006 0.246646 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 13 H -0.001501 0.001932 0.000118 0.000000 0.000006 -0.041275 14 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 15 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 16 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001075 0.000144 -0.091708 0.003914 2 H 0.002264 -0.000441 0.000144 0.000013 -0.000211 -0.000032 3 C 0.001887 0.000915 0.000818 0.000025 0.000742 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002350 0.000067 0.000060 0.000032 -0.000006 0.000000 6 C 0.391173 0.387636 -0.091708 -0.000211 0.246646 -0.044728 7 H 0.500306 -0.023300 -0.001501 0.001932 -0.041275 -0.000989 8 H -0.023300 0.504488 0.003914 -0.000032 -0.044728 -0.001539 9 C -0.001501 0.003914 5.267895 0.398271 0.268843 -0.048455 10 H 0.001932 -0.000032 0.398271 0.462423 -0.041344 -0.000441 11 C -0.041275 -0.044728 0.268843 -0.041344 5.459646 0.387636 12 H -0.000989 -0.001539 -0.048455 -0.000441 0.387636 0.504488 13 H 0.002894 -0.000989 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000118 -0.000048 0.548312 -0.040426 -0.078619 0.000915 15 H 0.000006 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000001 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C 0.000118 -0.000011 0.000002 0.000009 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000742 -0.000006 -0.000071 7 H 0.002894 0.000118 0.000006 0.000000 8 H -0.000989 -0.000048 0.000000 0.000001 9 C -0.049950 0.548312 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078619 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500306 0.001887 0.002350 0.000054 14 C 0.001887 5.185863 0.399826 0.396277 15 H 0.002350 0.399826 0.471516 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191789 2 H 0.217192 3 C -0.415689 4 H 0.208625 5 H 0.202392 6 C -0.457340 7 H 0.214033 8 H 0.222576 9 C -0.191789 10 H 0.217192 11 C -0.457340 12 H 0.222576 13 H 0.214033 14 C -0.415689 15 H 0.202392 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025403 3 C -0.004672 6 C -0.020731 9 C 0.025403 11 C -0.020731 14 C -0.004672 APT charges: 1 1 C -0.480143 2 H 0.423342 3 C -0.903155 4 H 0.595984 5 H 0.394921 6 C -0.914512 7 H 0.382133 8 H 0.501430 9 C -0.480143 10 H 0.423342 11 C -0.914512 12 H 0.501430 13 H 0.382133 14 C -0.903155 15 H 0.394921 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056801 3 C 0.087750 6 C -0.030950 9 C -0.056801 11 C -0.030950 14 C 0.087750 Electronic spatial extent (au): = 723.7060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1943 ZZ= -36.3208 XY= -0.0032 XZ= 0.5880 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6267 ZZ= 2.5001 XY= -0.0032 XZ= 0.5880 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0195 YYY= 0.6046 ZZZ= 0.0000 XYY= -0.0135 XXY= -7.6820 XXZ= -0.0015 XZZ= 0.0010 YZZ= -1.1670 YYZ= 0.0016 XYZ= 0.9343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2055 YYYY= -258.7897 ZZZZ= -99.8146 XXXY= -0.2408 XXXZ= 37.9928 YYYX= -0.1153 YYYZ= 0.0297 ZZZX= 28.6631 ZZZY= 0.0248 XXYY= -131.7696 XXZZ= -117.7557 YYZZ= -63.0229 XXYZ= 0.0127 YYXZ= 11.5273 ZZXY= -0.0463 N-N= 2.192352241342D+02 E-N=-9.767317284977D+02 KE= 2.312753289163D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 -0.014 52.553 -4.475 -0.004 52.012 This type of calculation cannot be archived. WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 14 minutes 14.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 13:01:19 2013.