Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2015 ****************************************** %chk=D:\Physical Computational\Chair TS\IRC\chair irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=2,75=-5,140=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 irc --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00004 1.01036 1.20637 H 0.5231 1.20744 2.1258 H -1.06498 1.13085 1.2788 C 0.6273 1.29555 -0.00002 H 1.69596 1.41984 -0.00007 C -0.00004 1.01038 -1.20636 H 0.52294 1.20744 -2.12583 H -1.06506 1.13077 -1.27868 C -0.00004 -1.01036 1.20637 H -0.5231 -1.20744 2.1258 H 1.06498 -1.13085 1.2788 C -0.6273 -1.29555 -0.00002 H -1.69596 -1.41984 -0.00007 C 0.00004 -1.01038 -1.20636 H -0.52294 -1.20744 -2.12583 H 1.06506 -1.13077 -1.27868 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 0.000037 1.010363 1.206371 2 1 0 0.523096 1.207444 2.125800 3 1 0 -1.064975 1.130855 1.278801 4 6 0 0.627299 1.295554 -0.000018 5 1 0 1.695957 1.419843 -0.000067 6 6 0 -0.000037 1.010379 -1.206356 7 1 0 0.522941 1.207443 -2.125833 8 1 0 -1.065061 1.130773 -1.278684 9 6 0 -0.000037 -1.010363 1.206371 10 1 0 -0.523096 -1.207444 2.125800 11 1 0 1.064975 -1.130855 1.278801 12 6 0 -0.627299 -1.295554 -0.000018 13 1 0 -1.695957 -1.419843 -0.000067 14 6 0 0.000037 -1.010379 -1.206356 15 1 0 -0.522941 -1.207443 -2.125833 16 1 0 1.065061 -1.130773 -1.278684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801456 0.000000 4 C 1.389304 2.130193 2.127509 0.000000 5 H 2.121158 2.437217 3.056430 1.075861 0.000000 6 C 2.412727 3.378723 2.706402 1.389290 2.121129 7 H 3.378735 4.251633 3.757509 2.130198 2.437204 8 H 2.706369 3.757477 2.557485 2.127492 3.056410 9 C 2.020726 2.457170 2.392520 2.676972 3.199655 10 H 2.457170 2.631768 2.545326 3.479585 4.043036 11 H 2.392520 2.545326 3.106770 2.777481 2.922277 12 C 2.676972 3.479585 2.777481 2.878864 3.573640 13 H 3.199655 4.043036 2.922277 3.573640 4.423675 14 C 3.147165 4.036780 3.448933 2.676945 3.199571 15 H 4.036800 5.000226 4.165690 3.479531 4.042898 16 H 3.448802 4.165513 4.024021 2.777352 2.922077 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801469 0.000000 9 C 3.147165 4.036800 3.448802 0.000000 10 H 4.036780 5.000226 4.165513 1.076002 0.000000 11 H 3.448933 4.165690 4.024021 1.074251 1.801456 12 C 2.676945 3.479531 2.777352 1.389304 2.130193 13 H 3.199571 4.042898 2.922077 2.121158 2.437217 14 C 2.020758 2.457153 2.392529 2.412727 3.378723 15 H 2.457153 2.631643 2.545351 3.378735 4.251633 16 H 2.392529 2.545351 3.106768 2.706369 3.757477 11 12 13 14 15 11 H 0.000000 12 C 2.127509 0.000000 13 H 3.056430 1.075861 0.000000 14 C 2.706402 1.389290 2.121129 0.000000 15 H 3.757509 2.130198 2.437204 1.076001 0.000000 16 H 2.557485 2.127492 3.056410 1.074245 1.801469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5895640 4.0334633 2.4711551 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 231.7447460751 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.619322320 A.U. after 10 cycles NFock= 10 Conv=0.54D-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= 4.65D-02 9.95D-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 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-08 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-10 5.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 3.61D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48824 1.61273 1.62752 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372914 0.387630 0.397061 0.438472 -0.042396 -0.112719 2 H 0.387630 0.471788 -0.024087 -0.044486 -0.002380 0.003382 3 H 0.397061 -0.024087 0.474376 -0.049697 0.002274 0.000558 4 C 0.438472 -0.044486 -0.049697 5.303578 0.407692 0.438495 5 H -0.042396 -0.002380 0.002274 0.407692 0.468775 -0.042400 6 C -0.112719 0.003382 0.000558 0.438495 -0.042400 5.372937 7 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 8 H 0.000558 -0.000042 0.001850 -0.049699 0.002274 0.397063 9 C 0.093361 -0.010549 -0.020978 -0.055771 0.000219 -0.018448 10 H -0.010549 -0.000291 -0.000563 0.001084 -0.000016 0.000187 11 H -0.020978 -0.000563 0.000957 -0.006375 0.000397 0.000460 12 C -0.055771 0.001084 -0.006375 -0.052703 0.000010 -0.055773 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C -0.018448 0.000187 0.000460 -0.055773 0.000218 0.093317 15 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 16 H 0.000460 -0.000011 -0.000005 -0.006377 0.000397 -0.020977 7 8 9 10 11 12 1 C 0.003382 0.000558 0.093361 -0.010549 -0.020978 -0.055771 2 H -0.000062 -0.000042 -0.010549 -0.000291 -0.000563 0.001084 3 H -0.000042 0.001850 -0.020978 -0.000563 0.000957 -0.006375 4 C -0.044485 -0.049699 -0.055771 0.001084 -0.006375 -0.052703 5 H -0.002379 0.002274 0.000219 -0.000016 0.000397 0.000010 6 C 0.387631 0.397063 -0.018448 0.000187 0.000460 -0.055773 7 H 0.471777 -0.024084 0.000187 0.000000 -0.000011 0.001084 8 H -0.024084 0.474370 0.000460 -0.000011 -0.000005 -0.006377 9 C 0.000187 0.000460 5.372914 0.387630 0.397061 0.438472 10 H 0.000000 -0.000011 0.387630 0.471788 -0.024087 -0.044486 11 H -0.000011 -0.000005 0.397061 -0.024087 0.474376 -0.049697 12 C 0.001084 -0.006377 0.438472 -0.044486 -0.049697 5.303578 13 H -0.000016 0.000397 -0.042396 -0.002380 0.002274 0.407692 14 C -0.010548 -0.020977 -0.112719 0.003382 0.000558 0.438495 15 H -0.000291 -0.000563 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000563 0.000957 0.000558 -0.000042 0.001850 -0.049699 13 14 15 16 1 C 0.000219 -0.018448 0.000187 0.000460 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000397 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055773 0.001084 -0.006377 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093317 -0.010548 -0.020977 7 H -0.000016 -0.010548 -0.000291 -0.000563 8 H 0.000397 -0.020977 -0.000563 0.000957 9 C -0.042396 -0.112719 0.003382 0.000558 10 H -0.002380 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000558 -0.000042 0.001850 12 C 0.407692 0.438495 -0.044485 -0.049699 13 H 0.468775 -0.042400 -0.002379 0.002274 14 C -0.042400 5.372937 0.387631 0.397063 15 H -0.002379 0.387631 0.471777 -0.024084 16 H 0.002274 0.397063 -0.024084 0.474370 Mulliken charges: 1 1 C -0.433383 2 H 0.218415 3 H 0.223824 4 C -0.225049 5 H 0.207327 6 C -0.433383 7 H 0.218421 8 H 0.223827 9 C -0.433383 10 H 0.218415 11 H 0.223824 12 C -0.225049 13 H 0.207327 14 C -0.433383 15 H 0.218421 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017722 6 C 0.008865 9 C 0.008857 12 C -0.017722 14 C 0.008865 APT charges: 1 1 C -0.980282 2 H 0.531841 3 H 0.401639 4 C -0.373844 5 H 0.467416 6 C -0.980227 7 H 0.531845 8 H 0.401613 9 C -0.980282 10 H 0.531841 11 H 0.401639 12 C -0.373844 13 H 0.467416 14 C -0.980227 15 H 0.531845 16 H 0.401613 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046803 4 C 0.093572 6 C -0.046769 9 C -0.046803 12 C 0.093572 14 C -0.046769 Electronic spatial extent (au): = 569.9677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8881 ZZ= -35.6386 XY= -0.0803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5986 YY= -5.9240 ZZ= 3.3255 XY= -0.0803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7097 YYYY= -393.4523 ZZZZ= -308.3066 XXXY= -29.5234 XXXZ= 0.0000 YYYX= -34.8357 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9801 XXZZ= -69.6026 YYZZ= -110.7345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9824 N-N= 2.317447460751D+02 E-N=-1.001829456687D+03 KE= 2.312256927474D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.670 10.853 59.064 0.000 0.000 69.211 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 -0.000000361 -0.000041098 -0.000049097 2 1 0.000000378 0.000018698 -0.000015439 3 1 0.000005249 -0.000008992 -0.000026200 4 6 0.000022495 0.000016300 -0.000004524 5 1 -0.000000582 -0.000004176 0.000002134 6 6 0.000004827 -0.000031703 0.000054438 7 1 0.000000109 0.000021110 0.000015731 8 1 0.000002290 -0.000007889 0.000022956 9 6 0.000000361 0.000041098 -0.000049097 10 1 -0.000000378 -0.000018698 -0.000015439 11 1 -0.000005249 0.000008992 -0.000026200 12 6 -0.000022495 -0.000016300 -0.000004524 13 1 0.000000582 0.000004176 0.000002134 14 6 -0.000004827 0.000031703 0.000054438 15 1 -0.000000109 -0.000021110 0.000015731 16 1 -0.000002290 0.000007889 0.000022956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054438 RMS 0.000021963 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 -0.002636 0.987517 1.209858 2 1 0 0.521026 1.208084 2.124689 3 1 0 -1.065005 1.141758 1.281202 4 6 0 0.627299 1.295554 -0.006964 5 1 0 1.695957 1.419845 -0.002949 6 6 0 0.002634 1.033225 -1.202870 7 1 0 0.525010 1.206800 -2.126944 8 1 0 -1.065029 1.119871 -1.276283 9 6 0 0.002636 -0.987517 1.209858 10 1 0 -0.521026 -1.208084 2.124689 11 1 0 1.065005 -1.141758 1.281202 12 6 0 -0.627299 -1.295554 -0.006964 13 1 0 -1.695957 -1.419845 -0.002949 14 6 0 -0.002634 -1.033225 -1.202870 15 1 0 -0.525010 -1.206800 -2.126944 16 1 0 1.065029 -1.119871 -1.276283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076934 0.000000 3 H 1.075876 1.797600 0.000000 4 C 1.404407 2.136092 2.132350 0.000000 5 H 2.131437 2.439702 3.057660 1.075869 0.000000 6 C 2.413166 3.372232 2.705965 1.374486 2.111072 7 H 3.385372 4.251635 3.761361 2.124301 2.434720 8 H 2.706860 3.753660 2.557579 2.122736 3.055226 9 C 1.975041 2.434401 2.383015 2.661442 3.183336 10 H 2.434401 2.631301 2.555219 3.482930 4.043249 11 H 2.383015 2.555219 3.122722 2.791317 2.934102 12 C 2.661442 3.482930 2.791317 2.878864 3.573643 13 H 3.183336 4.043249 2.934102 3.573643 4.423676 14 C 3.147166 4.046027 3.468400 2.692623 3.215987 15 H 4.027673 5.000224 4.174061 3.476192 4.042687 16 H 3.429561 4.157153 4.024021 2.763522 2.910258 6 7 8 9 10 6 C 0.000000 7 H 1.075601 0.000000 8 H 1.073686 1.805383 0.000000 9 C 3.147166 4.027673 3.429561 0.000000 10 H 4.046027 5.000224 4.157153 1.076934 0.000000 11 H 3.468400 4.174061 4.024021 1.075876 1.797600 12 C 2.692623 3.476192 2.763522 1.404407 2.136092 13 H 3.215987 4.042687 2.910258 2.131437 2.439702 14 C 2.066457 2.479927 2.402060 2.413166 3.372232 15 H 2.479927 2.632112 2.535477 3.385372 4.251635 16 H 2.402060 2.535477 3.090888 2.706860 3.753660 11 12 13 14 15 11 H 0.000000 12 C 2.132350 0.000000 13 H 3.057660 1.075869 0.000000 14 C 2.705965 1.374486 2.111072 0.000000 15 H 3.761361 2.124301 2.434720 1.075601 0.000000 16 H 2.557579 2.122736 3.055226 1.073686 1.805383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5894691 4.0326299 2.4708259 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 231.7435497854 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000012 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.620548845 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= 4.62D-02 9.91D-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= 1.56D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-08 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-10 6.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 3.65D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.001728782 -0.012697843 0.002290485 2 1 -0.000160976 0.000056548 -0.000208669 3 1 0.000351276 0.000313178 0.000041086 4 6 0.000377884 -0.000015232 -0.003561304 5 1 -0.000002282 0.000047867 -0.000131349 6 6 0.001071457 0.012662322 0.001280652 7 1 0.000025122 0.000075642 0.000105852 8 1 0.000357965 -0.000610212 0.000183249 9 6 0.001728782 0.012697843 0.002290485 10 1 0.000160976 -0.000056548 -0.000208669 11 1 -0.000351276 -0.000313178 0.000041086 12 6 -0.000377884 0.000015232 -0.003561304 13 1 0.000002281 -0.000047867 -0.000131349 14 6 -0.001071457 -0.012662322 0.001280652 15 1 -0.000025122 -0.000075642 0.000105852 16 1 -0.000357965 0.000610212 0.000183249 ------------------------------------------------------------------- Cartesian Forces: Max 0.012697843 RMS 0.003798496 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 = 0.000006109 at pt 1 Maximum DWI gradient std dev = 0.024378274 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005220 0.964422 1.213630 2 1 0 0.518471 1.209379 2.123249 3 1 0 -1.063963 1.149586 1.282818 4 6 0 0.627790 1.295433 -0.013479 5 1 0 1.696178 1.421502 -0.005594 6 6 0 0.005163 1.056058 -1.200105 7 1 0 0.526528 1.209121 -2.127753 8 1 0 -1.063917 1.107754 -1.273268 9 6 0 0.005220 -0.964422 1.213630 10 1 0 -0.518471 -1.209379 2.123249 11 1 0 1.063963 -1.149586 1.282818 12 6 0 -0.627790 -1.295433 -0.013479 13 1 0 -1.696178 -1.421502 -0.005594 14 6 0 -0.005163 -1.056058 -1.200105 15 1 0 -0.526528 -1.209121 -2.127753 16 1 0 1.063917 -1.107754 -1.273268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077805 0.000000 3 H 1.077038 1.792763 0.000000 4 C 1.419882 2.141253 2.136279 0.000000 5 H 2.142471 2.442123 3.058156 1.075829 0.000000 6 C 2.415496 3.366255 2.704937 1.361266 2.102364 7 H 3.392267 4.251010 3.763668 2.118457 2.432436 8 H 2.706667 3.748414 2.556428 2.117585 3.053450 9 C 1.928872 2.411689 2.370015 2.645815 3.168356 10 H 2.411689 2.631660 2.562929 3.486202 4.044524 11 H 2.370015 2.562929 3.132773 2.801563 2.944519 12 C 2.645815 3.486202 2.801563 2.879075 3.575279 13 H 3.168356 4.044524 2.944519 3.575279 4.426143 14 C 3.147769 4.055993 3.485804 2.708915 3.234148 15 H 4.020061 5.001218 4.181426 3.474967 4.045263 16 H 3.409051 4.147644 4.019582 2.748197 2.898946 6 7 8 9 10 6 C 0.000000 7 H 1.075073 0.000000 8 H 1.072827 1.808296 0.000000 9 C 3.147769 4.020061 3.409051 0.000000 10 H 4.055993 5.001218 4.147644 1.077805 0.000000 11 H 3.485804 4.181426 4.019582 1.077038 1.792763 12 C 2.708915 3.474967 2.748197 1.419882 2.141253 13 H 3.234148 4.045263 2.898946 2.142471 2.442123 14 C 2.112141 2.504847 2.410061 2.415496 3.366255 15 H 2.504847 2.637578 2.527220 3.392267 4.251010 16 H 2.410061 2.527220 3.071833 2.706667 3.748414 11 12 13 14 15 11 H 0.000000 12 C 2.136279 0.000000 13 H 3.058156 1.075829 0.000000 14 C 2.704937 1.361266 2.102364 0.000000 15 H 3.763668 2.118457 2.432436 1.075073 0.000000 16 H 2.556428 2.117585 3.053450 1.072827 1.808296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5877964 4.0303721 2.4692401 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 231.7359199236 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.623970742 A.U. after 10 cycles NFock= 10 Conv=0.72D-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= 4.56D-02 9.54D-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= 1.54D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 6.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.31D-08 6.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-10 6.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 3.70D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.002587072 -0.023014091 0.003794694 2 1 -0.000269195 -0.000022459 -0.000254708 3 1 0.000349407 0.000454871 0.000127416 4 6 0.000701598 -0.000162586 -0.005624578 5 1 0.000009534 0.000169021 -0.000213253 6 6 0.001944272 0.022931786 0.001892174 7 1 0.000081634 0.000342706 0.000016592 8 1 0.000442434 -0.000975282 0.000261664 9 6 0.002587072 0.023014091 0.003794695 10 1 0.000269195 0.000022459 -0.000254709 11 1 -0.000349407 -0.000454871 0.000127416 12 6 -0.000701598 0.000162586 -0.005624578 13 1 -0.000009534 -0.000169021 -0.000213253 14 6 -0.001944272 -0.022931786 0.001892174 15 1 -0.000081634 -0.000342706 0.000016592 16 1 -0.000442434 0.000975282 0.000261664 ------------------------------------------------------------------- Cartesian Forces: Max 0.023014091 RMS 0.006825259 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 = 0.000017067 at pt 18 Maximum DWI gradient std dev = 0.017221223 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 = 0.62861 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007559 0.941151 1.217284 2 1 0 0.515875 1.208854 2.121713 3 1 0 -1.062349 1.154605 1.284418 4 6 0 0.628459 1.295199 -0.019055 5 1 0 1.696436 1.424026 -0.007747 6 6 0 0.007418 1.079173 -1.198160 7 1 0 0.527867 1.214814 -2.128592 8 1 0 -1.062094 1.096653 -1.270611 9 6 0 0.007559 -0.941151 1.217284 10 1 0 -0.515875 -1.208854 2.121713 11 1 0 1.062349 -1.154605 1.284418 12 6 0 -0.628459 -1.295199 -0.019055 13 1 0 -1.696436 -1.424026 -0.007747 14 6 0 -0.007418 -1.079173 -1.198160 15 1 0 -0.527867 -1.214814 -2.128592 16 1 0 1.062094 -1.096653 -1.270611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078721 0.000000 3 H 1.078264 1.787400 0.000000 4 C 1.434714 2.145465 2.139542 0.000000 5 H 2.153478 2.444304 3.058296 1.075779 0.000000 6 C 2.419430 3.361086 2.704308 1.350054 2.094944 7 H 3.399480 4.250327 3.765774 2.113463 2.430496 8 H 2.706630 3.743052 2.555686 2.112766 3.051473 9 C 1.882362 2.387236 2.354019 2.629699 3.153898 10 H 2.387236 2.628653 2.566249 3.487502 4.044871 11 H 2.354019 2.566249 3.137960 2.808709 2.953150 12 C 2.629699 3.487502 2.808709 2.879237 3.577632 13 H 3.153898 4.044871 2.953150 3.577632 4.429784 14 C 3.148980 4.065766 3.502262 2.726219 3.253645 15 H 4.014199 5.002865 4.189088 3.476694 4.050801 16 H 3.389163 4.137823 4.013676 2.734115 2.889816 6 7 8 9 10 6 C 0.000000 7 H 1.074696 0.000000 8 H 1.072106 1.810544 0.000000 9 C 3.148980 4.014199 3.389163 0.000000 10 H 4.065766 5.002865 4.137823 1.078721 0.000000 11 H 3.502262 4.189088 4.013676 1.078264 1.787400 12 C 2.726219 3.476694 2.734115 1.434714 2.145465 13 H 3.253645 4.050801 2.889816 2.153478 2.444304 14 C 2.158397 2.532708 2.419051 2.419430 3.361086 15 H 2.532708 2.649088 2.522778 3.399480 4.250327 16 H 2.419051 2.522778 3.053320 2.706630 3.743052 11 12 13 14 15 11 H 0.000000 12 C 2.139542 0.000000 13 H 3.058296 1.075779 0.000000 14 C 2.704308 1.350054 2.094944 0.000000 15 H 3.765774 2.113463 2.430496 1.074696 0.000000 16 H 2.555686 2.112766 3.051473 1.072106 1.810544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5845364 4.0263427 2.4663974 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 231.7144872266 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.628963772 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= 4.48D-02 8.95D-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= 1.50D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-08 6.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-10 5.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-12 3.86D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 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 -0.002864524 -0.029630933 0.004474179 2 1 -0.000330621 -0.000212701 -0.000271882 3 1 0.000380474 0.000266169 0.000144699 4 6 0.001128862 -0.000387576 -0.006006985 5 1 0.000024318 0.000321314 -0.000202261 6 6 0.002266934 0.029623912 0.001598288 7 1 0.000099436 0.000883899 -0.000032768 8 1 0.000517394 -0.001088124 0.000296730 9 6 0.002864524 0.029630933 0.004474179 10 1 0.000330621 0.000212701 -0.000271882 11 1 -0.000380474 -0.000266169 0.000144699 12 6 -0.001128862 0.000387576 -0.006006985 13 1 -0.000024318 -0.000321314 -0.000202261 14 6 -0.002266934 -0.029623912 0.001598289 15 1 -0.000099436 -0.000883899 -0.000032768 16 1 -0.000517394 0.001088124 0.000296730 ------------------------------------------------------------------- Cartesian Forces: Max 0.029630933 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 = 0.000017505 at pt 28 Maximum DWI gradient std dev = 0.010880601 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 = 0.94285 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009584 0.917818 1.220595 2 1 0 0.513179 1.206175 2.120163 3 1 0 -1.060350 1.156171 1.285694 4 6 0 0.629347 1.294815 -0.023527 5 1 0 1.696761 1.427535 -0.009132 6 6 0 0.009378 1.102561 -1.196988 7 1 0 0.528929 1.225278 -2.129407 8 1 0 -1.059672 1.087260 -1.268271 9 6 0 0.009584 -0.917818 1.220595 10 1 0 -0.513179 -1.206175 2.120163 11 1 0 1.060350 -1.156171 1.285694 12 6 0 -0.629347 -1.294815 -0.023527 13 1 0 -1.696761 -1.427535 -0.009132 14 6 0 -0.009378 -1.102561 -1.196988 15 1 0 -0.528929 -1.225278 -2.129407 16 1 0 1.059672 -1.087260 -1.268271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079654 0.000000 3 H 1.079425 1.781806 0.000000 4 C 1.448517 2.148665 2.142045 0.000000 5 H 2.164175 2.446173 3.058083 1.075730 0.000000 6 C 2.424706 3.356790 2.703867 1.341019 2.088988 7 H 3.406911 4.249642 3.767426 2.109419 2.429055 8 H 2.706631 3.737578 2.554895 2.108377 3.049450 9 C 1.835735 2.360969 2.334614 2.612985 3.139980 10 H 2.360969 2.621611 2.564452 3.486506 4.044028 11 H 2.334614 2.564452 3.137561 2.811966 2.959245 12 C 2.612985 3.486506 2.811966 2.879322 3.580807 13 H 3.139980 4.044028 2.959245 3.580807 4.434797 14 C 3.150657 4.075146 3.517118 2.744521 3.274645 15 H 4.010622 5.005677 4.197216 3.482413 4.060379 16 H 3.370178 4.127952 4.006271 2.721920 2.883662 6 7 8 9 10 6 C 0.000000 7 H 1.074429 0.000000 8 H 1.071533 1.812252 0.000000 9 C 3.150657 4.010622 3.370178 0.000000 10 H 4.075146 5.005677 4.127952 1.079654 0.000000 11 H 3.517118 4.197216 4.006271 1.079425 1.781806 12 C 2.744521 3.482413 2.721920 1.448517 2.148665 13 H 3.274645 4.060379 2.883662 2.164175 2.446173 14 C 2.205202 2.564764 2.429715 2.424706 3.356790 15 H 2.564764 2.669136 2.524098 3.406911 4.249642 16 H 2.429715 2.524098 3.036471 2.706631 3.737578 11 12 13 14 15 11 H 0.000000 12 C 2.142045 0.000000 13 H 3.058083 1.075730 0.000000 14 C 2.703867 1.341019 2.088988 0.000000 15 H 3.767426 2.109419 2.429055 1.074429 0.000000 16 H 2.554895 2.108377 3.049450 1.071533 1.812252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5803887 4.0201714 2.4624128 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 231.6821851935 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000005 Rot= 1.000000 0.000000 0.000000 -0.000098 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.634829988 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= 4.41D-02 8.27D-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= 1.47D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 5.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.30D-08 5.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 5.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-12 3.96D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 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 -0.002650729 -0.032431944 0.004328532 2 1 -0.000361171 -0.000498336 -0.000261513 3 1 0.000386809 -0.000100222 0.000120864 4 6 0.001492004 -0.000667814 -0.005136205 5 1 0.000034161 0.000471123 -0.000111626 6 6 0.002175215 0.032950675 0.000865514 7 1 0.000094700 0.001590385 -0.000067735 8 1 0.000573254 -0.000949599 0.000262170 9 6 0.002650729 0.032431943 0.004328532 10 1 0.000361171 0.000498336 -0.000261513 11 1 -0.000386810 0.000100222 0.000120864 12 6 -0.001492004 0.000667814 -0.005136204 13 1 -0.000034161 -0.000471123 -0.000111626 14 6 -0.002175214 -0.032950675 0.000865514 15 1 -0.000094700 -0.001590385 -0.000067736 16 1 -0.000573254 0.000949599 0.000262170 ------------------------------------------------------------------- Cartesian Forces: Max 0.032950675 RMS 0.009579868 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 = 0.000014764 at pt 33 Maximum DWI gradient std dev = 0.007881040 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 = 1.25708 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011274 0.894758 1.223421 2 1 0 0.510400 1.201091 2.118725 3 1 0 -1.058196 1.154278 1.286571 4 6 0 0.630414 1.294253 -0.026873 5 1 0 1.697107 1.432047 -0.009497 6 6 0 0.011076 1.126274 -1.196475 7 1 0 0.529761 1.241466 -2.130150 8 1 0 -1.056738 1.080203 -1.266519 9 6 0 0.011274 -0.894758 1.223421 10 1 0 -0.510400 -1.201091 2.118725 11 1 0 1.058196 -1.154278 1.286571 12 6 0 -0.630414 -1.294253 -0.026873 13 1 0 -1.697107 -1.432047 -0.009497 14 6 0 -0.011076 -1.126274 -1.196475 15 1 0 -0.529761 -1.241466 -2.130150 16 1 0 1.056738 -1.080203 -1.266519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080534 0.000000 3 H 1.080455 1.776278 0.000000 4 C 1.461026 2.150971 2.143859 0.000000 5 H 2.174243 2.447641 3.057555 1.075696 0.000000 6 C 2.431049 3.353428 2.703636 1.334078 2.084493 7 H 3.414581 4.249111 3.768712 2.106345 2.428206 8 H 2.706878 3.732347 2.554165 2.104524 3.047549 9 C 1.789659 2.333084 2.312207 2.595832 3.126683 10 H 2.333084 2.610080 2.557406 3.483073 4.041762 11 H 2.312207 2.557406 3.131859 2.811305 2.962614 12 C 2.595832 3.483073 2.811305 2.879245 3.584741 13 H 3.126683 4.041762 2.962614 3.584741 4.441140 14 C 3.152851 4.084008 3.530283 2.763771 3.297243 15 H 4.009829 5.010086 4.206283 3.492800 4.074774 16 H 3.352748 4.118576 3.998014 2.712289 2.881245 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.071100 1.813517 0.000000 9 C 3.152851 4.009829 3.352748 0.000000 10 H 4.084008 5.010086 4.118576 1.080534 0.000000 11 H 3.530283 4.206283 3.998014 1.080455 1.776278 12 C 2.763771 3.492800 2.712289 1.461026 2.150971 13 H 3.297243 4.074774 2.881245 2.174243 2.447641 14 C 2.252657 2.602009 2.442714 2.431049 3.353428 15 H 2.602009 2.699545 2.532531 3.414581 4.249111 16 H 2.442714 2.532531 3.022272 2.706878 3.732347 11 12 13 14 15 11 H 0.000000 12 C 2.143859 0.000000 13 H 3.057555 1.075696 0.000000 14 C 2.703636 1.334078 2.084493 0.000000 15 H 3.768712 2.106345 2.428206 1.074268 0.000000 16 H 2.554165 2.104524 3.047549 1.071100 1.813517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5758476 4.0111341 2.4572177 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 231.6370157549 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.640981644 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= 4.35D-02 7.58D-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= 1.43D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 5.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-08 5.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-12 3.59D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.002182473 -0.031933733 0.003580232 2 1 -0.000363177 -0.000776654 -0.000223609 3 1 0.000356090 -0.000478545 0.000072427 4 6 0.001688891 -0.000932545 -0.003718534 5 1 0.000032609 0.000593283 0.000025867 6 6 0.001929939 0.033709731 0.000166011 7 1 0.000081985 0.002328102 -0.000072139 8 1 0.000597336 -0.000643063 0.000169744 9 6 0.002182473 0.031933733 0.003580232 10 1 0.000363178 0.000776654 -0.000223610 11 1 -0.000356090 0.000478545 0.000072427 12 6 -0.001688891 0.000932545 -0.003718533 13 1 -0.000032609 -0.000593283 0.000025867 14 6 -0.001929939 -0.033709731 0.000166012 15 1 -0.000081985 -0.002328102 -0.000072139 16 1 -0.000597336 0.000643064 0.000169744 ------------------------------------------------------------------- Cartesian Forces: Max 0.033709731 RMS 0.009580195 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= -0.0033179694 Current lowest Hessian eigenvalue = 0.0004375816 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011628 at pt 45 Maximum DWI gradient std dev = 0.006452909 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57128 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012650 0.872478 1.225644 2 1 0 0.507557 1.193793 2.117486 3 1 0 -1.056116 1.149365 1.286972 4 6 0 0.631602 1.293521 -0.029179 5 1 0 1.697401 1.437564 -0.008648 6 6 0 0.012597 1.150445 -1.196426 7 1 0 0.530466 1.264135 -2.130655 8 1 0 -1.053363 1.075973 -1.265622 9 6 0 0.012650 -0.872478 1.225644 10 1 0 -0.507557 -1.193793 2.117486 11 1 0 1.056116 -1.149365 1.286972 12 6 0 -0.631602 -1.293521 -0.029179 13 1 0 -1.697401 -1.437564 -0.008648 14 6 0 -0.012597 -1.150445 -1.196426 15 1 0 -0.530466 -1.264135 -2.130655 16 1 0 1.053363 -1.075973 -1.265622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081314 0.000000 3 H 1.081318 1.771101 0.000000 4 C 1.472046 2.152557 2.145093 0.000000 5 H 2.183363 2.448591 3.056721 1.075685 0.000000 6 C 2.438099 3.350951 2.703593 1.328948 2.081302 7 H 3.422443 4.248785 3.769693 2.104114 2.427906 8 H 2.707563 3.727703 2.553650 2.101244 3.045888 9 C 1.745138 2.304297 2.287765 2.578611 3.114186 10 H 2.304297 2.594421 2.545792 3.477439 4.038109 11 H 2.287765 2.545792 3.121807 2.807162 2.963458 12 C 2.578611 3.477439 2.807162 2.878971 3.589360 13 H 3.114186 4.038109 2.963458 3.589360 4.448713 14 C 3.155731 4.092434 3.541937 2.783959 3.321551 15 H 4.012230 5.016532 4.216807 3.508306 4.094568 16 H 3.337552 4.110372 3.989707 2.705768 2.883165 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.070796 1.814442 0.000000 9 C 3.155731 4.012230 3.337552 0.000000 10 H 4.092434 5.016532 4.110372 1.081314 0.000000 11 H 3.541937 4.216807 3.989707 1.081318 1.771101 12 C 2.783959 3.508306 2.705768 1.472046 2.152557 13 H 3.321551 4.094568 2.883165 2.183363 2.448591 14 C 2.301027 2.645353 2.458641 2.438099 3.350951 15 H 2.645353 2.741846 2.549080 3.422443 4.248785 16 H 2.458641 2.549080 3.011505 2.707563 3.727703 11 12 13 14 15 11 H 0.000000 12 C 2.145093 0.000000 13 H 3.056721 1.075685 0.000000 14 C 2.703593 1.328948 2.081302 0.000000 15 H 3.769693 2.104114 2.427906 1.074196 0.000000 16 H 2.553650 2.101244 3.045888 1.070796 1.814442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5715748 3.9980500 2.4506240 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 231.5743199054 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.646988913 A.U. after 11 cycles NFock= 11 Conv=0.18D-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= 4.30D-02 6.93D-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= 1.40D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-08 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-10 4.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.68D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.001674401 -0.028828936 0.002513883 2 1 -0.000344764 -0.000951805 -0.000173776 3 1 0.000292845 -0.000742997 0.000011187 4 6 0.001705715 -0.001080812 -0.002293323 5 1 0.000018608 0.000675488 0.000173967 6 6 0.001715568 0.032753040 -0.000242421 7 1 0.000073139 0.002975217 -0.000033136 8 1 0.000591942 -0.000265084 0.000043620 9 6 0.001674401 0.028828936 0.002513883 10 1 0.000344764 0.000951805 -0.000173776 11 1 -0.000292845 0.000742997 0.000011187 12 6 -0.001705715 0.001080812 -0.002293323 13 1 -0.000018608 -0.000675488 0.000173967 14 6 -0.001715568 -0.032753040 -0.000242421 15 1 -0.000073139 -0.002975217 -0.000033136 16 1 -0.000591942 0.000265084 0.000043620 ------------------------------------------------------------------- Cartesian Forces: Max 0.032753040 RMS 0.008983299 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 = 0.000008715 at pt 33 Maximum DWI gradient std dev = 0.005514557 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88546 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013777 0.851663 1.227168 2 1 0 0.504652 1.184933 2.116452 3 1 0 -1.054317 1.142270 1.286788 4 6 0 0.632857 1.292697 -0.030584 5 1 0 1.697571 1.444087 -0.006456 6 6 0 0.014063 1.175308 -1.196612 7 1 0 0.531209 1.293852 -2.130635 8 1 0 -1.049583 1.074957 -1.265820 9 6 0 0.013777 -0.851663 1.227168 10 1 0 -0.504652 -1.184933 2.116452 11 1 0 1.054317 -1.142270 1.286788 12 6 0 -0.632857 -1.292697 -0.030584 13 1 0 -1.697571 -1.444087 -0.006456 14 6 0 -0.014063 -1.175308 -1.196612 15 1 0 -0.531209 -1.293852 -2.130635 16 1 0 1.049583 -1.074957 -1.265820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081972 0.000000 3 H 1.082003 1.766507 0.000000 4 C 1.481414 2.153558 2.145845 0.000000 5 H 2.191234 2.448868 3.055562 1.075694 0.000000 6 C 2.445452 3.349204 2.703665 1.325258 2.079162 7 H 3.430362 4.248567 3.770364 2.102510 2.427984 8 H 2.708827 3.723910 2.553499 2.098529 3.044521 9 C 1.703549 2.275853 2.262775 2.561929 3.102815 10 H 2.275853 2.575841 2.531077 3.470208 4.033394 11 H 2.262775 2.531077 3.108933 2.800386 2.962347 12 C 2.561929 3.470208 2.800386 2.878593 3.594644 13 H 3.102815 4.033394 2.962347 3.594644 4.457414 14 C 3.159640 4.100756 3.552545 2.805205 3.347744 15 H 4.018185 5.025449 4.229316 3.529235 4.120183 16 H 3.325296 4.104122 3.982248 2.702824 2.889891 6 7 8 9 10 6 C 0.000000 7 H 1.074193 0.000000 8 H 1.070608 1.815138 0.000000 9 C 3.159640 4.018185 3.325296 0.000000 10 H 4.100756 5.025449 4.104122 1.081972 0.000000 11 H 3.552545 4.229316 3.982248 1.082003 1.766507 12 C 2.805205 3.529235 2.702824 1.481414 2.153558 13 H 3.347744 4.120183 2.889891 2.191234 2.448868 14 C 2.350784 2.695639 2.478061 2.445452 3.349204 15 H 2.695639 2.797310 2.574466 3.430362 4.248567 16 H 2.478061 2.574466 3.004769 2.708827 3.723910 11 12 13 14 15 11 H 0.000000 12 C 2.145845 0.000000 13 H 3.055562 1.075694 0.000000 14 C 2.703665 1.325258 2.079162 0.000000 15 H 3.770364 2.102510 2.427984 1.074193 0.000000 16 H 2.553499 2.098529 3.044521 1.070608 1.815138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5682895 3.9791721 2.4422501 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 231.4826835000 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000033 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.652563077 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= 4.27D-02 6.35D-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= 1.37D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 5.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-08 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.34D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.27D-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 -0.001261046 -0.023861292 0.001376554 2 1 -0.000314766 -0.000969898 -0.000128851 3 1 0.000210376 -0.000836194 -0.000055441 4 6 0.001590719 -0.001005501 -0.001137072 5 1 -0.000002997 0.000714506 0.000302939 6 6 0.001612850 0.030753803 -0.000322366 7 1 0.000073098 0.003443060 0.000053469 8 1 0.000565051 0.000110544 -0.000089233 9 6 0.001261046 0.023861292 0.001376555 10 1 0.000314767 0.000969898 -0.000128851 11 1 -0.000210376 0.000836194 -0.000055441 12 6 -0.001590719 0.001005501 -0.001137072 13 1 0.000002998 -0.000714506 0.000302939 14 6 -0.001612849 -0.030753803 -0.000322365 15 1 -0.000073098 -0.003443060 0.000053469 16 1 -0.000565051 -0.000110544 -0.000089233 ------------------------------------------------------------------- Cartesian Forces: Max 0.030753803 RMS 0.008012464 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 = 0.005025499 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 = 2.19959 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014749 0.833201 1.227925 2 1 0 0.501665 1.175591 2.115557 3 1 0 -1.052984 1.134125 1.285867 4 6 0 0.634147 1.291967 -0.031242 5 1 0 1.697573 1.451606 -0.002874 6 6 0 0.015614 1.201144 -1.196814 7 1 0 0.532208 1.330913 -2.129699 8 1 0 -1.045406 1.077512 -1.267294 9 6 0 0.014749 -0.833201 1.227925 10 1 0 -0.501665 -1.175591 2.115557 11 1 0 1.052984 -1.134125 1.285867 12 6 0 -0.634147 -1.291967 -0.031242 13 1 0 -1.697573 -1.451606 -0.002874 14 6 0 -0.015614 -1.201144 -1.196814 15 1 0 -0.532208 -1.330913 -2.129699 16 1 0 1.045406 -1.077512 -1.267294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082499 0.000000 3 H 1.082518 1.762679 0.000000 4 C 1.488970 2.154028 2.146183 0.000000 5 H 2.197575 2.448291 3.054049 1.075716 0.000000 6 C 2.452685 3.347940 2.703720 1.322646 2.077790 7 H 3.438098 4.248206 3.770631 2.101293 2.428174 8 H 2.710731 3.721119 2.553801 2.096357 3.043458 9 C 1.666664 2.249495 2.239148 2.546664 3.093074 10 H 2.249495 2.556312 2.515378 3.462319 4.028221 11 H 2.239148 2.515378 3.095167 2.792154 2.960127 12 C 2.546664 3.462319 2.792154 2.878417 3.600683 13 H 3.093074 4.028221 2.960127 3.600683 4.467175 14 C 3.165110 4.109531 3.562769 2.827782 3.376030 15 H 4.028002 5.037227 4.244257 3.555757 4.151833 16 H 3.316757 4.100709 3.976583 2.703959 2.901813 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.070520 1.815714 0.000000 9 C 3.165110 4.028002 3.316757 0.000000 10 H 4.109531 5.037227 4.100709 1.082499 0.000000 11 H 3.562769 4.244257 3.976583 1.082518 1.762679 12 C 2.827782 3.555757 2.703959 1.488970 2.154028 13 H 3.376030 4.151833 2.901813 2.197575 2.448291 14 C 2.402490 2.753487 2.501542 2.452685 3.347940 15 H 2.753487 2.866758 2.609143 3.438098 4.248206 16 H 2.501542 2.609143 3.002603 2.710731 3.721119 11 12 13 14 15 11 H 0.000000 12 C 2.146183 0.000000 13 H 3.054049 1.075716 0.000000 14 C 2.703720 1.322646 2.077790 0.000000 15 H 3.770631 2.101293 2.428174 1.074236 0.000000 16 H 2.553801 2.096357 3.043458 1.070520 1.815714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5666796 3.9522622 2.4315093 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 231.3413013412 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000050 Rot= 1.000000 0.000000 0.000000 -0.000193 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.657538933 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= 4.26D-02 5.85D-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= 1.35D-03 8.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 5.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-08 5.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.50D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000992964 -0.017906061 0.000356353 2 1 -0.000281772 -0.000832912 -0.000098363 3 1 0.000123173 -0.000767294 -0.000121798 4 6 0.001415900 -0.000626081 -0.000336337 5 1 -0.000023861 0.000713048 0.000393201 6 6 0.001630965 0.028180930 -0.000167360 7 1 0.000080350 0.003677790 0.000179163 8 1 0.000523984 0.000438727 -0.000204859 9 6 0.000992964 0.017906061 0.000356354 10 1 0.000281772 0.000832912 -0.000098363 11 1 -0.000123173 0.000767294 -0.000121798 12 6 -0.001415900 0.000626081 -0.000336337 13 1 0.000023861 -0.000713048 0.000393201 14 6 -0.001630965 -0.028180930 -0.000167360 15 1 -0.000080350 -0.003677790 0.000179163 16 1 -0.000523984 -0.000438727 -0.000204859 ------------------------------------------------------------------- Cartesian Forces: Max 0.028180930 RMS 0.006883681 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 = 0.004926904 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51362 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015673 0.818058 1.227885 2 1 0 0.498543 1.167111 2.114685 3 1 0 -1.052272 1.126182 1.284033 4 6 0 0.635467 1.291667 -0.031306 5 1 0 1.697427 1.460045 0.002018 6 6 0 0.017398 1.228104 -1.196846 7 1 0 0.533708 1.374929 -2.127432 8 1 0 -1.040836 1.083967 -1.270120 9 6 0 0.015673 -0.818058 1.227885 10 1 0 -0.498543 -1.167111 2.114685 11 1 0 1.052272 -1.126182 1.284033 12 6 0 -0.635467 -1.291667 -0.031306 13 1 0 -1.697427 -1.460045 0.002018 14 6 0 -0.017398 -1.228104 -1.196846 15 1 0 -0.533708 -1.374929 -2.127432 16 1 0 1.040836 -1.083967 -1.270120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082900 0.000000 3 H 1.082880 1.759740 0.000000 4 C 1.494607 2.153959 2.146151 0.000000 5 H 2.202183 2.446731 3.052191 1.075742 0.000000 6 C 2.459381 3.346859 2.703580 1.320808 2.076914 7 H 3.445298 4.247350 3.770318 2.100245 2.428177 8 H 2.713244 3.719342 2.554527 2.094705 3.042672 9 C 1.636416 2.227212 2.218948 2.533899 3.085579 10 H 2.227212 2.538263 2.501159 3.454974 4.023381 11 H 2.218948 2.501159 3.082572 2.783853 2.957762 12 C 2.533899 3.454974 2.783853 2.879042 3.607689 13 H 3.085579 4.023381 2.957762 3.607689 4.477941 14 C 3.172712 4.119404 3.573288 2.852010 3.406471 15 H 4.041745 5.052036 4.261755 3.587679 4.189224 16 H 3.312694 4.101017 3.973607 2.709727 2.919151 6 7 8 9 10 6 C 0.000000 7 H 1.074301 0.000000 8 H 1.070515 1.816269 0.000000 9 C 3.172712 4.041745 3.312694 0.000000 10 H 4.119404 5.052036 4.101017 1.082900 0.000000 11 H 3.573288 4.261755 3.973607 1.082880 1.759740 12 C 2.852010 3.587679 2.709727 1.494607 2.153959 13 H 3.406471 4.189224 2.919151 2.202183 2.446731 14 C 2.456454 2.818774 2.529519 2.459381 3.346859 15 H 2.818774 2.949762 2.652985 3.445298 4.247350 16 H 2.529519 2.652985 3.005544 2.713244 3.719342 11 12 13 14 15 11 H 0.000000 12 C 2.146151 0.000000 13 H 3.052191 1.075742 0.000000 14 C 2.703580 1.320808 2.076914 0.000000 15 H 3.770318 2.100245 2.428177 1.074301 0.000000 16 H 2.554527 2.094705 3.042672 1.070515 1.816269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5673105 3.9151982 2.4177704 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 231.1232264798 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000066 Rot= 1.000000 0.000000 0.000000 -0.000200 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.661870477 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= 4.25D-02 5.45D-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= 1.33D-03 8.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 4.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.59D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000858300 -0.012044410 -0.000423444 2 1 -0.000254189 -0.000598661 -0.000082426 3 1 0.000044888 -0.000597664 -0.000181333 4 6 0.001245604 0.000063104 0.000130436 5 1 -0.000035571 0.000678889 0.000436444 6 6 0.001740606 0.025361653 0.000084911 7 1 0.000090238 0.003662862 0.000320574 8 1 0.000473777 0.000695431 -0.000285162 9 6 0.000858300 0.012044410 -0.000423444 10 1 0.000254189 0.000598661 -0.000082426 11 1 -0.000044888 0.000597664 -0.000181333 12 6 -0.001245604 -0.000063104 0.000130436 13 1 0.000035571 -0.000678889 0.000436444 14 6 -0.001740605 -0.025361653 0.000084911 15 1 -0.000090238 -0.003662862 0.000320574 16 1 -0.000473777 -0.000695431 -0.000285162 ------------------------------------------------------------------- Cartesian Forces: Max 0.025361653 RMS 0.005808034 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 = 0.000002425 at pt 33 Maximum DWI gradient std dev = 0.005025498 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 = 2.82754 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016649 0.806828 1.227093 2 1 0 0.495186 1.160648 2.113741 3 1 0 -1.052260 1.119459 1.281161 4 6 0 0.636833 1.292242 -0.030936 5 1 0 1.697232 1.469205 0.007963 6 6 0 0.019543 1.256010 -1.196589 7 1 0 0.535919 1.424288 -2.123563 8 1 0 -1.035927 1.094441 -1.274161 9 6 0 0.016649 -0.806828 1.227093 10 1 0 -0.495186 -1.160648 2.113741 11 1 0 1.052260 -1.119459 1.281161 12 6 0 -0.636833 -1.292242 -0.030936 13 1 0 -1.697232 -1.469205 0.007963 14 6 0 -0.019543 -1.256010 -1.196589 15 1 0 -0.535919 -1.424288 -2.123563 16 1 0 1.035927 -1.094441 -1.274161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083194 0.000000 3 H 1.083122 1.757690 0.000000 4 C 1.498433 2.153374 2.145807 0.000000 5 H 2.205087 2.444264 3.050092 1.075767 0.000000 6 C 2.465220 3.345686 2.703082 1.319511 2.076304 7 H 3.451592 4.245694 3.769268 2.099217 2.427770 8 H 2.716233 3.718409 2.555497 2.093528 3.042112 9 C 1.613999 2.210453 2.203650 2.524552 3.080741 10 H 2.210453 2.523738 2.490464 3.449316 4.019593 11 H 2.203650 2.490464 3.072745 2.776776 2.956046 12 C 2.524552 3.449316 2.776776 2.881282 3.615932 13 H 3.080741 4.019593 2.956046 3.615932 4.489614 14 C 3.182694 4.130795 3.584495 2.878049 3.438758 15 H 4.058869 5.069499 4.281286 3.624083 4.231154 16 H 3.313459 4.105570 3.973858 2.720504 2.941674 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.070578 1.816861 0.000000 9 C 3.182694 4.058869 3.313459 0.000000 10 H 4.130795 5.069499 4.105570 1.083194 0.000000 11 H 3.584495 4.281286 3.973858 1.083122 1.757690 12 C 2.878049 3.624083 2.720504 1.498433 2.153374 13 H 3.438758 4.231154 2.941674 2.205087 2.444264 14 C 2.512323 2.889951 2.561966 2.465220 3.345686 15 H 2.889951 3.043554 2.704716 3.451592 4.245694 16 H 2.561966 2.704716 3.013931 2.716233 3.718409 11 12 13 14 15 11 H 0.000000 12 C 2.145807 0.000000 13 H 3.050092 1.075767 0.000000 14 C 2.703082 1.319511 2.076304 0.000000 15 H 3.769268 2.099217 2.427770 1.074357 0.000000 16 H 2.555497 2.093528 3.042112 1.070578 1.816861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5704828 3.8672682 2.4007466 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 230.8089033522 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000080 Rot= 1.000000 0.000000 0.000000 -0.000194 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.665612590 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= 4.25D-02 5.14D-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= 1.32D-03 8.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-08 5.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.67D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000814003 -0.007314564 -0.000925239 2 1 -0.000238498 -0.000357683 -0.000074712 3 1 -0.000014124 -0.000411835 -0.000226905 4 6 0.001115093 0.000945062 0.000350168 5 1 -0.000033790 0.000624529 0.000437493 6 6 0.001889954 0.022542337 0.000319328 7 1 0.000100635 0.003431532 0.000441614 8 1 0.000419209 0.000870255 -0.000321746 9 6 0.000814003 0.007314565 -0.000925239 10 1 0.000238498 0.000357683 -0.000074712 11 1 0.000014124 0.000411834 -0.000226906 12 6 -0.001115093 -0.000945062 0.000350168 13 1 0.000033790 -0.000624529 0.000437493 14 6 -0.001889954 -0.022542337 0.000319328 15 1 -0.000100635 -0.003431533 0.000441614 16 1 -0.000419209 -0.000870255 -0.000321746 ------------------------------------------------------------------- Cartesian Forces: Max 0.022542337 RMS 0.004929178 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 = 0.005249643 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14144 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017748 0.799238 1.225665 2 1 0 0.491437 1.156555 2.112704 3 1 0 -1.052921 1.114290 1.277264 4 6 0 0.638273 1.294087 -0.030274 5 1 0 1.697134 1.478809 0.014591 6 6 0 0.022131 1.284423 -1.196009 7 1 0 0.538943 1.476402 -2.118145 8 1 0 -1.030770 1.108655 -1.279055 9 6 0 0.017748 -0.799238 1.225665 10 1 0 -0.491437 -1.156555 2.112704 11 1 0 1.052921 -1.114290 1.277264 12 6 0 -0.638273 -1.294087 -0.030274 13 1 0 -1.697134 -1.478809 0.014591 14 6 0 -0.022131 -1.284423 -1.196009 15 1 0 -0.538943 -1.476402 -2.118145 16 1 0 1.030770 -1.108655 -1.279055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083283 1.756357 0.000000 4 C 1.500873 2.152401 2.145255 0.000000 5 H 2.206658 2.441235 3.047954 1.075790 0.000000 6 C 2.470121 3.344275 2.702177 1.318583 2.075807 7 H 3.456807 4.243187 3.767487 2.098168 2.426928 8 H 2.719480 3.717989 2.556422 2.092736 3.041710 9 C 1.598870 2.199170 2.193304 2.518817 3.078398 10 H 2.199170 2.513270 2.483941 3.445903 4.017097 11 H 2.193304 2.483941 3.066128 2.771618 2.955252 12 C 2.518817 3.445903 2.771618 2.885864 3.625616 13 H 3.078398 4.017097 2.955252 3.625616 4.502062 14 C 3.194709 4.143634 3.596308 2.905819 3.472301 15 H 4.078142 5.088637 4.301704 3.663420 4.275731 16 H 3.318595 4.114133 3.977188 2.736179 2.968591 6 7 8 9 10 6 C 0.000000 7 H 1.074377 0.000000 8 H 1.070697 1.817500 0.000000 9 C 3.194709 4.078142 3.318595 0.000000 10 H 4.143634 5.088637 4.114133 1.083413 0.000000 11 H 3.596308 4.301704 3.977188 1.083283 1.756357 12 C 2.905819 3.663420 2.736179 1.500873 2.152401 13 H 3.472301 4.275731 2.968591 2.206658 2.441235 14 C 2.569227 2.964336 2.598282 2.470121 3.344275 15 H 2.964336 3.143387 2.761971 3.456807 4.243187 16 H 2.598282 2.761971 3.027609 2.719480 3.717989 11 12 13 14 15 11 H 0.000000 12 C 2.145255 0.000000 13 H 3.047954 1.075790 0.000000 14 C 2.702177 1.318583 2.075807 0.000000 15 H 3.767487 2.098168 2.426928 1.074377 0.000000 16 H 2.556422 2.092736 3.041710 1.070697 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5761559 3.8100057 2.3807869 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 230.4009985848 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000090 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.668865133 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= 4.25D-02 4.98D-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 8.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 5.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-12 2.74D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.26D-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 -0.000818269 -0.004172969 -0.001203745 2 1 -0.000235831 -0.000180411 -0.000068327 3 1 -0.000052020 -0.000271892 -0.000255023 4 6 0.001023484 0.001810669 0.000436162 5 1 -0.000021450 0.000563000 0.000412580 6 6 0.002022309 0.019891609 0.000486584 7 1 0.000113611 0.003065186 0.000511456 8 1 0.000366554 0.000965657 -0.000319687 9 6 0.000818269 0.004172969 -0.001203745 10 1 0.000235831 0.000180411 -0.000068327 11 1 0.000052020 0.000271892 -0.000255023 12 6 -0.001023484 -0.001810669 0.000436162 13 1 0.000021450 -0.000563000 0.000412580 14 6 -0.002022309 -0.019891609 0.000486584 15 1 -0.000113611 -0.003065186 0.000511456 16 1 -0.000366554 -0.000965657 -0.000319687 ------------------------------------------------------------------- Cartesian Forces: Max 0.019891609 RMS 0.004260341 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 = 0.005697012 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45547 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019030 0.794321 1.223715 2 1 0 0.487106 1.154340 2.111623 3 1 0 -1.054177 1.110312 1.272448 4 6 0 0.639803 1.297367 -0.029408 5 1 0 1.697250 1.488630 0.021626 6 6 0 0.025196 1.312954 -1.195132 7 1 0 0.542789 1.528872 -2.111491 8 1 0 -1.025442 1.126035 -1.284377 9 6 0 0.019030 -0.794321 1.223715 10 1 0 -0.487106 -1.154340 2.111623 11 1 0 1.054177 -1.110312 1.272448 12 6 0 -0.639803 -1.297367 -0.029408 13 1 0 -1.697250 -1.488630 0.021626 14 6 0 -0.025196 -1.312954 -1.195132 15 1 0 -0.542789 -1.528872 -2.111491 16 1 0 1.025442 -1.126035 -1.284377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083591 0.000000 3 H 1.083400 1.755479 0.000000 4 C 1.502476 2.151230 2.144619 0.000000 5 H 2.207419 2.438091 3.045987 1.075816 0.000000 6 C 2.474218 3.342626 2.700937 1.317913 2.075362 7 H 3.461040 4.240055 3.765174 2.097158 2.425816 8 H 2.722760 3.717717 2.557035 2.092210 3.041410 9 C 1.589099 2.191976 2.186727 2.516116 3.077874 10 H 2.191976 2.505812 2.480813 3.444533 4.015569 11 H 2.186727 2.480813 3.062079 2.768294 2.955097 12 C 2.516116 3.444533 2.768294 2.893102 3.636785 13 H 3.077874 4.015569 2.955097 3.636785 4.515165 14 C 3.208031 4.157478 3.608320 2.935117 3.506593 15 H 4.098188 5.108327 4.321788 3.704216 4.321259 16 H 3.327043 4.125862 3.982891 2.756182 2.998907 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070861 1.818171 0.000000 9 C 3.208031 4.098188 3.327043 0.000000 10 H 4.157478 5.108327 4.125862 1.083591 0.000000 11 H 3.608320 4.321788 3.982891 1.083400 1.755479 12 C 2.935117 3.704216 2.756182 1.502476 2.151230 13 H 3.506593 4.321259 2.998907 2.207419 2.438091 14 C 2.626392 3.039457 2.637637 2.474218 3.342626 15 H 3.039457 3.244731 2.822340 3.461040 4.240055 16 H 2.637637 2.822340 3.045972 2.722760 3.717717 11 12 13 14 15 11 H 0.000000 12 C 2.144619 0.000000 13 H 3.045987 1.075816 0.000000 14 C 2.700937 1.317913 2.075362 0.000000 15 H 3.765174 2.097158 2.425816 1.074354 0.000000 16 H 2.557035 2.092210 3.041410 1.070861 1.818171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5841123 3.7462695 2.3586680 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 229.9217936454 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000101 Rot= 1.000000 0.000000 0.000000 -0.000153 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.671716236 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= 4.25D-02 4.97D-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= 1.30D-03 8.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 4.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.80D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000848216 -0.002376628 -0.001351044 2 1 -0.000242285 -0.000081020 -0.000060673 3 1 -0.000075029 -0.000191748 -0.000268553 4 6 0.000949096 0.002480679 0.000474052 5 1 -0.000006131 0.000501665 0.000379216 6 6 0.002102991 0.017484836 0.000593829 7 1 0.000129796 0.002654327 0.000526786 8 1 0.000320779 0.000996178 -0.000293612 9 6 0.000848216 0.002376628 -0.001351045 10 1 0.000242285 0.000081020 -0.000060672 11 1 0.000075029 0.000191748 -0.000268553 12 6 -0.000949096 -0.002480679 0.000474052 13 1 0.000006131 -0.000501665 0.000379216 14 6 -0.002102991 -0.017484836 0.000593829 15 1 -0.000129796 -0.002654327 0.000526786 16 1 -0.000320779 -0.000996178 -0.000293613 ------------------------------------------------------------------- Cartesian Forces: Max 0.017484836 RMS 0.003736461 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 = 0.006133857 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 = 3.76964 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020552 0.791066 1.221303 2 1 0 0.482000 1.153241 2.110559 3 1 0 -1.055987 1.106915 1.266799 4 6 0 0.641423 1.302017 -0.028365 5 1 0 1.697623 1.498509 0.028963 6 6 0 0.028738 1.341395 -1.193993 7 1 0 0.547439 1.580224 -2.103960 8 1 0 -1.019973 1.145970 -1.289803 9 6 0 0.020552 -0.791066 1.221303 10 1 0 -0.482000 -1.153241 2.110559 11 1 0 1.055987 -1.106915 1.266799 12 6 0 -0.641423 -1.302017 -0.028365 13 1 0 -1.697623 -1.498509 0.028963 14 6 0 -0.028738 -1.341395 -1.193993 15 1 0 -0.547439 -1.580224 -2.103960 16 1 0 1.019973 -1.145970 -1.289803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083746 0.000000 3 H 1.083492 1.754845 0.000000 4 C 1.503646 2.150010 2.143994 0.000000 5 H 2.207776 2.435157 3.044331 1.075851 0.000000 6 C 2.477691 3.340796 2.699465 1.317431 2.074966 7 H 3.464500 4.236599 3.762581 2.096266 2.424657 8 H 2.725886 3.717317 2.557155 2.091844 3.041177 9 C 1.582665 2.187244 2.182506 2.515580 3.078375 10 H 2.187244 2.499831 2.479858 3.444614 4.014421 11 H 2.182506 2.479858 3.059652 2.766273 2.955024 12 C 2.515580 3.444614 2.766273 2.902875 3.649296 13 H 3.078375 4.014421 2.955024 3.649296 4.528775 14 C 3.221974 4.171826 3.620078 2.965709 3.541327 15 H 4.118009 5.127743 4.340663 3.745504 4.366722 16 H 3.337732 4.139837 3.990152 2.779778 3.031769 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071058 1.818848 0.000000 9 C 3.221974 4.118009 3.337732 0.000000 10 H 4.171826 5.127743 4.139837 1.083746 0.000000 11 H 3.620078 4.340663 3.990152 1.083492 1.754845 12 C 2.965709 3.745504 2.779778 1.503646 2.150010 13 H 3.541327 4.366722 3.031769 2.207776 2.435157 14 C 2.683406 3.113820 2.679312 2.477691 3.340796 15 H 3.113820 3.344725 2.884141 3.464500 4.236599 16 H 2.679312 2.884141 3.068284 2.725886 3.717317 11 12 13 14 15 11 H 0.000000 12 C 2.143994 0.000000 13 H 3.044331 1.075851 0.000000 14 C 2.699465 1.317431 2.074966 0.000000 15 H 3.762581 2.096266 2.424657 1.074304 0.000000 16 H 2.557155 2.091844 3.041177 1.071058 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.5941818 3.6788016 2.3352009 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 229.3986305452 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.674226850 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= 4.25D-02 4.97D-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= 1.29D-03 8.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-08 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.85D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000895883 -0.001424122 -0.001431306 2 1 -0.000253234 -0.000035561 -0.000052967 3 1 -0.000090314 -0.000154949 -0.000273666 4 6 0.000872362 0.002883769 0.000500536 5 1 0.000006321 0.000441678 0.000347161 6 6 0.002125930 0.015332127 0.000662280 7 1 0.000146502 0.002260348 0.000505978 8 1 0.000282955 0.000981602 -0.000258017 9 6 0.000895883 0.001424122 -0.001431306 10 1 0.000253234 0.000035561 -0.000052967 11 1 0.000090314 0.000154949 -0.000273666 12 6 -0.000872362 -0.002883769 0.000500536 13 1 -0.000006321 -0.000441678 0.000347161 14 6 -0.002125930 -0.015332127 0.000662280 15 1 -0.000146502 -0.002260348 0.000505978 16 1 -0.000282955 -0.000981602 -0.000258017 ------------------------------------------------------------------- Cartesian Forces: Max 0.015332127 RMS 0.003299161 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 = 0.006331823 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08389 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022386 0.788766 1.218450 2 1 0 0.475941 1.152702 2.109540 3 1 0 -1.058370 1.103586 1.260325 4 6 0 0.643107 1.307825 -0.027135 5 1 0 1.698235 1.508286 0.036613 6 6 0 0.032743 1.369653 -1.192617 7 1 0 0.552884 1.629798 -2.095818 8 1 0 -1.014367 1.167966 -1.295159 9 6 0 0.022386 -0.788766 1.218450 10 1 0 -0.475941 -1.152702 2.109540 11 1 0 1.058370 -1.103586 1.260325 12 6 0 -0.643107 -1.307825 -0.027135 13 1 0 -1.698235 -1.508286 0.036613 14 6 0 -0.032743 -1.369653 -1.192617 15 1 0 -0.552884 -1.629798 -2.095818 16 1 0 1.014367 -1.167966 -1.295159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083891 0.000000 3 H 1.083572 1.754335 0.000000 4 C 1.504588 2.148810 2.143430 0.000000 5 H 2.207936 2.432584 3.043045 1.075892 0.000000 6 C 2.480668 3.338821 2.697821 1.317086 2.074630 7 H 3.467369 4.233034 3.759885 2.095533 2.423604 8 H 2.728745 3.716615 2.556673 2.091570 3.040994 9 C 1.578168 2.183816 2.179629 2.516440 3.079230 10 H 2.183816 2.494187 2.480167 3.445554 4.013094 11 H 2.179629 2.480167 3.058136 2.764941 2.954449 12 C 2.516440 3.445554 2.764941 2.914784 3.662844 13 H 3.079230 4.013094 2.954449 3.662844 4.542655 14 C 3.236066 4.186319 3.631218 2.997333 3.576286 15 H 4.137059 5.146438 4.357821 3.786750 4.411618 16 H 3.349909 4.155403 3.998336 2.806289 3.066532 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.071276 1.819511 0.000000 9 C 3.236066 4.137059 3.349909 0.000000 10 H 4.186319 5.146438 4.155403 1.083891 0.000000 11 H 3.631218 4.357821 3.998336 1.083572 1.754335 12 C 2.997333 3.786750 2.806289 1.504588 2.148810 13 H 3.576286 4.411618 3.066532 2.207936 2.432584 14 C 2.740088 3.186760 2.722795 2.480668 3.338821 15 H 3.186760 3.442048 2.946440 3.467369 4.233034 16 H 2.722795 2.946440 3.093921 2.728745 3.716615 11 12 13 14 15 11 H 0.000000 12 C 2.143430 0.000000 13 H 3.043045 1.075892 0.000000 14 C 2.697821 1.317086 2.074630 0.000000 15 H 3.759885 2.095533 2.423604 1.074242 0.000000 16 H 2.556673 2.091570 3.040994 1.071276 1.819511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6062834 3.6096457 2.3110407 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 228.8543283653 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000120 Rot= 1.000000 0.000000 0.000000 -0.000108 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.676440408 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= 4.26D-02 4.98D-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= 1.28D-03 8.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-08 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.89D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000957140 -0.000916253 -0.001469167 2 1 -0.000265845 -0.000016136 -0.000046858 3 1 -0.000101913 -0.000141657 -0.000275337 4 6 0.000784955 0.003037618 0.000521260 5 1 0.000014103 0.000381750 0.000318643 6 6 0.002099950 0.013418996 0.000704815 7 1 0.000161005 0.001910286 0.000468584 8 1 0.000251720 0.000940005 -0.000221940 9 6 0.000957140 0.000916253 -0.001469167 10 1 0.000265845 0.000016136 -0.000046858 11 1 0.000101913 0.000141657 -0.000275337 12 6 -0.000784955 -0.003037618 0.000521260 13 1 -0.000014103 -0.000381750 0.000318643 14 6 -0.002099950 -0.013418996 0.000704815 15 1 -0.000161005 -0.001910286 0.000468584 16 1 -0.000251720 -0.000940005 -0.000221940 ------------------------------------------------------------------- Cartesian Forces: Max 0.013418996 RMS 0.002917782 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 = 0.006340720 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39817 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024613 0.787023 1.215167 2 1 0 0.468752 1.152473 2.108563 3 1 0 -1.061393 1.099983 1.252963 4 6 0 0.644819 1.314526 -0.025709 5 1 0 1.699048 1.517750 0.044610 6 6 0 0.037187 1.397686 -1.191015 7 1 0 0.559138 1.677399 -2.087221 8 1 0 -1.008626 1.191684 -1.300377 9 6 0 0.024613 -0.787023 1.215167 10 1 0 -0.468752 -1.152473 2.108563 11 1 0 1.061393 -1.099983 1.252963 12 6 0 -0.644819 -1.314526 -0.025709 13 1 0 -1.699048 -1.517750 0.044610 14 6 0 -0.037187 -1.397686 -1.191015 15 1 0 -0.559138 -1.677399 -2.087221 16 1 0 1.008626 -1.191684 -1.300377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083645 1.753895 0.000000 4 C 1.505380 2.147645 2.142939 0.000000 5 H 2.207979 2.430423 3.042150 1.075938 0.000000 6 C 2.483231 3.336704 2.696021 1.316841 2.074359 7 H 3.469769 4.229458 3.757174 2.094958 2.422723 8 H 2.731299 3.715516 2.555531 2.091351 3.040856 9 C 1.574816 2.181069 2.177528 2.518121 3.079921 10 H 2.181069 2.488310 2.481297 3.446917 4.011153 11 H 2.177528 2.481297 3.057135 2.763763 2.952837 12 C 2.518121 3.446917 2.763763 2.928323 3.677015 13 H 3.079921 4.011153 2.952837 3.677015 4.556458 14 C 3.250049 4.200773 3.641479 3.029713 3.611238 15 H 4.155100 5.164236 4.372978 3.827657 4.455680 16 H 3.363157 4.172219 4.007026 2.835176 3.102693 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.071505 1.820144 0.000000 9 C 3.250049 4.155100 3.363157 0.000000 10 H 4.200773 5.164236 4.172219 1.084029 0.000000 11 H 3.641479 4.372978 4.007026 1.083645 1.753895 12 C 3.029713 3.827657 2.835176 1.505380 2.147645 13 H 3.611238 4.455680 3.102693 2.207979 2.430423 14 C 2.796360 3.258057 2.767758 2.483231 3.336704 15 H 3.258057 3.536272 3.008787 3.469769 4.229458 16 H 2.767758 3.008787 3.122458 2.731299 3.715516 11 12 13 14 15 11 H 0.000000 12 C 2.142939 0.000000 13 H 3.042150 1.075938 0.000000 14 C 2.696021 1.316841 2.074359 0.000000 15 H 3.757174 2.094958 2.422723 1.074177 0.000000 16 H 2.555531 2.091351 3.040856 1.071505 1.820144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6203487 3.5401938 2.2866637 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 228.3049209768 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000124 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.678391734 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= 4.26D-02 4.99D-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= 1.28D-03 9.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 5.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-08 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 4.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.91D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.001026192 -0.000627349 -0.001470392 2 1 -0.000278573 -0.000005844 -0.000042878 3 1 -0.000111091 -0.000139193 -0.000275727 4 6 0.000686660 0.002999076 0.000532278 5 1 0.000017777 0.000321106 0.000292676 6 6 0.002037236 0.011725900 0.000726928 7 1 0.000172123 0.001609513 0.000426388 8 1 0.000225372 0.000884795 -0.000189274 9 6 0.001026192 0.000627349 -0.001470393 10 1 0.000278573 0.000005844 -0.000042878 11 1 0.000111091 0.000139193 -0.000275727 12 6 -0.000686660 -0.002999076 0.000532278 13 1 -0.000017777 -0.000321106 0.000292676 14 6 -0.002037236 -0.011725900 0.000726928 15 1 -0.000172123 -0.001609513 0.000426389 16 1 -0.000225372 -0.000884795 -0.000189274 ------------------------------------------------------------------- Cartesian Forces: Max 0.011725900 RMS 0.002578607 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 = 0.006285466 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 = 4.71246 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027317 0.785623 1.211474 2 1 0 0.460260 1.152507 2.107619 3 1 0 -1.065136 1.095886 1.244623 4 6 0 0.646511 1.321853 -0.024082 5 1 0 1.700019 1.526636 0.052968 6 6 0 0.042047 1.425475 -1.189199 7 1 0 0.566227 1.723025 -2.078254 8 1 0 -1.002756 1.216921 -1.305448 9 6 0 0.027317 -0.785623 1.211474 10 1 0 -0.460260 -1.152507 2.107619 11 1 0 1.065136 -1.095886 1.244623 12 6 0 -0.646511 -1.321853 -0.024082 13 1 0 -1.700019 -1.526636 0.052968 14 6 0 -0.042047 -1.425475 -1.189199 15 1 0 -0.566227 -1.723025 -2.078254 16 1 0 1.002756 -1.216921 -1.305448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083712 1.753511 0.000000 4 C 1.506050 2.146512 2.142524 0.000000 5 H 2.207923 2.428696 3.041655 1.075988 0.000000 6 C 2.485448 3.334429 2.694062 1.316667 2.074146 7 H 3.471790 4.225902 3.754485 2.094518 2.422015 8 H 2.733569 3.713972 2.553704 2.091170 3.040758 9 C 1.572195 2.178730 2.175920 2.520209 3.080034 10 H 2.178730 2.482025 2.483125 3.448412 4.008267 11 H 2.175920 2.483125 3.056456 2.762303 2.949701 12 C 2.520209 3.448412 2.762303 2.942972 3.691345 13 H 3.080034 4.008267 2.949701 3.691345 4.569762 14 C 3.263802 4.215129 3.650679 3.062583 3.645919 15 H 4.172055 5.181109 4.385964 3.868027 4.498697 16 H 3.377296 4.190169 4.015983 2.866039 3.139836 6 7 8 9 10 6 C 0.000000 7 H 1.074113 0.000000 8 H 1.071738 1.820736 0.000000 9 C 3.263802 4.172055 3.377296 0.000000 10 H 4.215129 5.181109 4.190169 1.084163 0.000000 11 H 3.650679 4.385964 4.015983 1.083712 1.753511 12 C 3.062583 3.868027 2.866039 1.506050 2.146512 13 H 3.645919 4.498697 3.139836 2.207923 2.428696 14 C 2.852189 3.327682 2.814024 2.485448 3.334429 15 H 3.327682 3.627356 3.071004 3.471790 4.225902 16 H 2.814024 3.071004 3.153675 2.733569 3.713972 11 12 13 14 15 11 H 0.000000 12 C 2.142524 0.000000 13 H 3.041655 1.075988 0.000000 14 C 2.694062 1.316667 2.074146 0.000000 15 H 3.754485 2.094518 2.422015 1.074113 0.000000 16 H 2.553704 2.091170 3.040758 1.071738 1.820736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6362697 3.4713866 2.2624059 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 227.7608950219 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000121 Rot= 1.000000 0.000000 0.000000 -0.000075 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.680110817 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= 4.26D-02 5.01D-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= 1.27D-03 9.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-08 5.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-10 4.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.91D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.001095322 -0.000449796 -0.001438594 2 1 -0.000290179 0.000002097 -0.000040902 3 1 -0.000117652 -0.000141179 -0.000274991 4 6 0.000580686 0.002829807 0.000530408 5 1 0.000018394 0.000260345 0.000267946 6 6 0.001948595 0.010232810 0.000732346 7 1 0.000179781 0.001354199 0.000384658 8 1 0.000202707 0.000824576 -0.000160870 9 6 0.001095322 0.000449796 -0.001438594 10 1 0.000290179 -0.000002097 -0.000040902 11 1 0.000117652 0.000141179 -0.000274991 12 6 -0.000580686 -0.002829807 0.000530408 13 1 -0.000018394 -0.000260345 0.000267946 14 6 -0.001948595 -0.010232810 0.000732346 15 1 -0.000179781 -0.001354199 0.000384658 16 1 -0.000202707 -0.000824576 -0.000160870 ------------------------------------------------------------------- Cartesian Forces: Max 0.010232810 RMS 0.002275210 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 = 0.006255131 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02676 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030575 0.784446 1.207405 2 1 0 0.450313 1.152850 2.106692 3 1 0 -1.069676 1.091142 1.235221 4 6 0 0.648134 1.329561 -0.022260 5 1 0 1.701109 1.534651 0.061673 6 6 0 0.047294 1.453011 -1.187180 7 1 0 0.574188 1.766727 -2.068970 8 1 0 -0.996775 1.243579 -1.310381 9 6 0 0.030575 -0.784446 1.207405 10 1 0 -0.450313 -1.152850 2.106692 11 1 0 1.069676 -1.091142 1.235221 12 6 0 -0.648134 -1.329561 -0.022260 13 1 0 -1.701109 -1.534651 0.061673 14 6 0 -0.047294 -1.453011 -1.187180 15 1 0 -0.574188 -1.766727 -2.068970 16 1 0 0.996775 -1.243579 -1.310381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753179 0.000000 4 C 1.506610 2.145413 2.142190 0.000000 5 H 2.207768 2.427419 3.041573 1.076041 0.000000 6 C 2.487384 3.331984 2.691951 1.316543 2.073983 7 H 3.473506 4.222362 3.751851 2.094183 2.421456 8 H 2.735616 3.711965 2.551204 2.091022 3.040697 9 C 1.570082 2.176698 2.174662 2.522396 3.079220 10 H 2.176698 2.475355 2.485673 3.449839 4.004170 11 H 2.174662 2.485673 3.056009 2.760210 2.944607 12 C 2.522396 3.449839 2.760210 2.958249 3.705360 13 H 3.079220 4.004170 2.944607 3.705360 4.582107 14 C 3.277275 4.229387 3.658689 3.095701 3.680037 15 H 4.187914 5.197084 4.396658 3.907696 4.540453 16 H 3.392282 4.209261 4.025076 2.898595 3.177606 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.071970 1.821281 0.000000 9 C 3.277275 4.187914 3.392282 0.000000 10 H 4.229387 5.197084 4.209261 1.084293 0.000000 11 H 3.658689 4.396658 4.025076 1.083775 1.753179 12 C 3.095701 3.907696 2.898595 1.506610 2.145413 13 H 3.680037 4.540453 3.177606 2.207768 2.427419 14 C 2.907560 3.395659 2.861519 2.487384 3.331984 15 H 3.395659 3.715382 3.133046 3.473506 4.222362 16 H 2.861519 3.133046 3.187507 2.735616 3.711965 11 12 13 14 15 11 H 0.000000 12 C 2.142190 0.000000 13 H 3.041573 1.076041 0.000000 14 C 2.691951 1.316543 2.073983 0.000000 15 H 3.751851 2.094183 2.421456 1.074052 0.000000 16 H 2.551204 2.091022 3.040697 1.071970 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6539008 3.4038788 2.2385097 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 227.2291476317 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 -0.000060 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.681624276 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= 4.26D-02 5.02D-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= 1.26D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-08 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 4.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.89D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.001156118 -0.000334533 -0.001379961 2 1 -0.000299401 0.000009171 -0.000040744 3 1 -0.000120847 -0.000144496 -0.000272509 4 6 0.000471481 0.002582128 0.000515157 5 1 0.000016715 0.000201160 0.000243650 6 6 0.001842200 0.008919912 0.000725269 7 1 0.000184194 0.001138260 0.000345386 8 1 0.000183110 0.000764128 -0.000136248 9 6 0.001156118 0.000334533 -0.001379961 10 1 0.000299401 -0.000009171 -0.000040743 11 1 0.000120847 0.000144496 -0.000272509 12 6 -0.000471481 -0.002582128 0.000515157 13 1 -0.000016715 -0.000201160 0.000243650 14 6 -0.001842200 -0.008919912 0.000725269 15 1 -0.000184194 -0.001138260 0.000345386 16 1 -0.000183110 -0.000764128 -0.000136248 ------------------------------------------------------------------- Cartesian Forces: Max 0.008919912 RMS 0.002003939 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006312069 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34107 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034446 0.783415 1.202996 2 1 0 0.438800 1.153563 2.105766 3 1 0 -1.075064 1.085646 1.224700 4 6 0 0.649636 1.337435 -0.020258 5 1 0 1.702283 1.541507 0.070683 6 6 0 0.052899 1.480286 -1.184968 7 1 0 0.583045 1.808566 -2.059404 8 1 0 -0.990706 1.271617 -1.315183 9 6 0 0.034446 -0.783415 1.202996 10 1 0 -0.438800 -1.153563 2.105766 11 1 0 1.075064 -1.085646 1.224700 12 6 0 -0.649636 -1.337435 -0.020258 13 1 0 -1.702283 -1.541507 0.070683 14 6 0 -0.052899 -1.480286 -1.184968 15 1 0 -0.583045 -1.808566 -2.059404 16 1 0 0.990706 -1.271617 -1.315183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083836 1.752904 0.000000 4 C 1.507069 2.144350 2.141940 0.000000 5 H 2.207502 2.426613 3.041911 1.076096 0.000000 6 C 2.489102 3.329354 2.689711 1.316454 2.073855 7 H 3.474980 4.218824 3.749304 2.093923 2.421009 8 H 2.737517 3.709490 2.548080 2.090905 3.040667 9 C 1.568344 2.174943 2.173677 2.524443 3.077186 10 H 2.174943 2.468402 2.489009 3.451049 3.998650 11 H 2.173677 2.489009 3.055742 2.757215 2.937192 12 C 2.524443 3.451049 2.757215 2.973724 3.718616 13 H 3.077186 3.998650 2.937192 3.718616 4.593044 14 C 3.290449 4.243566 3.665424 3.128842 3.713295 15 H 4.202687 5.212199 4.404985 3.946510 4.580720 16 H 3.408125 4.229538 4.034241 2.932629 3.215686 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.072198 1.821777 0.000000 9 C 3.290449 4.202687 3.408125 0.000000 10 H 4.243566 5.212199 4.229538 1.084419 0.000000 11 H 3.665424 4.404985 4.034241 1.083836 1.752904 12 C 3.128842 3.946510 2.932629 1.507069 2.144350 13 H 3.713295 4.580720 3.215686 2.207502 2.426613 14 C 2.962461 3.462024 2.910224 2.489102 3.329354 15 H 3.462024 3.800450 3.194931 3.474980 4.218824 16 H 2.910224 3.194931 3.223978 2.737517 3.709490 11 12 13 14 15 11 H 0.000000 12 C 2.141940 0.000000 13 H 3.041911 1.076096 0.000000 14 C 2.689711 1.316454 2.073855 0.000000 15 H 3.749304 2.093923 2.421009 1.073993 0.000000 16 H 2.548080 2.090905 3.040667 1.072198 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6730866 3.3381353 2.2151557 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 226.7144441216 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000095 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.682956017 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= 4.26D-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= 1.26D-03 9.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-08 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 4.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.86D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.001200538 -0.000257558 -0.001302026 2 1 -0.000305028 0.000014970 -0.000042276 3 1 -0.000119905 -0.000147393 -0.000267594 4 6 0.000364084 0.002296307 0.000487647 5 1 0.000013141 0.000145749 0.000219455 6 6 0.001723683 0.007768151 0.000710011 7 1 0.000185388 0.000955983 0.000309324 8 1 0.000166381 0.000705593 -0.000114541 9 6 0.001200538 0.000257558 -0.001302027 10 1 0.000305027 -0.000014970 -0.000042276 11 1 0.000119905 0.000147393 -0.000267594 12 6 -0.000364084 -0.002296307 0.000487648 13 1 -0.000013141 -0.000145749 0.000219455 14 6 -0.001723682 -0.007768151 0.000710011 15 1 -0.000185388 -0.000955983 0.000309324 16 1 -0.000166381 -0.000705593 -0.000114541 ------------------------------------------------------------------- Cartesian Forces: Max 0.007768151 RMS 0.001762108 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 = 0.006524279 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65537 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038962 0.782475 1.198283 2 1 0 0.425675 1.154685 2.104816 3 1 0 -1.081305 1.079341 1.213046 4 6 0 0.650970 1.345296 -0.018097 5 1 0 1.703505 1.546966 0.079929 6 6 0 0.058826 1.507292 -1.182568 7 1 0 0.592802 1.848608 -2.049583 8 1 0 -0.984576 1.301010 -1.319845 9 6 0 0.038962 -0.782475 1.198283 10 1 0 -0.425675 -1.154685 2.104816 11 1 0 1.081305 -1.079341 1.213046 12 6 0 -0.650970 -1.345296 -0.018097 13 1 0 -1.703505 -1.546966 0.079929 14 6 0 -0.058826 -1.507292 -1.182568 15 1 0 -0.592802 -1.848608 -2.049583 16 1 0 0.984576 -1.301010 -1.319845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.083894 1.752689 0.000000 4 C 1.507433 2.143327 2.141780 0.000000 5 H 2.207114 2.426293 3.042662 1.076155 0.000000 6 C 2.490658 3.326530 2.687379 1.316385 2.073751 7 H 3.476262 4.215268 3.746886 2.093714 2.420634 8 H 2.739349 3.706551 2.544412 2.090818 3.040665 9 C 1.566889 2.173462 2.172919 2.526172 3.073714 10 H 2.173462 2.461298 2.493186 3.451931 3.991553 11 H 2.172919 2.493186 3.055616 2.753138 2.927213 12 C 2.526172 3.451931 2.753138 2.989036 3.730730 13 H 3.073714 3.991553 2.927213 3.730730 4.602188 14 C 3.303314 4.257670 3.670845 3.161813 3.745424 15 H 4.216393 5.226480 4.410926 3.984335 4.619283 16 H 3.424837 4.251013 4.043448 2.967958 3.253797 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072419 1.822224 0.000000 9 C 3.303314 4.216393 3.424837 0.000000 10 H 4.257670 5.226480 4.251013 1.084541 0.000000 11 H 3.670845 4.410926 4.043448 1.083894 1.752689 12 C 3.161813 3.984335 2.967958 1.507433 2.143327 13 H 3.745424 4.619283 3.253797 2.207114 2.426293 14 C 3.016879 3.526812 2.960138 2.490658 3.326530 15 H 3.526812 3.882662 3.256700 3.476262 4.215268 16 H 2.960138 3.256700 3.263137 2.739349 3.706551 11 12 13 14 15 11 H 0.000000 12 C 2.141780 0.000000 13 H 3.042662 1.076155 0.000000 14 C 2.687379 1.316385 2.073751 0.000000 15 H 3.746886 2.093714 2.420634 1.073938 0.000000 16 H 2.544412 2.090818 3.040665 1.072419 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.6936879 3.2744743 2.1924767 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 226.2201446273 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000073 Rot= 1.000000 0.000000 0.000000 -0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.684127481 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= 4.26D-02 5.07D-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 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-08 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 4.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-12 2.80D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.001221672 -0.000205437 -0.001211826 2 1 -0.000305995 0.000018754 -0.000045330 3 1 -0.000114337 -0.000148690 -0.000259719 4 6 0.000263603 0.002001879 0.000449535 5 1 0.000007905 0.000096273 0.000195300 6 6 0.001596697 0.006759667 0.000690168 7 1 0.000183148 0.000802546 0.000276792 8 1 0.000152464 0.000649529 -0.000094920 9 6 0.001221672 0.000205437 -0.001211826 10 1 0.000305995 -0.000018754 -0.000045330 11 1 0.000114337 0.000148690 -0.000259719 12 6 -0.000263603 -0.002001879 0.000449536 13 1 -0.000007905 -0.000096273 0.000195300 14 6 -0.001596697 -0.006759667 0.000690168 15 1 -0.000183148 -0.000802546 0.000276792 16 1 -0.000152464 -0.000649530 -0.000094920 ------------------------------------------------------------------- Cartesian Forces: Max 0.006759667 RMS 0.001547252 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006986485 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96968 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044115 0.781583 1.193303 2 1 0 0.410977 1.156219 2.103809 3 1 0 -1.088350 1.072219 1.200295 4 6 0 0.652102 1.353004 -0.015807 5 1 0 1.704737 1.550870 0.089322 6 6 0 0.065026 1.534026 -1.179979 7 1 0 0.603417 1.886942 -2.039525 8 1 0 -0.978415 1.331716 -1.324334 9 6 0 0.044115 -0.781583 1.193303 10 1 0 -0.410977 -1.156219 2.103809 11 1 0 1.088350 -1.072219 1.200295 12 6 0 -0.652102 -1.353004 -0.015807 13 1 0 -1.704737 -1.550870 0.089322 14 6 0 -0.065026 -1.534026 -1.179979 15 1 0 -0.603417 -1.886942 -2.039525 16 1 0 0.978415 -1.331716 -1.324334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084658 0.000000 3 H 1.083948 1.752534 0.000000 4 C 1.507709 2.142344 2.141709 0.000000 5 H 2.206595 2.426463 3.043798 1.076218 0.000000 6 C 2.492097 3.323505 2.685004 1.316329 2.073659 7 H 3.477397 4.211674 3.744633 2.093536 2.420297 8 H 2.741178 3.703157 2.540310 2.090761 3.040684 9 C 1.565655 2.172254 2.172352 2.527461 3.068677 10 H 2.172254 2.454175 2.498221 3.452406 3.982805 11 H 2.172352 2.498221 3.055592 2.747895 2.914583 12 C 2.527461 3.452406 2.747895 3.003903 3.741421 13 H 3.068677 3.982805 2.914583 3.741421 4.609264 14 C 3.315864 4.271681 3.674971 3.194451 3.776212 15 H 4.229068 5.239946 4.414547 4.021071 4.655976 16 H 3.442397 4.273636 4.052675 3.004404 3.291697 6 7 8 9 10 6 C 0.000000 7 H 1.073886 0.000000 8 H 1.072631 1.822626 0.000000 9 C 3.315864 4.229068 3.442397 0.000000 10 H 4.271681 5.239946 4.273636 1.084658 0.000000 11 H 3.674971 4.414547 4.052675 1.083948 1.752534 12 C 3.194451 4.021071 3.004404 1.507709 2.142344 13 H 3.776212 4.655976 3.291697 2.206595 2.426463 14 C 3.070808 3.590077 3.011244 2.492097 3.323505 15 H 3.590077 3.962151 3.318415 3.477397 4.211674 16 H 3.011244 3.318415 3.305003 2.741178 3.703157 11 12 13 14 15 11 H 0.000000 12 C 2.141709 0.000000 13 H 3.043798 1.076218 0.000000 14 C 2.685004 1.316329 2.073659 0.000000 15 H 3.744633 2.093536 2.420297 1.073886 0.000000 16 H 2.540310 2.090761 3.040684 1.072631 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7155992 3.2130788 2.1705583 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 225.7483867785 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000049 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.685157647 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= 4.26D-02 5.10D-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= 1.24D-03 9.52D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-08 4.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.73D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.001214375 -0.000169622 -0.001115014 2 1 -0.000301450 0.000020015 -0.000049573 3 1 -0.000104143 -0.000147515 -0.000248539 4 6 0.000174526 0.001719485 0.000402539 5 1 0.000001280 0.000054445 0.000171262 6 6 0.001463568 0.005877841 0.000668216 7 1 0.000177198 0.000673866 0.000247876 8 1 0.000141201 0.000595704 -0.000076768 9 6 0.001214375 0.000169622 -0.001115014 10 1 0.000301449 -0.000020015 -0.000049573 11 1 0.000104143 0.000147515 -0.000248539 12 6 -0.000174526 -0.001719485 0.000402539 13 1 -0.000001281 -0.000054445 0.000171263 14 6 -0.001463568 -0.005877841 0.000668216 15 1 -0.000177198 -0.000673866 0.000247876 16 1 -0.000141201 -0.000595704 -0.000076768 ------------------------------------------------------------------- Cartesian Forces: Max 0.005877841 RMS 0.001356795 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 = 0.007810044 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 = 6.28398 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049852 0.780707 1.188087 2 1 0 0.394846 1.158118 2.102705 3 1 0 -1.096087 1.064336 1.186542 4 6 0 0.653012 1.360466 -0.013426 5 1 0 1.705945 1.553170 0.098750 6 6 0 0.071443 1.560496 -1.177194 7 1 0 0.614796 1.923699 -2.029240 8 1 0 -0.972252 1.363663 -1.328594 9 6 0 0.049852 -0.780707 1.188087 10 1 0 -0.394846 -1.158118 2.102705 11 1 0 1.096087 -1.064336 1.186542 12 6 0 -0.653012 -1.360466 -0.013426 13 1 0 -1.705945 -1.553170 0.098750 14 6 0 -0.071443 -1.560496 -1.177194 15 1 0 -0.614796 -1.923699 -2.029240 16 1 0 0.972252 -1.363663 -1.328594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752435 0.000000 4 C 1.507903 2.141403 2.141720 0.000000 5 H 2.205942 2.427115 3.045265 1.076284 0.000000 6 C 2.493459 3.320276 2.682639 1.316279 2.073568 7 H 3.478417 4.208024 3.742577 2.093370 2.419967 8 H 2.743054 3.699327 2.535911 2.090732 3.040718 9 C 1.564593 2.171310 2.171949 2.528252 3.062071 10 H 2.171310 2.447153 2.504075 3.452431 3.972435 11 H 2.171949 2.504075 3.055629 2.741515 2.899406 12 C 2.528252 3.452431 2.741515 3.018140 3.750538 13 H 3.062071 3.972435 2.899406 3.750538 4.614146 14 C 3.328100 4.285560 3.677892 3.226641 3.805530 15 H 4.240774 5.252613 4.416022 4.056672 4.690715 16 H 3.460737 4.297277 4.061911 3.041786 3.329194 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.072831 1.822984 0.000000 9 C 3.328100 4.240774 3.460737 0.000000 10 H 4.285560 5.252613 4.297277 1.084768 0.000000 11 H 3.677892 4.416022 4.061911 1.084000 1.752435 12 C 3.226641 4.056672 3.041786 1.507903 2.141403 13 H 3.805530 4.690715 3.329194 2.205942 2.427115 14 C 3.124262 3.651921 3.063509 2.493459 3.320276 15 H 3.651921 4.039106 3.380153 3.478417 4.208024 16 H 3.063509 3.380153 3.349539 2.743054 3.699327 11 12 13 14 15 11 H 0.000000 12 C 2.141720 0.000000 13 H 3.045265 1.076284 0.000000 14 C 2.682639 1.316279 2.073568 0.000000 15 H 3.742577 2.093370 2.419967 1.073840 0.000000 16 H 2.535911 2.090732 3.040718 1.072831 1.822984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7387585 3.1539947 2.1494316 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 225.2999935082 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000024 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.686062943 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= 4.25D-02 5.13D-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= 1.23D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.65D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.001175839 -0.000144192 -0.001015736 2 1 -0.000290818 0.000018663 -0.000054454 3 1 -0.000089921 -0.000143252 -0.000233917 4 6 0.000100108 0.001462275 0.000348347 5 1 -0.000006272 0.000021283 0.000147483 6 6 0.001325857 0.005107088 0.000645535 7 1 0.000167419 0.000566358 0.000222443 8 1 0.000132162 0.000543614 -0.000059702 9 6 0.001175839 0.000144192 -0.001015736 10 1 0.000290818 -0.000018663 -0.000054454 11 1 0.000089921 0.000143252 -0.000233917 12 6 -0.000100108 -0.001462275 0.000348347 13 1 0.000006272 -0.000021283 0.000147483 14 6 -0.001325856 -0.005107088 0.000645535 15 1 -0.000167419 -0.000566358 0.000222443 16 1 -0.000132162 -0.000543614 -0.000059702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107088 RMS 0.001187960 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 = 0.009079312 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59829 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056072 0.779821 1.182662 2 1 0 0.377523 1.160293 2.101457 3 1 0 -1.104344 1.055808 1.171939 4 6 0 0.653701 1.367636 -0.011001 5 1 0 1.707100 1.553927 0.108086 6 6 0 0.078006 1.586731 -1.174198 7 1 0 0.626792 1.959072 -2.018733 8 1 0 -0.966121 1.396754 -1.332546 9 6 0 0.056072 -0.779821 1.182662 10 1 0 -0.377523 -1.160293 2.101457 11 1 0 1.104344 -1.055808 1.171939 12 6 0 -0.653701 -1.367636 -0.011001 13 1 0 -1.707100 -1.553927 0.108086 14 6 0 -0.078006 -1.586731 -1.174198 15 1 0 -0.626792 -1.959072 -2.018733 16 1 0 0.966121 -1.396754 -1.332546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084872 0.000000 3 H 1.084047 1.752384 0.000000 4 C 1.508024 2.140500 2.141800 0.000000 5 H 2.205160 2.428220 3.046986 1.076353 0.000000 6 C 2.494769 3.316847 2.680334 1.316229 2.073470 7 H 3.479349 4.204300 3.740736 2.093205 2.419620 8 H 2.745008 3.695087 2.531362 2.090730 3.040762 9 C 1.563669 2.170612 2.171685 2.528550 3.054012 10 H 2.170612 2.440331 2.510653 3.452003 3.960577 11 H 2.171685 2.510653 3.055688 2.734137 2.881981 12 C 2.528550 3.452003 2.734137 3.031668 3.758071 13 H 3.054012 3.960577 2.881981 3.758071 4.616873 14 C 3.340037 4.299252 3.679775 3.258329 3.833352 15 H 4.251610 5.264508 4.415648 4.091166 4.723513 16 H 3.479746 4.321725 4.071159 3.079926 3.366153 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.073017 1.823301 0.000000 9 C 3.340037 4.251610 3.479746 0.000000 10 H 4.299252 5.264508 4.321725 1.084872 0.000000 11 H 3.679775 4.415648 4.071159 1.084047 1.752384 12 C 3.258329 4.091166 3.079926 1.508024 2.140500 13 H 3.833352 4.723513 3.366153 2.205160 2.428220 14 C 3.177295 3.712506 3.116891 2.494769 3.316847 15 H 3.712506 4.113798 3.442030 3.479349 4.204300 16 H 3.116891 3.442030 3.396653 2.745008 3.695087 11 12 13 14 15 11 H 0.000000 12 C 2.141800 0.000000 13 H 3.046986 1.076353 0.000000 14 C 2.680334 1.316229 2.073470 0.000000 15 H 3.740736 2.093205 2.419620 1.073798 0.000000 16 H 2.531362 2.090730 3.040762 1.073017 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7631525 3.0971305 2.1290695 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 224.8743503219 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.686857227 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= 4.25D-02 5.16D-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= 1.23D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 5.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-08 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.55D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.001106076 -0.000124794 -0.000916841 2 1 -0.000273923 0.000015022 -0.000059216 3 1 -0.000072837 -0.000135584 -0.000215958 4 6 0.000042021 0.001236977 0.000288567 5 1 -0.000014071 -0.000003079 0.000124112 6 6 0.001184798 0.004432695 0.000622737 7 1 0.000154009 0.000476688 0.000200110 8 1 0.000124635 0.000492899 -0.000043512 9 6 0.001106077 0.000124794 -0.000916841 10 1 0.000273923 -0.000015022 -0.000059216 11 1 0.000072837 0.000135584 -0.000215958 12 6 -0.000042021 -0.001236978 0.000288567 13 1 0.000014071 0.000003079 0.000124112 14 6 -0.001184798 -0.004432695 0.000622737 15 1 -0.000154009 -0.000476688 0.000200110 16 1 -0.000124635 -0.000492899 -0.000043512 ------------------------------------------------------------------- Cartesian Forces: Max 0.004432695 RMS 0.001037849 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 = 0.010818276 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91262 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062634 0.778915 1.177054 2 1 0 0.359346 1.162621 2.100015 3 1 0 -1.112902 1.046814 1.156687 4 6 0 0.654191 1.374512 -0.008585 5 1 0 1.708186 1.553293 0.117183 6 6 0 0.084630 1.612788 -1.170972 7 1 0 0.639204 1.993306 -2.008000 8 1 0 -0.960062 1.430882 -1.336084 9 6 0 0.062634 -0.778915 1.177054 10 1 0 -0.359346 -1.162621 2.100015 11 1 0 1.112902 -1.046814 1.156687 12 6 0 -0.654191 -1.374512 -0.008585 13 1 0 -1.708186 -1.553293 0.117183 14 6 0 -0.084630 -1.612788 -1.170972 15 1 0 -0.639204 -1.993306 -2.008000 16 1 0 0.960062 -1.430882 -1.336084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084968 0.000000 3 H 1.084088 1.752368 0.000000 4 C 1.508083 2.139631 2.141929 0.000000 5 H 2.204267 2.429736 3.048873 1.076423 0.000000 6 C 2.496049 3.313227 2.678135 1.316176 2.073359 7 H 3.480214 4.200493 3.739113 2.093034 2.419243 8 H 2.747053 3.690470 2.526811 2.090752 3.040808 9 C 1.562857 2.170128 2.171539 2.528423 3.044727 10 H 2.170128 2.433777 2.517799 3.451158 3.947468 11 H 2.171539 2.517799 3.055728 2.726003 2.862776 12 C 2.528423 3.451158 2.726003 3.044502 3.764131 13 H 3.044727 3.947468 2.862776 3.764131 4.617627 14 C 3.351709 4.312698 3.680873 3.289523 3.859741 15 H 4.261714 5.275677 4.413837 4.124649 4.754473 16 H 3.499281 4.346710 4.080449 3.118661 3.402495 6 7 8 9 10 6 C 0.000000 7 H 1.073761 0.000000 8 H 1.073188 1.823580 0.000000 9 C 3.351709 4.261714 3.499281 0.000000 10 H 4.312698 5.275677 4.346710 1.084968 0.000000 11 H 3.680873 4.413837 4.080449 1.084088 1.752368 12 C 3.289523 4.124649 3.118661 1.508083 2.139631 13 H 3.859741 4.754473 3.402495 2.204267 2.429736 14 C 3.230014 3.772064 3.171367 2.496049 3.313227 15 H 3.772064 4.186575 3.504210 3.480214 4.200493 16 H 3.171367 3.504210 3.446240 2.747053 3.690470 11 12 13 14 15 11 H 0.000000 12 C 2.141929 0.000000 13 H 3.048873 1.076423 0.000000 14 C 2.678135 1.316176 2.073359 0.000000 15 H 3.739113 2.093034 2.419243 1.073761 0.000000 16 H 2.526811 2.090752 3.040808 1.073188 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.7888145 3.0422739 2.1093889 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 224.4694409419 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.687551952 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= 4.25D-02 5.19D-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= 1.22D-03 9.52D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-08 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 2.43D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.001008017 -0.000108444 -0.000820134 2 1 -0.000251097 0.000009796 -0.000063043 3 1 -0.000054462 -0.000124533 -0.000195092 4 6 0.000000341 0.001044816 0.000224793 5 1 -0.000021339 -0.000019275 0.000101294 6 6 0.001041627 0.003840823 0.000599985 7 1 0.000137509 0.000401870 0.000180311 8 1 0.000117763 0.000443364 -0.000028115 9 6 0.001008017 0.000108444 -0.000820134 10 1 0.000251097 -0.000009796 -0.000063043 11 1 0.000054462 0.000124533 -0.000195092 12 6 -0.000000341 -0.001044816 0.000224793 13 1 0.000021339 0.000019275 0.000101294 14 6 -0.001041627 -0.003840823 0.000599985 15 1 -0.000137509 -0.000401870 0.000180311 16 1 -0.000117763 -0.000443364 -0.000028115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840823 RMS 0.000903660 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 = 0.012980904 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 = 7.22694 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069362 0.777984 1.171281 2 1 0 0.340728 1.164959 2.098332 3 1 0 -1.121511 1.037579 1.141026 4 6 0 0.654522 1.381123 -0.006241 5 1 0 1.709210 1.551470 0.125873 6 6 0 0.091218 1.638752 -1.167486 7 1 0 0.651789 2.026688 -1.997038 8 1 0 -0.954136 1.465955 -1.339073 9 6 0 0.069362 -0.777984 1.171281 10 1 0 -0.340728 -1.164959 2.098332 11 1 0 1.121511 -1.037579 1.141026 12 6 0 -0.654522 -1.381123 -0.006241 13 1 0 -1.709210 -1.551470 0.125873 14 6 0 -0.091218 -1.638752 -1.167486 15 1 0 -0.651789 -2.026688 -1.997038 16 1 0 0.954136 -1.465955 -1.339073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138789 2.142087 0.000000 5 H 2.203288 2.431610 3.050836 1.076494 0.000000 6 C 2.497307 3.309426 2.676070 1.316121 2.073233 7 H 3.481029 4.196592 3.737696 2.092853 2.418827 8 H 2.749183 3.685515 2.522382 2.090794 3.040854 9 C 1.562141 2.169814 2.171490 2.527987 3.034524 10 H 2.169814 2.427530 2.525318 3.449968 3.933424 11 H 2.171490 2.525318 3.055722 2.717429 2.842376 12 C 2.527987 3.449968 2.717429 3.056731 3.768924 13 H 3.034524 3.933424 2.842376 3.768924 4.616691 14 C 3.363172 4.325845 3.681505 3.320281 3.884821 15 H 4.271259 5.286185 4.411101 4.157271 4.783752 16 H 3.519189 4.371925 4.089852 3.157858 3.438177 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073343 1.823824 0.000000 9 C 3.363172 4.271259 3.519189 0.000000 10 H 4.325845 5.286185 4.371925 1.085056 0.000000 11 H 3.681505 4.411101 4.089852 1.084123 1.752371 12 C 3.320281 4.157271 3.157858 1.508092 2.138789 13 H 3.884821 4.783752 3.438177 2.203288 2.431610 14 C 3.282577 3.830883 3.226961 2.497307 3.309426 15 H 3.830883 4.257836 3.566915 3.481029 4.196592 16 H 3.226961 3.566915 3.498228 2.749183 3.685515 11 12 13 14 15 11 H 0.000000 12 C 2.142087 0.000000 13 H 3.050836 1.076494 0.000000 14 C 2.676070 1.316121 2.073233 0.000000 15 H 3.737696 2.092853 2.418827 1.073727 0.000000 16 H 2.522382 2.090794 3.040854 1.073343 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8158180 2.9891265 2.0902652 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 224.0821307728 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.688156563 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= 4.25D-02 5.22D-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= 1.21D-03 9.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-08 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-12 2.31D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000887364 -0.000093143 -0.000726715 2 1 -0.000223235 0.000003887 -0.000065170 3 1 -0.000036499 -0.000110514 -0.000172033 4 6 -0.000026320 0.000882957 0.000158516 5 1 -0.000027391 -0.000028700 0.000079146 6 6 0.000897844 0.003318788 0.000577339 7 1 0.000118764 0.000339102 0.000162377 8 1 0.000110757 0.000395204 -0.000013460 9 6 0.000887364 0.000093143 -0.000726715 10 1 0.000223235 -0.000003887 -0.000065170 11 1 0.000036499 0.000110514 -0.000172033 12 6 0.000026320 -0.000882957 0.000158516 13 1 0.000027391 0.000028700 0.000079146 14 6 -0.000897844 -0.003318788 0.000577339 15 1 -0.000118764 -0.000339101 0.000162377 16 1 -0.000110757 -0.000395204 -0.000013460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318788 RMS 0.000782959 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 = 0.015492157 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 = 7.54128 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076060 0.777040 1.165364 2 1 0 0.322136 1.167163 2.096366 3 1 0 -1.129913 1.028370 1.125219 4 6 0 0.654751 1.387511 -0.004041 5 1 0 1.710203 1.548651 0.133955 6 6 0 0.097654 1.664729 -1.163704 7 1 0 0.664266 2.059513 -1.985849 8 1 0 -0.948436 1.501928 -1.341341 9 6 0 0.076060 -0.777040 1.165364 10 1 0 -0.322136 -1.167163 2.096366 11 1 0 1.129913 -1.028370 1.125219 12 6 0 -0.654751 -1.387511 -0.004041 13 1 0 -1.710203 -1.548651 0.133955 14 6 0 -0.097654 -1.664729 -1.163704 15 1 0 -0.664266 -2.059513 -1.985849 16 1 0 0.948436 -1.501928 -1.341341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084151 1.752380 0.000000 4 C 1.508068 2.137966 2.142251 0.000000 5 H 2.202255 2.433788 3.052795 1.076563 0.000000 6 C 2.498545 3.305453 2.674144 1.316064 2.073091 7 H 3.481804 4.192591 3.736453 2.092663 2.418374 8 H 2.751376 3.680251 2.518156 2.090854 3.040895 9 C 1.561507 2.169618 2.171517 2.527384 3.023751 10 H 2.169618 2.421603 2.532981 3.448532 3.918814 11 H 2.171517 2.532981 3.055650 2.708780 2.821415 12 C 2.527384 3.448532 2.708780 3.068476 3.772678 13 H 3.023751 3.918814 2.821415 3.772678 4.614376 14 C 3.374501 4.338651 3.682053 3.350687 3.908719 15 H 4.280439 5.296121 4.408015 4.189193 4.811499 16 H 3.539330 4.397059 4.099495 3.197417 3.473157 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073483 1.824034 0.000000 9 C 3.374501 4.280439 3.539330 0.000000 10 H 4.338651 5.296121 4.397059 1.085136 0.000000 11 H 3.682053 4.408015 4.099495 1.084151 1.752380 12 C 3.350687 4.189193 3.197417 1.508068 2.137966 13 H 3.908719 4.811499 3.473157 2.202255 2.433788 14 C 3.335183 3.889271 3.283764 2.498545 3.305453 15 H 3.889271 4.327976 3.630428 3.481804 4.192591 16 H 3.283764 3.630428 3.552643 2.751376 3.680251 11 12 13 14 15 11 H 0.000000 12 C 2.142251 0.000000 13 H 3.052795 1.076563 0.000000 14 C 2.674144 1.316064 2.073091 0.000000 15 H 3.736453 2.092663 2.418374 1.073697 0.000000 16 H 2.518156 2.090854 3.040895 1.073483 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8442608 2.9373566 2.0715557 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 223.7086916672 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.688679051 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= 4.26D-02 5.25D-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= 1.21D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-08 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000751904 -0.000077894 -0.000637194 2 1 -0.000191727 -0.000001750 -0.000065038 3 1 -0.000020516 -0.000094299 -0.000147715 4 6 -0.000040502 0.000745896 0.000091067 5 1 -0.000031867 -0.000033219 0.000057742 6 6 0.000755380 0.002855485 0.000554991 7 1 0.000098844 0.000285913 0.000145631 8 1 0.000103167 0.000348916 0.000000518 9 6 0.000751904 0.000077894 -0.000637194 10 1 0.000191727 0.000001750 -0.000065038 11 1 0.000020516 0.000094299 -0.000147715 12 6 0.000040502 -0.000745896 0.000091066 13 1 0.000031867 0.000033219 0.000057742 14 6 -0.000755380 -0.002855485 0.000554991 15 1 -0.000098844 -0.000285913 0.000145631 16 1 -0.000103167 -0.000348916 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855485 RMS 0.000673883 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 = 0.018291531 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85561 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082520 0.776098 1.159325 2 1 0 0.304073 1.169103 2.094084 3 1 0 -1.137851 1.019475 1.109551 4 6 0 0.654945 1.393700 -0.002073 5 1 0 1.711230 1.544950 0.141173 6 6 0 0.103800 1.690838 -1.159578 7 1 0 0.676320 2.092048 -1.974450 8 1 0 -0.943104 1.538826 -1.342657 9 6 0 0.082520 -0.776098 1.159325 10 1 0 -0.304073 -1.169103 2.094084 11 1 0 1.137851 -1.019475 1.109551 12 6 0 -0.654945 -1.393700 -0.002073 13 1 0 -1.711230 -1.544950 0.141173 14 6 0 -0.103800 -1.690838 -1.159578 15 1 0 -0.676320 -2.092048 -1.974450 16 1 0 0.943104 -1.538826 -1.342657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085211 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137155 2.142398 0.000000 5 H 2.201205 2.436229 3.054692 1.076631 0.000000 6 C 2.499755 3.301308 2.672335 1.316005 2.072937 7 H 3.482543 4.188481 3.735330 2.092467 2.417895 8 H 2.753593 3.674689 2.514155 2.090930 3.040934 9 C 1.560946 2.169486 2.171604 2.526765 3.012739 10 H 2.169486 2.415999 2.540544 3.446963 3.904023 11 H 2.171604 2.540544 3.055509 2.700430 2.800499 12 C 2.526765 3.446963 2.700430 3.079840 3.775576 13 H 3.012739 3.904023 2.800499 3.775576 4.610934 14 C 3.385785 4.351086 3.682934 3.380812 3.931490 15 H 4.289453 5.305587 4.405184 4.220543 4.837769 16 H 3.559592 4.421813 4.109574 3.237270 3.507342 6 7 8 9 10 6 C 0.000000 7 H 1.073669 0.000000 8 H 1.073608 1.824212 0.000000 9 C 3.385785 4.289453 3.559592 0.000000 10 H 4.351086 5.305587 4.421813 1.085211 0.000000 11 H 3.682934 4.405184 4.109574 1.084174 1.752381 12 C 3.380812 4.220543 3.237270 1.508023 2.137155 13 H 3.931490 4.837769 3.507342 2.201205 2.436229 14 C 3.388042 3.947509 3.341958 2.499755 3.301308 15 H 3.947509 4.397305 3.695076 3.482543 4.188481 16 H 3.341958 3.695076 3.609671 2.753593 3.674689 11 12 13 14 15 11 H 0.000000 12 C 2.142398 0.000000 13 H 3.054692 1.076631 0.000000 14 C 2.672335 1.316005 2.072937 0.000000 15 H 3.735330 2.092467 2.417895 1.073669 0.000000 16 H 2.514155 2.090930 3.040934 1.073608 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.8742433 2.8866604 2.0531298 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 223.3454855160 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000000 0.000068 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689126565 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= 4.26D-02 5.28D-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= 1.20D-03 9.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-08 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000610524 -0.000062500 -0.000551906 2 1 -0.000158293 -0.000006281 -0.000062374 3 1 -0.000007719 -0.000076915 -0.000123157 4 6 -0.000045499 0.000627222 0.000023526 5 1 -0.000034934 -0.000034842 0.000037082 6 6 0.000616724 0.002441786 0.000533450 7 1 0.000078942 0.000240270 0.000129457 8 1 0.000095066 0.000305207 0.000013921 9 6 0.000610524 0.000062500 -0.000551906 10 1 0.000158293 0.000006281 -0.000062374 11 1 0.000007719 0.000076915 -0.000123157 12 6 0.000045499 -0.000627222 0.000023526 13 1 0.000034934 0.000034842 0.000037082 14 6 -0.000616724 -0.002441785 0.000533450 15 1 -0.000078942 -0.000240270 0.000129457 16 1 -0.000095066 -0.000305207 0.000013921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441786 RMS 0.000575237 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 = 0.021397197 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16994 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088530 0.775185 1.153198 2 1 0 0.287070 1.170681 2.091463 3 1 0 -1.145083 1.011196 1.094323 4 6 0 0.655174 1.399676 -0.000442 5 1 0 1.712384 1.540332 0.147198 6 6 0 0.109488 1.717189 -1.155055 7 1 0 0.687606 2.124484 -1.962890 8 1 0 -0.938339 1.576771 -1.342723 9 6 0 0.088530 -0.775185 1.153198 10 1 0 -0.287070 -1.170681 2.091463 11 1 0 1.145083 -1.011196 1.094323 12 6 0 -0.655174 -1.399676 -0.000442 13 1 0 -1.712384 -1.540332 0.147198 14 6 0 -0.109488 -1.717189 -1.155055 15 1 0 -0.687606 -2.124484 -1.962890 16 1 0 0.938339 -1.576771 -1.342723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085281 0.000000 3 H 1.084191 1.752366 0.000000 4 C 1.507968 2.136353 2.142510 0.000000 5 H 2.200176 2.438919 3.056493 1.076696 0.000000 6 C 2.500922 3.296981 2.670595 1.315948 2.072779 7 H 3.483245 4.184249 3.734261 2.092272 2.417411 8 H 2.755782 3.668810 2.510341 2.091020 3.040973 9 C 1.560449 2.169368 2.171733 2.526260 3.001759 10 H 2.169368 2.410729 2.547756 3.445377 3.889418 11 H 2.171733 2.547756 3.055311 2.692735 2.780138 12 C 2.526260 3.445377 2.692735 3.090854 3.777668 13 H 3.001759 3.889418 2.780138 3.777668 4.606466 14 C 3.397116 4.363133 3.684595 3.410673 3.953040 15 H 4.298486 5.314686 4.403217 4.251348 4.862438 16 H 3.579913 4.445928 4.120365 3.277368 3.540529 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073721 1.824360 0.000000 9 C 3.397116 4.298486 3.579913 0.000000 10 H 4.363133 5.314686 4.445928 1.085281 0.000000 11 H 3.684595 4.403217 4.120365 1.084191 1.752366 12 C 3.410673 4.251348 3.277368 1.507968 2.136353 13 H 3.953040 4.862438 3.540529 2.200176 2.438919 14 C 3.441352 4.005797 3.401821 2.500922 3.296981 15 H 4.005797 4.465976 3.761219 3.483245 4.184249 16 H 3.401821 3.761219 3.669707 2.755782 3.668810 11 12 13 14 15 11 H 0.000000 12 C 2.142510 0.000000 13 H 3.056493 1.076696 0.000000 14 C 2.670595 1.315948 2.072779 0.000000 15 H 3.734261 2.092272 2.417411 1.073642 0.000000 16 H 2.510341 2.091020 3.040973 1.073721 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9058379 2.8368236 2.0348997 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 222.9896810137 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689505955 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= 4.27D-02 5.30D-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= 1.19D-03 9.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.65D-08 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.15D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.000471972 -0.000047454 -0.000471141 2 1 -0.000124723 -0.000009115 -0.000057172 3 1 0.000001167 -0.000059485 -0.000099314 4 6 -0.000044958 0.000521353 -0.000043441 5 1 -0.000037366 -0.000035334 0.000017105 6 6 0.000484865 0.002070828 0.000513618 7 1 0.000060245 0.000200661 0.000113402 8 1 0.000087266 0.000264821 0.000026942 9 6 0.000471972 0.000047454 -0.000471141 10 1 0.000124723 0.000009115 -0.000057171 11 1 -0.000001167 0.000059486 -0.000099314 12 6 0.000044958 -0.000521353 -0.000043441 13 1 0.000037365 0.000035334 0.000017105 14 6 -0.000484865 -0.002070828 0.000513618 15 1 -0.000060245 -0.000200661 0.000113402 16 1 -0.000087266 -0.000264821 0.000026942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070828 RMS 0.000486501 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 = 0.025011281 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48424 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093880 0.774331 1.147035 2 1 0 0.271685 1.171833 2.088488 3 1 0 -1.151385 1.003841 1.079868 4 6 0 0.655501 1.405354 0.000721 5 1 0 1.713779 1.534567 0.151599 6 6 0 0.114516 1.743870 -1.150069 7 1 0 0.697745 2.156903 -1.951254 8 1 0 -0.934405 1.615984 -1.341154 9 6 0 0.093880 -0.774331 1.147035 10 1 0 -0.271685 -1.171833 2.088488 11 1 0 1.151385 -1.003841 1.079868 12 6 0 -0.655501 -1.405354 0.000721 13 1 0 -1.713779 -1.534567 0.151599 14 6 0 -0.114516 -1.743870 -1.150069 15 1 0 -0.697745 -2.156903 -1.951254 16 1 0 0.934405 -1.615984 -1.341154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084207 1.752332 0.000000 4 C 1.507912 2.135560 2.142571 0.000000 5 H 2.199201 2.441874 3.058189 1.076760 0.000000 6 C 2.502024 3.292443 2.668852 1.315894 2.072629 7 H 3.483902 4.179881 3.733167 2.092085 2.416945 8 H 2.757888 3.662563 2.506620 2.091123 3.041023 9 C 1.560002 2.169217 2.171887 2.525961 2.990982 10 H 2.169217 2.405832 2.554358 3.443885 3.875333 11 H 2.171887 2.554358 3.055084 2.686015 2.760703 12 C 2.525961 3.443885 2.686015 3.101420 3.778808 13 H 2.990982 3.875333 2.760703 3.778808 4.600841 14 C 3.408585 4.374784 3.687497 3.440183 3.973054 15 H 4.307688 5.323514 4.402703 4.281490 4.885119 16 H 3.600286 4.469180 4.132233 3.317664 3.572353 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.073827 1.824480 0.000000 9 C 3.408585 4.307688 3.600286 0.000000 10 H 4.374784 5.323514 4.469180 1.085348 0.000000 11 H 3.687497 4.402703 4.132233 1.084207 1.752332 12 C 3.440183 4.281490 3.317664 1.507912 2.135560 13 H 3.973054 4.885119 3.572353 2.199201 2.441874 14 C 3.495253 4.064197 3.463719 2.502024 3.292443 15 H 4.064197 4.533907 3.829217 3.483902 4.179881 16 H 3.463719 3.829217 3.733372 2.757888 3.662563 11 12 13 14 15 11 H 0.000000 12 C 2.142571 0.000000 13 H 3.058189 1.076760 0.000000 14 C 2.668852 1.315894 2.072629 0.000000 15 H 3.733167 2.092085 2.416945 1.073615 0.000000 16 H 2.506620 2.091123 3.041023 1.073827 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9390514 2.7877750 2.0168470 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 222.6398975647 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000007 Rot= 1.000000 0.000000 0.000000 0.000098 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.689824194 A.U. after 9 cycles NFock= 9 Conv=0.93D-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= 4.27D-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= 1.19D-03 9.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-08 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.08D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000343731 -0.000033559 -0.000395302 2 1 -0.000092652 -0.000009997 -0.000049680 3 1 0.000005969 -0.000043059 -0.000076982 4 6 -0.000042237 0.000425011 -0.000109579 5 1 -0.000040675 -0.000035890 -0.000002369 6 6 0.000363104 0.001738066 0.000496888 7 1 0.000043821 0.000166189 0.000097148 8 1 0.000081401 0.000228353 0.000039876 9 6 0.000343731 0.000033559 -0.000395303 10 1 0.000092652 0.000009997 -0.000049680 11 1 -0.000005969 0.000043059 -0.000076982 12 6 0.000042237 -0.000425011 -0.000109579 13 1 0.000040675 0.000035890 -0.000002369 14 6 -0.000363104 -0.001738066 0.000496888 15 1 -0.000043821 -0.000166189 0.000097148 16 1 -0.000081401 -0.000228353 0.000039876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738066 RMS 0.000407780 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 = 0.029731296 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 = 8.79851 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098359 0.773566 1.140918 2 1 0 0.258514 1.172536 2.085160 3 1 0 -1.156548 0.997723 1.066572 4 6 0 0.655978 1.410570 0.001253 5 1 0 1.715538 1.527207 0.153829 6 6 0 0.118648 1.770917 -1.144556 7 1 0 0.706328 2.189233 -1.939686 8 1 0 -0.931624 1.656761 -1.337477 9 6 0 0.098359 -0.773566 1.140918 10 1 0 -0.258514 -1.172536 2.085160 11 1 0 1.156548 -0.997723 1.066572 12 6 0 -0.655978 -1.410570 0.001253 13 1 0 -1.715538 -1.527207 0.153829 14 6 0 -0.118648 -1.770917 -1.144556 15 1 0 -0.706328 -2.189233 -1.939686 16 1 0 0.931624 -1.656761 -1.337477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752278 0.000000 4 C 1.507858 2.134785 2.142568 0.000000 5 H 2.198304 2.445148 3.059792 1.076825 0.000000 6 C 2.503036 3.287657 2.667028 1.315846 2.072500 7 H 3.484502 4.175356 3.731969 2.091912 2.416524 8 H 2.759856 3.655864 2.502873 2.091240 3.041093 9 C 1.559589 2.168999 2.172046 2.525911 2.980465 10 H 2.168999 2.401391 2.560080 3.442586 3.862063 11 H 2.172046 2.560080 3.054868 2.680551 2.742416 12 C 2.525911 3.442586 2.680551 3.111279 3.778611 13 H 2.980465 3.862063 2.742416 3.778611 4.593662 14 C 3.420263 4.386027 3.692112 3.469118 3.990948 15 H 4.317167 5.332148 4.404200 4.310650 4.905117 16 H 3.620745 4.491374 4.145624 3.358079 3.602245 6 7 8 9 10 6 C 0.000000 7 H 1.073587 0.000000 8 H 1.073928 1.824574 0.000000 9 C 3.420263 4.317167 3.620745 0.000000 10 H 4.386027 5.332148 4.491374 1.085416 0.000000 11 H 3.692112 4.404200 4.145624 1.084222 1.752278 12 C 3.469118 4.310650 3.358079 1.507858 2.134785 13 H 3.990948 4.905117 3.602245 2.198304 2.445148 14 C 3.549774 4.122573 3.528048 2.503036 3.287657 15 H 4.122573 4.600714 3.899370 3.484502 4.175356 16 H 3.528048 3.899370 3.801463 2.759856 3.655864 11 12 13 14 15 11 H 0.000000 12 C 2.142568 0.000000 13 H 3.059792 1.076825 0.000000 14 C 2.667028 1.315846 2.072500 0.000000 15 H 3.731969 2.091912 2.416524 1.073587 0.000000 16 H 2.502873 2.091240 3.041093 1.073928 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 4.9737794 2.7396301 1.9990426 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 222.2966702765 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000035 Rot= 1.000000 0.000000 0.000000 0.000118 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690088655 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= 4.28D-02 5.32D-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 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-08 4.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.21D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-12 2.10D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.12D-08. 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 -0.000231212 -0.000021694 -0.000325066 2 1 -0.000063412 -0.000009047 -0.000040390 3 1 0.000007094 -0.000028473 -0.000056765 4 6 -0.000039861 0.000337988 -0.000174897 5 1 -0.000047171 -0.000036959 -0.000021596 6 6 0.000254651 0.001441111 0.000484974 7 1 0.000030412 0.000136522 0.000080589 8 1 0.000080041 0.000196107 0.000053149 9 6 0.000231212 0.000021693 -0.000325066 10 1 0.000063412 0.000009047 -0.000040390 11 1 -0.000007093 0.000028473 -0.000056765 12 6 0.000039861 -0.000337988 -0.000174897 13 1 0.000047171 0.000036959 -0.000021596 14 6 -0.000254651 -0.001441111 0.000484974 15 1 -0.000030412 -0.000136522 0.000080589 16 1 -0.000080041 -0.000196107 0.000053150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441111 RMS 0.000339760 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 = 0.036948943 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 = 9.11272 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101758 0.772925 1.134965 2 1 0 0.248192 1.172798 2.081495 3 1 0 -1.160373 0.993153 1.054889 4 6 0 0.656632 1.415082 0.000964 5 1 0 1.717758 1.517650 0.153240 6 6 0 0.121628 1.798276 -1.138456 7 1 0 0.712930 2.221232 -1.928390 8 1 0 -0.930337 1.699389 -1.331158 9 6 0 0.101758 -0.772925 1.134965 10 1 0 -0.248192 -1.172798 2.081495 11 1 0 1.160373 -0.993153 1.054889 12 6 0 -0.656632 -1.415082 0.000964 13 1 0 -1.717758 -1.517650 0.153240 14 6 0 -0.121628 -1.798276 -1.138456 15 1 0 -0.712930 -2.221232 -1.928390 16 1 0 0.930337 -1.699389 -1.331158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084241 1.752212 0.000000 4 C 1.507806 2.134042 2.142495 0.000000 5 H 2.197508 2.448819 3.061324 1.076892 0.000000 6 C 2.503935 3.282579 2.665053 1.315806 2.072405 7 H 3.485033 4.170656 3.730602 2.091759 2.416173 8 H 2.761638 3.648620 2.498981 2.091376 3.041197 9 C 1.559189 2.168687 2.172192 2.526107 2.970181 10 H 2.168687 2.397545 2.564633 3.441575 3.849888 11 H 2.172192 2.564633 3.054713 2.676585 2.725395 12 C 2.526107 3.441575 2.676585 3.120014 3.776484 13 H 2.970181 3.849888 2.725395 3.776484 4.584301 14 C 3.432188 4.396832 3.698895 3.497090 4.005894 15 H 4.326968 5.340634 4.408222 4.338304 4.921449 16 H 3.641335 4.512315 4.161018 3.398440 3.629436 6 7 8 9 10 6 C 0.000000 7 H 1.073557 0.000000 8 H 1.074031 1.824645 0.000000 9 C 3.432188 4.326968 3.641335 0.000000 10 H 4.396832 5.340634 4.512315 1.085487 0.000000 11 H 3.698895 4.408222 4.161018 1.084241 1.752212 12 C 3.497090 4.338304 3.398440 1.507806 2.134042 13 H 4.005894 4.921449 3.629436 2.197508 2.448819 14 C 3.604769 4.180541 3.595108 2.503935 3.282579 15 H 4.180541 4.665678 3.971802 3.485033 4.170656 16 H 3.595108 3.971802 3.874764 2.761638 3.648620 11 12 13 14 15 11 H 0.000000 12 C 2.142495 0.000000 13 H 3.061324 1.076892 0.000000 14 C 2.665053 1.315806 2.072405 0.000000 15 H 3.730602 2.091759 2.416173 1.073557 0.000000 16 H 2.498981 2.091376 3.041197 1.074031 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0097598 2.6927194 1.9816539 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 221.9626587076 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000068 Rot= 1.000000 0.000000 0.000000 0.000144 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690307240 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= 4.28D-02 5.33D-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= 1.18D-03 9.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-08 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.12D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000137573 -0.000012467 -0.000261340 2 1 -0.000038062 -0.000006814 -0.000030169 3 1 0.000005630 -0.000016301 -0.000039128 4 6 -0.000039071 0.000262785 -0.000238997 5 1 -0.000059873 -0.000038330 -0.000040805 6 6 0.000162112 0.001179405 0.000479305 7 1 0.000020217 0.000111653 0.000063915 8 1 0.000086502 0.000168069 0.000067220 9 6 0.000137573 0.000012467 -0.000261340 10 1 0.000038062 0.000006814 -0.000030168 11 1 -0.000005630 0.000016301 -0.000039128 12 6 0.000039071 -0.000262785 -0.000238997 13 1 0.000059872 0.000038331 -0.000040805 14 6 -0.000162112 -0.001179404 0.000479305 15 1 -0.000020217 -0.000111653 0.000063915 16 1 -0.000086502 -0.000168069 0.000067220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179405 RMS 0.000283597 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 = 0.049309179 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42685 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103891 0.772435 1.129329 2 1 0 0.241337 1.172656 2.077533 3 1 0 -1.162694 0.990405 1.045310 4 6 0 0.657458 1.418610 -0.000334 5 1 0 1.720469 1.505277 0.149176 6 6 0 0.123222 1.825766 -1.131741 7 1 0 0.717160 2.252480 -1.917625 8 1 0 -0.930821 1.743995 -1.321694 9 6 0 0.103891 -0.772435 1.129329 10 1 0 -0.241337 -1.172656 2.077533 11 1 0 1.162694 -0.990405 1.045310 12 6 0 -0.657458 -1.418610 -0.000334 13 1 0 -1.720469 -1.505277 0.149176 14 6 0 -0.123222 -1.825766 -1.131741 15 1 0 -0.717160 -2.252480 -1.917625 16 1 0 0.930821 -1.743995 -1.321694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133350 2.142355 0.000000 5 H 2.196827 2.452964 3.062806 1.076967 0.000000 6 C 2.504700 3.277185 2.662885 1.315775 2.072356 7 H 3.485482 4.165779 3.729030 2.091627 2.415907 8 H 2.763196 3.640759 2.494868 2.091530 3.041346 9 C 1.558781 2.168263 2.172304 2.526510 2.960068 10 H 2.168263 2.394466 2.567727 3.440934 3.839085 11 H 2.172304 2.567727 3.054676 2.674321 2.709723 12 C 2.526510 3.440934 2.674321 3.127111 3.771738 13 H 2.960068 3.839085 2.709723 3.771738 4.572035 14 C 3.444337 4.407140 3.708217 3.523566 4.016939 15 H 4.337065 5.348978 4.415177 4.363769 4.932995 16 H 3.662043 4.531775 4.178811 3.438428 3.653049 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.074140 1.824701 0.000000 9 C 3.444337 4.337065 3.662043 0.000000 10 H 4.407140 5.348978 4.531775 1.085565 0.000000 11 H 3.708217 4.415177 4.178811 1.084267 1.752143 12 C 3.523566 4.363769 3.438428 1.507758 2.133350 13 H 4.016939 4.932995 3.653049 2.196827 2.452964 14 C 3.659839 4.237446 3.664900 2.504700 3.277185 15 H 4.237446 4.727784 4.046306 3.485482 4.165779 16 H 3.664900 4.046306 3.953705 2.763196 3.640759 11 12 13 14 15 11 H 0.000000 12 C 2.142355 0.000000 13 H 3.062806 1.076967 0.000000 14 C 2.662885 1.315775 2.072356 0.000000 15 H 3.729030 2.091627 2.415907 1.073527 0.000000 16 H 2.494868 2.091530 3.041346 1.074140 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0465486 2.6475786 1.9649318 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 221.6424377491 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000107 Rot= 1.000000 0.000000 0.000000 0.000175 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690488289 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= 4.29D-02 5.33D-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= 1.18D-03 9.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-08 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-12 2.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000063995 -0.000006011 -0.000205007 2 1 -0.000017505 -0.000004265 -0.000020469 3 1 0.000003491 -0.000006869 -0.000024451 4 6 -0.000039721 0.000202956 -0.000300186 5 1 -0.000081807 -0.000039336 -0.000059873 6 6 0.000086937 0.000953720 0.000479962 7 1 0.000012643 0.000091583 0.000047813 8 1 0.000104010 0.000143889 0.000082211 9 6 0.000063995 0.000006011 -0.000205007 10 1 0.000017505 0.000004265 -0.000020469 11 1 -0.000003491 0.000006869 -0.000024451 12 6 0.000039721 -0.000202956 -0.000300186 13 1 0.000081807 0.000039336 -0.000059873 14 6 -0.000086937 -0.000953720 0.000479962 15 1 -0.000012643 -0.000091583 0.000047813 16 1 -0.000104010 -0.000143889 0.000082211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953720 RMS 0.000240562 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 = 0.070590759 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 = 9.74090 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104645 0.772114 1.124163 2 1 0 0.238388 1.172163 2.073337 3 1 0 -1.163427 0.989642 1.038256 4 6 0 0.658409 1.420918 -0.002780 5 1 0 1.723577 1.489699 0.141162 6 6 0 0.123303 1.853076 -1.124434 7 1 0 0.718779 2.282467 -1.907653 8 1 0 -0.933161 1.790394 -1.308768 9 6 0 0.104645 -0.772114 1.124163 10 1 0 -0.238388 -1.172163 2.073337 11 1 0 1.163427 -0.989642 1.038256 12 6 0 -0.658409 -1.420918 -0.002780 13 1 0 -1.723577 -1.489699 0.141162 14 6 0 -0.123303 -1.853076 -1.124434 15 1 0 -0.718779 -2.282467 -1.907653 16 1 0 0.933161 -1.790394 -1.308768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132735 2.142158 0.000000 5 H 2.196273 2.457624 3.064249 1.077048 0.000000 6 C 2.505320 3.271487 2.660530 1.315753 2.072354 7 H 3.485843 4.160749 3.727261 2.091519 2.415728 8 H 2.764505 3.632268 2.490532 2.091701 3.041540 9 C 1.558347 2.167725 2.172365 2.527063 2.950090 10 H 2.167725 2.392317 2.569141 3.440723 3.829898 11 H 2.172365 2.569141 3.054801 2.673874 2.695493 12 C 2.527063 3.440723 2.673874 3.132099 3.763811 13 H 2.950090 3.829898 2.695493 3.763811 4.556280 14 C 3.456611 4.416858 3.720233 3.547989 4.023288 15 H 4.347359 5.357137 4.425244 4.386371 4.938824 16 H 3.682749 4.549515 4.199143 3.477588 3.672338 6 7 8 9 10 6 C 0.000000 7 H 1.073499 0.000000 8 H 1.074255 1.824748 0.000000 9 C 3.456611 4.347359 3.682749 0.000000 10 H 4.416858 5.357137 4.549515 1.085653 0.000000 11 H 3.720233 4.425244 4.199143 1.084304 1.752082 12 C 3.547989 4.386371 3.477588 1.507713 2.132735 13 H 4.023288 4.938824 3.672338 2.196273 2.457624 14 C 3.714348 4.292465 3.736940 2.505320 3.271487 15 H 4.292465 4.785938 4.122235 3.485843 4.160749 16 H 3.736940 4.122235 4.037969 2.764505 3.632268 11 12 13 14 15 11 H 0.000000 12 C 2.142158 0.000000 13 H 3.064249 1.077048 0.000000 14 C 2.660530 1.315753 2.072354 0.000000 15 H 3.727261 2.091519 2.415728 1.073499 0.000000 16 H 2.490532 2.091701 3.041540 1.074255 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0835887 2.6048412 1.9491527 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 221.3414912085 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000148 Rot= 1.000000 0.000000 0.000000 0.000207 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690640149 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= 4.29D-02 5.33D-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= 1.18D-03 9.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-08 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.15D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000010030 -0.000001815 -0.000156643 2 1 -0.000002471 -0.000002634 -0.000013271 3 1 0.000003114 -0.000000258 -0.000013005 4 6 -0.000040788 0.000160606 -0.000354528 5 1 -0.000114009 -0.000039210 -0.000077888 6 6 0.000029095 0.000765320 0.000484459 7 1 0.000006427 0.000075890 0.000033517 8 1 0.000133470 0.000122967 0.000097359 9 6 0.000010030 0.000001815 -0.000156643 10 1 0.000002471 0.000002634 -0.000013271 11 1 -0.000003114 0.000000258 -0.000013005 12 6 0.000040788 -0.000160606 -0.000354528 13 1 0.000114009 0.000039210 -0.000077888 14 6 -0.000029095 -0.000765320 0.000484459 15 1 -0.000006427 -0.000075890 0.000033517 16 1 -0.000133470 -0.000122967 0.000097359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765320 RMS 0.000211084 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 = 0.103565566 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05490 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104046 0.771958 1.119572 2 1 0 0.239397 1.171380 2.068976 3 1 0 -1.162623 0.990820 1.033906 4 6 0 0.659395 1.421912 -0.006396 5 1 0 1.726843 1.470947 0.129115 6 6 0 0.121930 1.879851 -1.116615 7 1 0 0.717822 2.310761 -1.898647 8 1 0 -0.937140 1.838082 -1.292406 9 6 0 0.104046 -0.771958 1.119572 10 1 0 -0.239397 -1.171380 2.068976 11 1 0 1.162623 -0.990820 1.033906 12 6 0 -0.659395 -1.421912 -0.006396 13 1 0 -1.726843 -1.470947 0.129115 14 6 0 -0.121930 -1.879851 -1.116615 15 1 0 -0.717822 -2.310761 -1.898647 16 1 0 0.937140 -1.838082 -1.292406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132213 2.141919 0.000000 5 H 2.195847 2.462782 3.065645 1.077132 0.000000 6 C 2.505798 3.265535 2.658043 1.315737 2.072388 7 H 3.486120 4.155612 3.725344 2.091431 2.415623 8 H 2.765556 3.623205 2.486045 2.091875 3.041762 9 C 1.557876 2.167083 2.172366 2.527703 2.940255 10 H 2.167083 2.391185 2.568817 3.440953 3.822440 11 H 2.172366 2.568817 3.055105 2.675209 2.682776 12 C 2.527703 3.440953 2.675209 3.134732 3.752483 13 H 2.940255 3.822440 2.682776 3.752483 4.536814 14 C 3.468853 4.425896 3.734774 3.569972 4.024631 15 H 4.357698 5.365036 4.438261 4.405700 4.938575 16 H 3.703243 4.565368 4.221779 3.515469 3.687007 6 7 8 9 10 6 C 0.000000 7 H 1.073474 0.000000 8 H 1.074373 1.824789 0.000000 9 C 3.468853 4.357698 3.703243 0.000000 10 H 4.425896 5.365036 4.565368 1.085752 0.000000 11 H 3.734774 4.438261 4.221779 1.084354 1.752036 12 C 3.569972 4.405700 3.515469 1.507676 2.132213 13 H 4.024631 4.938575 3.687007 2.195847 2.462782 14 C 3.767603 4.344881 3.810314 2.505798 3.265535 15 H 4.344881 4.839374 4.198634 3.486120 4.155612 16 H 3.810314 4.198634 4.126391 2.765556 3.623205 11 12 13 14 15 11 H 0.000000 12 C 2.141919 0.000000 13 H 3.065645 1.077132 0.000000 14 C 2.658043 1.315737 2.072388 0.000000 15 H 3.725344 2.091431 2.415623 1.073474 0.000000 16 H 2.486045 2.091875 3.041762 1.074373 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): 5.1204102 2.5650087 1.9345160 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 221.0643295572 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000188 Rot= 1.000000 0.000000 0.000000 0.000237 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690770425 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= 4.30D-02 5.33D-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= 1.18D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-08 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.17D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.14D-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 0.000026369 0.000001039 -0.000116500 2 1 0.000006891 -0.000002801 -0.000010145 3 1 0.000006233 0.000003760 -0.000004798 4 6 -0.000041357 0.000134615 -0.000397053 5 1 -0.000153504 -0.000037325 -0.000093134 6 6 -0.000012756 0.000614389 0.000488417 7 1 0.000000324 0.000063744 0.000022355 8 1 0.000171429 0.000104532 0.000110858 9 6 -0.000026369 -0.000001039 -0.000116500 10 1 -0.000006891 0.000002801 -0.000010145 11 1 -0.000006233 -0.000003760 -0.000004798 12 6 0.000041357 -0.000134615 -0.000397052 13 1 0.000153504 0.000037325 -0.000093134 14 6 0.000012756 -0.000614389 0.000488417 15 1 -0.000000324 -0.000063744 0.000022355 16 1 -0.000171429 -0.000104532 0.000110858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614389 RMS 0.000193538 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 = 0.146717589 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36894 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102269 0.771940 1.115564 2 1 0 0.243956 1.170365 2.064501 3 1 0 -1.160485 0.993675 1.032100 4 6 0 0.660304 1.421680 -0.011077 5 1 0 1.729938 1.449469 0.113394 6 6 0 0.119350 1.905840 -1.108385 7 1 0 0.714621 2.337192 -1.890618 8 1 0 -0.942276 1.886428 -1.272972 9 6 0 0.102269 -0.771940 1.115564 10 1 0 -0.243956 -1.170365 2.064501 11 1 0 1.160485 -0.993675 1.032100 12 6 0 -0.660304 -1.421680 -0.011077 13 1 0 -1.729938 -1.449469 0.113394 14 6 0 -0.119350 -1.905840 -1.108385 15 1 0 -0.714621 -2.337192 -1.890618 16 1 0 0.942276 -1.886428 -1.272972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131790 2.141654 0.000000 5 H 2.195534 2.468372 3.066971 1.077209 0.000000 6 C 2.506151 3.259395 2.655503 1.315723 2.072440 7 H 3.486324 4.150419 3.723351 2.091360 2.415571 8 H 2.766370 3.613671 2.481528 2.092040 3.041984 9 C 1.557371 2.166358 2.172306 2.528378 2.930582 10 H 2.166358 2.391042 2.566895 3.441571 3.816622 11 H 2.172306 2.566895 3.055563 2.678123 2.671563 12 C 2.528378 3.441571 2.678123 3.135077 3.737947 13 H 2.930582 3.816622 2.671563 3.737947 4.513820 14 C 3.480912 4.434212 3.751376 3.589476 4.021281 15 H 4.367930 5.372597 4.453735 4.421789 4.932619 16 H 3.723319 4.579341 4.246170 3.551826 3.697381 6 7 8 9 10 6 C 0.000000 7 H 1.073453 0.000000 8 H 1.074484 1.824824 0.000000 9 C 3.480912 4.367930 3.723319 0.000000 10 H 4.434212 5.372597 4.579341 1.085861 0.000000 11 H 3.751376 4.453735 4.246170 1.084414 1.752007 12 C 3.589476 4.421789 3.551826 1.507648 2.131790 13 H 4.021281 4.932619 3.697381 2.195534 2.468372 14 C 3.819147 4.394396 3.884018 2.506151 3.259395 15 H 4.394396 4.888006 4.274609 3.486324 4.150419 16 H 3.884018 4.274609 4.217343 2.766370 3.613671 11 12 13 14 15 11 H 0.000000 12 C 2.141654 0.000000 13 H 3.066971 1.077209 0.000000 14 C 2.655503 1.315723 2.072440 0.000000 15 H 3.723351 2.091360 2.415571 1.073453 0.000000 16 H 2.481528 2.092040 3.041984 1.074484 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): 5.1568624 2.5282225 1.9210527 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 220.8126324788 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000223 Rot= 1.000000 0.000000 0.000000 0.000262 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690885247 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= 4.31D-02 5.32D-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 9.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-08 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-12 2.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000048624 0.000003303 -0.000084618 2 1 0.000011410 -0.000004687 -0.000011053 3 1 0.000012571 0.000005729 0.000000546 4 6 -0.000041426 0.000121204 -0.000424923 5 1 -0.000194066 -0.000033377 -0.000103984 6 6 -0.000040727 0.000498268 0.000488368 7 1 -0.000006019 0.000054299 0.000014916 8 1 0.000211078 0.000087815 0.000120749 9 6 -0.000048624 -0.000003303 -0.000084618 10 1 -0.000011410 0.000004687 -0.000011053 11 1 -0.000012571 -0.000005729 0.000000546 12 6 0.000041426 -0.000121204 -0.000424923 13 1 0.000194066 0.000033377 -0.000103984 14 6 0.000040727 -0.000498268 0.000488368 15 1 0.000006019 -0.000054299 0.000014916 16 1 -0.000211078 -0.000087815 0.000120749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498268 RMS 0.000184283 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193890793 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68306 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099582 0.772023 1.112059 2 1 0 0.251355 1.169169 2.059930 3 1 0 -1.157302 0.997814 1.032416 4 6 0 0.661030 1.420446 -0.016640 5 1 0 1.732529 1.425931 0.094624 6 6 0 0.115913 1.930973 -1.099831 7 1 0 0.709684 2.361890 -1.883420 8 1 0 -0.947974 1.934917 -1.251013 9 6 0 0.099582 -0.772023 1.112059 10 1 0 -0.251355 -1.169169 2.059930 11 1 0 1.157302 -0.997814 1.032416 12 6 0 -0.661030 -1.420446 -0.016640 13 1 0 -1.732529 -1.425931 0.094624 14 6 0 -0.115913 -1.930973 -1.099831 15 1 0 -0.709684 -2.361890 -1.883420 16 1 0 0.947974 -1.934917 -1.251013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085975 0.000000 3 H 1.084479 1.751987 0.000000 4 C 1.507629 2.131459 2.141371 0.000000 5 H 2.195314 2.474315 3.068201 1.077274 0.000000 6 C 2.506404 3.253119 2.652987 1.315710 2.072495 7 H 3.486472 4.145197 3.721349 2.091303 2.415551 8 H 2.766984 3.603762 2.477100 2.092187 3.042186 9 C 1.556837 2.165576 2.172193 2.529052 2.921077 10 H 2.165576 2.391765 2.563658 3.442484 3.812186 11 H 2.172193 2.563658 3.056128 2.682310 2.661744 12 C 2.529052 3.442484 2.682310 3.133451 3.720668 13 H 2.921077 3.812186 2.661744 3.720668 4.487733 14 C 3.492694 4.441830 3.769451 3.606793 4.014009 15 H 4.377959 5.379775 4.471026 4.435064 4.921855 16 H 3.742860 4.591619 4.271667 3.586708 3.704263 6 7 8 9 10 6 C 0.000000 7 H 1.073436 0.000000 8 H 1.074582 1.824849 0.000000 9 C 3.492694 4.377959 3.742860 0.000000 10 H 4.441830 5.379775 4.591619 1.085975 0.000000 11 H 3.769451 4.471026 4.271667 1.084479 1.751987 12 C 3.606793 4.435064 3.586708 1.507629 2.131459 13 H 4.014009 4.921855 3.704263 2.195314 2.474315 14 C 3.868898 4.441204 3.957308 2.506404 3.253119 15 H 4.441204 4.932413 4.349629 3.486472 4.145197 16 H 3.957308 4.349629 4.309319 2.766984 3.603762 11 12 13 14 15 11 H 0.000000 12 C 2.141371 0.000000 13 H 3.068201 1.077274 0.000000 14 C 2.652987 1.315710 2.072495 0.000000 15 H 3.721349 2.091303 2.415551 1.073436 0.000000 16 H 2.477100 2.092187 3.042186 1.074582 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): 5.1931759 2.4942343 1.9086240 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 220.5848740206 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000250 Rot= 1.000000 0.000000 0.000000 0.000279 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.690988977 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= 4.32D-02 5.30D-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 8.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-12 2.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000060709 0.000005233 -0.000060605 2 1 0.000012614 -0.000007425 -0.000014456 3 1 0.000020237 0.000006333 0.000003685 4 6 -0.000041678 0.000116138 -0.000439342 5 1 -0.000229999 -0.000027440 -0.000109923 6 6 -0.000057330 0.000411082 0.000483793 7 1 -0.000012076 0.000046977 0.000010708 8 1 0.000246328 0.000072217 0.000126140 9 6 -0.000060709 -0.000005233 -0.000060606 10 1 -0.000012614 0.000007425 -0.000014455 11 1 -0.000020237 -0.000006333 0.000003686 12 6 0.000041678 -0.000116138 -0.000439342 13 1 0.000229999 0.000027440 -0.000109923 14 6 0.000057330 -0.000411082 0.000483793 15 1 0.000012076 -0.000046977 0.000010708 16 1 -0.000246328 -0.000072217 0.000126140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483793 RMS 0.000179450 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 = 0.238458936 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 = 10.99726 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096259 0.772166 1.108930 2 1 0 0.260832 1.167825 2.055253 3 1 0 -1.153361 1.002839 1.034352 4 6 0 0.661491 1.418475 -0.022892 5 1 0 1.734354 1.400995 0.073469 6 6 0 0.111960 1.955329 -1.091008 7 1 0 0.703526 2.385169 -1.876832 8 1 0 -0.953692 1.983235 -1.227060 9 6 0 0.096259 -0.772166 1.108930 10 1 0 -0.260832 -1.167825 2.055253 11 1 0 1.153361 -1.002839 1.034352 12 6 0 -0.661491 -1.418475 -0.022892 13 1 0 -1.734354 -1.400995 0.073469 14 6 0 -0.111960 -1.955329 -1.091008 15 1 0 -0.703526 -2.385169 -1.876832 16 1 0 0.953692 -1.983235 -1.227060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131207 2.141075 0.000000 5 H 2.195164 2.480545 3.069319 1.077324 0.000000 6 C 2.506583 3.246735 2.650553 1.315700 2.072548 7 H 3.486576 4.139952 3.719390 2.091258 2.415550 8 H 2.767441 3.593542 2.472858 2.092316 3.042362 9 C 1.556286 2.164759 2.172039 2.529708 2.911729 10 H 2.164759 2.393198 2.559420 3.443591 3.808815 11 H 2.172039 2.559420 3.056748 2.687464 2.653161 12 C 2.529708 3.443591 2.687464 3.130267 3.701184 13 H 2.911729 3.808815 2.653161 3.701184 4.459044 14 C 3.504170 4.448824 3.788460 3.622383 4.003723 15 H 4.387747 5.386563 4.489537 4.446131 4.907339 16 H 3.761846 4.602480 4.297707 3.620364 3.708614 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074664 1.824863 0.000000 9 C 3.504170 4.387747 3.761846 0.000000 10 H 4.448824 5.386563 4.602480 1.086088 0.000000 11 H 3.788460 4.489537 4.297708 1.084544 1.751971 12 C 3.622383 4.446131 3.620364 1.507621 2.131207 13 H 4.003723 4.907339 3.708614 2.195164 2.480545 14 C 3.917064 4.485807 4.029803 2.506583 3.246735 15 H 4.485807 4.973523 4.423544 3.486576 4.139952 16 H 4.029803 4.423544 4.401249 2.767441 3.593542 11 12 13 14 15 11 H 0.000000 12 C 2.141075 0.000000 13 H 3.069319 1.077324 0.000000 14 C 2.650553 1.315700 2.072548 0.000000 15 H 3.719390 2.091258 2.415550 1.073421 0.000000 16 H 2.472858 2.092316 3.042362 1.074664 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): 5.2298247 2.4625749 1.8970006 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 220.3775279550 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000271 Rot= 1.000000 0.000000 0.000000 0.000289 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691084416 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= 4.32D-02 5.29D-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= 1.19D-03 8.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-08 5.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-12 2.19D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000066131 0.000006781 -0.000043373 2 1 0.000011980 -0.000010124 -0.000018601 3 1 0.000027370 0.000006147 0.000005316 4 6 -0.000042709 0.000116255 -0.000444019 5 1 -0.000258765 -0.000019857 -0.000111567 6 6 -0.000065238 0.000345299 0.000476170 7 1 -0.000017198 0.000041376 0.000008693 8 1 0.000274482 0.000057328 0.000127383 9 6 -0.000066131 -0.000006781 -0.000043373 10 1 -0.000011980 0.000010124 -0.000018601 11 1 -0.000027370 -0.000006147 0.000005316 12 6 0.000042710 -0.000116255 -0.000444019 13 1 0.000258764 0.000019858 -0.000111567 14 6 0.000065238 -0.000345298 0.000476169 15 1 0.000017198 -0.000041377 0.000008692 16 1 -0.000274483 -0.000057328 0.000127383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476170 RMS 0.000176442 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 = 0.277110939 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 = 11.31153 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092524 0.772341 1.106053 2 1 0 0.271744 1.166362 2.050449 3 1 0 -1.148900 1.008424 1.037453 4 6 0 0.661632 1.416006 -0.029672 5 1 0 1.735229 1.375197 0.050483 6 6 0 0.107766 1.979051 -1.081941 7 1 0 0.696571 2.407386 -1.870636 8 1 0 -0.959014 2.031231 -1.201540 9 6 0 0.092524 -0.772341 1.106053 10 1 0 -0.271744 -1.166362 2.050449 11 1 0 1.148900 -1.008424 1.037453 12 6 0 -0.661632 -1.416006 -0.029672 13 1 0 -1.735229 -1.375197 0.050483 14 6 0 -0.107766 -1.979051 -1.081941 15 1 0 -0.696571 -2.407386 -1.870636 16 1 0 0.959014 -2.031231 -1.201540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086199 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131018 2.140772 0.000000 5 H 2.195073 2.487019 3.070315 1.077358 0.000000 6 C 2.506708 3.240250 2.648237 1.315696 2.072597 7 H 3.486649 4.134673 3.717505 2.091220 2.415558 8 H 2.767778 3.583043 2.468863 2.092432 3.042514 9 C 1.555726 2.163925 2.171857 2.530339 2.902520 10 H 2.163925 2.395200 2.554458 3.444811 3.806222 11 H 2.171857 2.554458 3.057378 2.693334 2.645665 12 C 2.530339 3.444811 2.693334 3.125911 3.679970 13 H 2.902520 3.806222 2.645665 3.679970 4.428176 14 C 3.515353 4.455280 3.807991 3.636710 3.991240 15 H 4.397296 5.392978 4.508807 4.455580 4.890019 16 H 3.780309 4.612199 4.323876 3.653103 3.711310 6 7 8 9 10 6 C 0.000000 7 H 1.073407 0.000000 8 H 1.074732 1.824869 0.000000 9 C 3.515353 4.397296 3.780309 0.000000 10 H 4.455280 5.392978 4.612199 1.086199 0.000000 11 H 3.807991 4.508807 4.323876 1.084606 1.751951 12 C 3.636710 4.455580 3.653103 1.507623 2.131018 13 H 3.991240 4.890019 3.711310 2.195073 2.487019 14 C 3.963966 4.528778 4.101377 2.506708 3.240250 15 H 4.528778 5.012272 4.496431 3.486649 4.134673 16 H 4.101377 4.496431 4.492487 2.767778 3.583043 11 12 13 14 15 11 H 0.000000 12 C 2.140772 0.000000 13 H 3.070315 1.077358 0.000000 14 C 2.648237 1.315696 2.072597 0.000000 15 H 3.717505 2.091220 2.415558 1.073407 0.000000 16 H 2.468863 2.092432 3.042514 1.074732 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): 5.2673435 2.4327467 1.8859467 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 220.1866155746 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000286 Rot= 1.000000 0.000000 0.000000 0.000295 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691173218 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= 4.33D-02 5.27D-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= 1.19D-03 8.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.53D-08 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 2.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000067398 0.000007896 -0.000031347 2 1 0.000010485 -0.000012312 -0.000022414 3 1 0.000033055 0.000005541 0.000005980 4 6 -0.000044661 0.000119635 -0.000442589 5 1 -0.000280545 -0.000011038 -0.000109957 6 6 -0.000066919 0.000293664 0.000467008 7 1 -0.000021104 0.000037099 0.000007922 8 1 0.000295695 0.000042849 0.000125396 9 6 -0.000067398 -0.000007896 -0.000031348 10 1 -0.000010485 0.000012312 -0.000022413 11 1 -0.000033055 -0.000005541 0.000005980 12 6 0.000044661 -0.000119635 -0.000442588 13 1 0.000280545 0.000011038 -0.000109957 14 6 0.000066919 -0.000293663 0.000467008 15 1 0.000021104 -0.000037099 0.000007922 16 1 -0.000295695 -0.000042849 0.000125396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467008 RMS 0.000173963 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 = 0.309912077 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 = 11.62583 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088544 0.772524 1.103324 2 1 0 0.283610 1.164799 2.045492 3 1 0 -1.144095 1.014331 1.041372 4 6 0 0.661420 1.413226 -0.036861 5 1 0 1.735038 1.348937 0.026077 6 6 0 0.103528 2.002278 -1.072639 7 1 0 0.689126 2.428849 -1.864652 8 1 0 -0.963654 2.078840 -1.174759 9 6 0 0.088544 -0.772524 1.103324 10 1 0 -0.283610 -1.164799 2.045492 11 1 0 1.144095 -1.014331 1.041372 12 6 0 -0.661420 -1.413226 -0.036861 13 1 0 -1.735038 -1.348937 0.026077 14 6 0 -0.103528 -2.002278 -1.072639 15 1 0 -0.689126 -2.428849 -1.864652 16 1 0 0.963654 -2.078840 -1.174759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130880 2.140465 0.000000 5 H 2.195032 2.493710 3.071188 1.077381 0.000000 6 C 2.506791 3.233658 2.646063 1.315699 2.072645 7 H 3.486699 4.129346 3.715715 2.091191 2.415574 8 H 2.768021 3.572276 2.465152 2.092539 3.042647 9 C 1.555164 2.163089 2.171656 2.530951 2.893441 10 H 2.163089 2.397658 2.548980 3.446083 3.804188 11 H 2.171656 2.548980 3.057987 2.699739 2.639143 12 C 2.530951 3.446083 2.699739 3.120695 3.657392 13 H 2.893442 3.804188 2.639143 3.657392 4.395447 14 C 3.526269 4.461277 3.827761 3.650158 3.977203 15 H 4.406628 5.399051 4.528516 4.463892 4.870636 16 H 3.798297 4.621003 4.349891 3.685197 3.713044 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.074787 1.824867 0.000000 9 C 3.526269 4.406628 3.798297 0.000000 10 H 4.461277 5.399051 4.621003 1.086305 0.000000 11 H 3.827761 4.528516 4.349891 1.084664 1.751925 12 C 3.650158 4.463892 3.685197 1.507636 2.130880 13 H 3.977203 4.870636 3.713044 2.195032 2.493710 14 C 4.009906 4.570610 4.172023 2.506791 3.233658 15 H 4.570610 5.049436 4.568433 3.486699 4.129346 16 H 4.172023 4.568433 4.582665 2.768021 3.572276 11 12 13 14 15 11 H 0.000000 12 C 2.140465 0.000000 13 H 3.071188 1.077381 0.000000 14 C 2.646063 1.315699 2.072645 0.000000 15 H 3.715715 2.091191 2.415574 1.073393 0.000000 16 H 2.465152 2.092539 3.042647 1.074787 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): 5.3062143 2.4043328 1.8752661 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 220.0086563381 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000298 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691256230 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= 4.33D-02 5.24D-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= 1.20D-03 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-08 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 2.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000066022 0.000008607 -0.000022932 2 1 0.000008612 -0.000013882 -0.000025495 3 1 0.000037169 0.000004705 0.000006034 4 6 -0.000047298 0.000125223 -0.000437378 5 1 -0.000296670 -0.000001306 -0.000105999 6 6 -0.000064323 0.000250239 0.000456955 7 1 -0.000023847 0.000033730 0.000007773 8 1 0.000311306 0.000028519 0.000121042 9 6 -0.000066022 -0.000008607 -0.000022932 10 1 -0.000008612 0.000013882 -0.000025494 11 1 -0.000037169 -0.000004705 0.000006034 12 6 0.000047298 -0.000125223 -0.000437378 13 1 0.000296670 0.000001307 -0.000105999 14 6 0.000064323 -0.000250239 0.000456955 15 1 0.000023847 -0.000033730 0.000007772 16 1 -0.000311306 -0.000028519 0.000121042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456955 RMS 0.000171451 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 = 0.338671159 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94014 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084433 0.772704 1.100667 2 1 0 0.296091 1.163150 2.040365 3 1 0 -1.139069 1.020396 1.045855 4 6 0 0.660838 1.410271 -0.044374 5 1 0 1.733710 1.322502 0.000544 6 6 0 0.099380 2.025125 -1.063104 7 1 0 0.681401 2.449798 -1.858747 8 1 0 -0.967419 2.126029 -1.146926 9 6 0 0.084433 -0.772704 1.100667 10 1 0 -0.296091 -1.163150 2.040365 11 1 0 1.139069 -1.020396 1.045855 12 6 0 -0.660838 -1.410271 -0.044374 13 1 0 -1.733710 -1.322502 0.000544 14 6 0 -0.099380 -2.025125 -1.063104 15 1 0 -0.681401 -2.449798 -1.858747 16 1 0 0.967419 -2.126029 -1.146926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507661 2.130786 2.140156 0.000000 5 H 2.195039 2.500602 3.071939 1.077393 0.000000 6 C 2.506840 3.226951 2.644039 1.315709 2.072694 7 H 3.486729 4.123955 3.714030 2.091169 2.415598 8 H 2.768181 3.561239 2.461743 2.092642 3.042769 9 C 1.554607 2.162258 2.171445 2.531550 2.884488 10 H 2.162258 2.400489 2.543134 3.447368 3.802555 11 H 2.171445 2.543134 3.058553 2.706556 2.633523 12 C 2.531550 3.447368 2.706556 3.114849 3.633720 13 H 2.884488 3.802555 2.633523 3.633721 4.361083 14 C 3.536944 4.466879 3.847578 3.663016 3.962091 15 H 4.415770 5.404809 4.548452 4.471430 4.849739 16 H 3.815852 4.629061 4.375566 3.716858 3.714331 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.074834 1.824862 0.000000 9 C 3.536944 4.415770 3.815852 0.000000 10 H 4.466879 5.404809 4.629061 1.086406 0.000000 11 H 3.847578 4.548452 4.375566 1.084718 1.751889 12 C 3.663016 4.471430 3.716858 1.507661 2.130786 13 H 3.962091 4.849739 3.714331 2.195039 2.500602 14 C 4.055124 4.611681 4.241768 2.506840 3.226951 15 H 4.611681 5.085594 4.639686 3.486729 4.123955 16 H 4.241768 4.639686 4.671574 2.768181 3.561239 11 12 13 14 15 11 H 0.000000 12 C 2.140156 0.000000 13 H 3.071939 1.077393 0.000000 14 C 2.644039 1.315709 2.072694 0.000000 15 H 3.714030 2.091169 2.415598 1.073380 0.000000 16 H 2.461743 2.092642 3.042769 1.074834 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): 5.3468316 2.3770198 1.8648116 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 219.8409356913 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000308 Rot= 1.000000 0.000000 0.000000 0.000298 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691333710 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= 4.34D-02 5.22D-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= 1.20D-03 8.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-08 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-10 3.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-12 2.42D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000062781 0.000008986 -0.000016810 2 1 0.000006540 -0.000014895 -0.000027802 3 1 0.000039928 0.000003723 0.000005680 4 6 -0.000050217 0.000132479 -0.000429447 5 1 -0.000308505 0.000009138 -0.000100281 6 6 -0.000058793 0.000210529 0.000445873 7 1 -0.000025610 0.000030889 0.000007890 8 1 0.000322705 0.000014089 0.000114897 9 6 -0.000062782 -0.000008987 -0.000016810 10 1 -0.000006540 0.000014895 -0.000027802 11 1 -0.000039928 -0.000003723 0.000005680 12 6 0.000050218 -0.000132479 -0.000429447 13 1 0.000308505 -0.000009138 -0.000100281 14 6 0.000058793 -0.000210529 0.000445873 15 1 0.000025610 -0.000030889 0.000007890 16 1 -0.000322706 -0.000014089 0.000114897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445873 RMS 0.000168645 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 = 0.365923390 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25445 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080272 0.772872 1.098025 2 1 0 0.308949 1.161427 2.035052 3 1 0 -1.133909 1.026505 1.050720 4 6 0 0.659874 1.407245 -0.052151 5 1 0 1.731202 1.296104 -0.025904 6 6 0 0.095413 2.047676 -1.053336 7 1 0 0.673541 2.470413 -1.852823 8 1 0 -0.970183 2.172776 -1.118193 9 6 0 0.080272 -0.772872 1.098025 10 1 0 -0.308949 -1.161427 2.035052 11 1 0 1.133909 -1.026505 1.050720 12 6 0 -0.659874 -1.407245 -0.052151 13 1 0 -1.731202 -1.296104 -0.025904 14 6 0 -0.095413 -2.047676 -1.053336 15 1 0 -0.673541 -2.470413 -1.852823 16 1 0 0.970183 -2.172776 -1.118193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086503 0.000000 3 H 1.084767 1.751842 0.000000 4 C 1.507697 2.130726 2.139848 0.000000 5 H 2.195091 2.507685 3.072566 1.077397 0.000000 6 C 2.506859 3.220120 2.642172 1.315727 2.072747 7 H 3.486744 4.118488 3.712453 2.091155 2.415632 8 H 2.768266 3.549924 2.458644 2.092742 3.042882 9 C 1.554059 2.161441 2.171228 2.532145 2.875665 10 H 2.161441 2.403633 2.537029 3.448640 3.801212 11 H 2.171228 2.537029 3.059060 2.713702 2.628762 12 C 2.532145 3.448640 2.713702 3.108552 3.609159 13 H 2.875665 3.801212 2.628762 3.609159 4.325249 14 C 3.547404 4.472135 3.867314 3.675501 3.946265 15 H 4.424745 5.410279 4.568472 4.478465 4.827739 16 H 3.833004 4.636497 4.400771 3.748238 3.715558 6 7 8 9 10 6 C 0.000000 7 H 1.073368 0.000000 8 H 1.074873 1.824855 0.000000 9 C 3.547404 4.424745 3.833004 0.000000 10 H 4.472135 5.410279 4.636497 1.086503 0.000000 11 H 3.867314 4.568472 4.400771 1.084767 1.751842 12 C 3.675501 4.478465 3.748238 1.507697 2.130726 13 H 3.946265 4.827740 3.715558 2.195091 2.507685 14 C 4.099796 4.652268 4.310643 2.506859 3.220120 15 H 4.652268 5.121170 4.710295 3.486744 4.118488 16 H 4.310643 4.710295 4.759080 2.768266 3.549924 11 12 13 14 15 11 H 0.000000 12 C 2.139848 0.000000 13 H 3.072566 1.077397 0.000000 14 C 2.642172 1.315727 2.072747 0.000000 15 H 3.712453 2.091155 2.415632 1.073368 0.000000 16 H 2.458644 2.092742 3.042882 1.074873 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): 5.3895150 2.3505794 1.8544754 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 219.6813848613 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000316 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691405456 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= 4.35D-02 5.19D-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= 1.21D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-08 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.47D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000057992 0.000009108 -0.000012014 2 1 0.000004303 -0.000015444 -0.000029394 3 1 0.000041578 0.000002623 0.000005021 4 6 -0.000052982 0.000141156 -0.000419028 5 1 -0.000317008 0.000020194 -0.000093114 6 6 -0.000051158 0.000171217 0.000433188 7 1 -0.000026555 0.000028259 0.000008077 8 1 0.000330884 -0.000000667 0.000107263 9 6 -0.000057993 -0.000009109 -0.000012015 10 1 -0.000004303 0.000015445 -0.000029393 11 1 -0.000041578 -0.000002622 0.000005021 12 6 0.000052982 -0.000141156 -0.000419028 13 1 0.000317007 -0.000020194 -0.000093114 14 6 0.000051158 -0.000171216 0.000433188 15 1 0.000026555 -0.000028259 0.000008077 16 1 -0.000330885 0.000000667 0.000107263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433188 RMS 0.000165392 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 = 0.394386323 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56877 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076120 0.773022 1.095352 2 1 0 0.321998 1.159644 2.029542 3 1 0 -1.128682 1.032572 1.055825 4 6 0 0.658525 1.404232 -0.060145 5 1 0 1.727490 1.269921 -0.053099 6 6 0 0.091694 2.069999 -1.043335 7 1 0 0.665653 2.490837 -1.846802 8 1 0 -0.971861 2.219056 -1.088678 9 6 0 0.076120 -0.773022 1.095352 10 1 0 -0.321998 -1.159644 2.029542 11 1 0 1.128682 -1.032572 1.055825 12 6 0 -0.658525 -1.404232 -0.060145 13 1 0 -1.727490 -1.269921 -0.053099 14 6 0 -0.091694 -2.069999 -1.043335 15 1 0 -0.665653 -2.490837 -1.846802 16 1 0 0.971861 -2.219056 -1.088678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086594 0.000000 3 H 1.084811 1.751783 0.000000 4 C 1.507748 2.130697 2.139540 0.000000 5 H 2.195189 2.514948 3.073071 1.077392 0.000000 6 C 2.506849 3.213155 2.640463 1.315753 2.072805 7 H 3.486744 4.112933 3.710986 2.091149 2.415679 8 H 2.768276 3.538322 2.455857 2.092840 3.042988 9 C 1.553522 2.160640 2.171010 2.532746 2.866980 10 H 2.160640 2.407036 2.530746 3.449880 3.800075 11 H 2.171010 2.530746 3.059496 2.721112 2.624834 12 C 2.532746 3.449880 2.721112 3.101949 3.583881 13 H 2.866980 3.800075 2.624834 3.583881 4.288085 14 C 3.557667 4.477087 3.886871 3.687787 3.930020 15 H 4.433576 5.415487 4.588470 4.485215 4.804976 16 H 3.849777 4.643407 4.425411 3.779454 3.717036 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.074906 1.824848 0.000000 9 C 3.557667 4.433576 3.849777 0.000000 10 H 4.477087 5.415487 4.643407 1.086594 0.000000 11 H 3.886871 4.588470 4.425411 1.084811 1.751783 12 C 3.687787 4.485215 3.779454 1.507748 2.130697 13 H 3.930020 4.804977 3.717036 2.195189 2.514948 14 C 4.144058 4.692585 4.378669 2.506849 3.213155 15 H 4.692585 5.156496 4.780335 3.486744 4.112933 16 H 4.378669 4.780335 4.845090 2.768276 3.538322 11 12 13 14 15 11 H 0.000000 12 C 2.139540 0.000000 13 H 3.073071 1.077392 0.000000 14 C 2.640463 1.315753 2.072805 0.000000 15 H 3.710986 2.091149 2.415679 1.073356 0.000000 16 H 2.455857 2.092840 3.042988 1.074906 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): 5.4345390 2.3248355 1.8441743 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 219.5283313403 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000323 Rot= 1.000000 0.000000 0.000000 0.000294 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691470876 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= 4.35D-02 5.16D-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= 1.21D-03 8.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 7.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-08 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.47D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000051721 0.000009026 -0.000007875 2 1 0.000001889 -0.000015591 -0.000030303 3 1 0.000042273 0.000001411 0.000004110 4 6 -0.000055184 0.000151158 -0.000405928 5 1 -0.000322647 0.000031795 -0.000084632 6 6 -0.000041894 0.000129832 0.000418160 7 1 -0.000026768 0.000025593 0.000008208 8 1 0.000336349 -0.000015918 0.000098259 9 6 -0.000051721 -0.000009027 -0.000007875 10 1 -0.000001889 0.000015591 -0.000030303 11 1 -0.000042273 -0.000001410 0.000004110 12 6 0.000055184 -0.000151158 -0.000405928 13 1 0.000322646 -0.000031795 -0.000084632 14 6 0.000041894 -0.000129832 0.000418160 15 1 0.000026768 -0.000025594 0.000008208 16 1 -0.000336349 0.000015918 0.000098259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418160 RMS 0.000161591 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 = 0.427192690 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88308 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072032 0.773151 1.092606 2 1 0 0.335076 1.157811 2.023826 3 1 0 -1.123452 1.038523 1.061042 4 6 0 0.656792 1.401307 -0.068313 5 1 0 1.722568 1.244115 -0.080889 6 6 0 0.088278 2.092154 -1.033102 7 1 0 0.657831 2.511201 -1.840614 8 1 0 -0.972391 2.264844 -1.058487 9 6 0 0.072032 -0.773151 1.092606 10 1 0 -0.335076 -1.157811 2.023826 11 1 0 1.123452 -1.038523 1.061042 12 6 0 -0.656792 -1.401307 -0.068313 13 1 0 -1.722568 -1.244115 -0.080889 14 6 0 -0.088278 -2.092154 -1.033102 15 1 0 -0.657831 -2.511201 -1.840614 16 1 0 0.972391 -2.264844 -1.058487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139234 0.000000 5 H 2.195333 2.522381 3.073452 1.077380 0.000000 6 C 2.506811 3.206043 2.638914 1.315787 2.072869 7 H 3.486732 4.107278 3.709631 2.091152 2.415741 8 H 2.768212 3.526422 2.453383 2.092935 3.043090 9 C 1.552999 2.159856 2.170793 2.533367 2.858447 10 H 2.159856 2.410645 2.524356 3.451077 3.799075 11 H 2.170793 2.524356 3.059853 2.728733 2.621713 12 C 2.533367 3.451077 2.728733 3.095181 3.558057 13 H 2.858447 3.799075 2.621713 3.558057 4.249736 14 C 3.567754 4.481775 3.906170 3.700029 3.913638 15 H 4.442287 5.420463 4.608357 4.491882 4.781771 16 H 3.866192 4.649882 4.449405 3.810606 3.719040 6 7 8 9 10 6 C 0.000000 7 H 1.073344 0.000000 8 H 1.074935 1.824839 0.000000 9 C 3.567754 4.442287 3.866192 0.000000 10 H 4.481775 5.420463 4.649882 1.086679 0.000000 11 H 3.906170 4.608357 4.449405 1.084851 1.751710 12 C 3.700029 4.491882 3.810606 1.507812 2.130689 13 H 3.913638 4.781771 3.719040 2.195333 2.522381 14 C 4.188031 4.732825 4.445867 2.506811 3.206043 15 H 4.732825 5.191868 4.849874 3.486732 4.107278 16 H 4.445867 4.849874 4.929529 2.768212 3.526422 11 12 13 14 15 11 H 0.000000 12 C 2.139234 0.000000 13 H 3.073452 1.077380 0.000000 14 C 2.638914 1.315787 2.072869 0.000000 15 H 3.709631 2.091152 2.415741 1.073344 0.000000 16 H 2.453383 2.092935 3.043090 1.074935 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): 5.4821656 2.2996352 1.8338359 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 219.3802455027 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000330 Rot= 1.000000 0.000000 0.000000 0.000291 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691529058 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= 4.36D-02 5.12D-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= 1.22D-03 8.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-15 1.30D-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 0.000043944 0.000008777 -0.000003924 2 1 -0.000000702 -0.000015355 -0.000030498 3 1 0.000042052 0.000000096 0.000002984 4 6 -0.000056469 0.000162411 -0.000389792 5 1 -0.000325443 0.000043847 -0.000074893 6 6 -0.000031284 0.000084496 0.000400031 7 1 -0.000026254 0.000022696 0.000008176 8 1 0.000339156 -0.000031742 0.000087916 9 6 -0.000043944 -0.000008777 -0.000003924 10 1 0.000000702 0.000015355 -0.000030498 11 1 -0.000042052 -0.000000096 0.000002984 12 6 0.000056469 -0.000162411 -0.000389792 13 1 0.000325443 -0.000043847 -0.000074893 14 6 0.000031285 -0.000084496 0.000400031 15 1 0.000026255 -0.000022696 0.000008176 16 1 -0.000339157 0.000031742 0.000087916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400031 RMS 0.000157201 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 = 0.468399237 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19739 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068064 0.773256 1.089744 2 1 0 0.348013 1.155948 2.017899 3 1 0 -1.118290 1.044278 1.066237 4 6 0 0.654679 1.398555 -0.076609 5 1 0 1.716451 1.218864 -0.109113 6 6 0 0.085219 2.114204 -1.022634 7 1 0 0.650178 2.531642 -1.834183 8 1 0 -0.971724 2.310113 -1.027733 9 6 0 0.068064 -0.773256 1.089744 10 1 0 -0.348013 -1.155948 2.017899 11 1 0 1.118290 -1.044278 1.066237 12 6 0 -0.654679 -1.398555 -0.076609 13 1 0 -1.716451 -1.218864 -0.109113 14 6 0 -0.085219 -2.114204 -1.022634 15 1 0 -0.650178 -2.531642 -1.834183 16 1 0 0.971724 -2.310113 -1.027733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138932 0.000000 5 H 2.195522 2.529973 3.073708 1.077360 0.000000 6 C 2.506746 3.198774 2.637528 1.315827 2.072938 7 H 3.486709 4.101509 3.708391 2.091165 2.415821 8 H 2.768075 3.514211 2.451230 2.093027 3.043185 9 C 1.552493 2.159090 2.170580 2.534021 2.850085 10 H 2.159090 2.414397 2.517932 3.452223 3.798147 11 H 2.170580 2.517932 3.060123 2.736506 2.619362 12 C 2.534021 3.452223 2.736506 3.088405 3.531883 13 H 2.850085 3.798147 2.619362 3.531883 4.210384 14 C 3.577689 4.486248 3.925127 3.712396 3.897419 15 H 4.450905 5.425241 4.628041 4.498685 4.758476 16 H 3.882272 4.656014 4.472673 3.841793 3.721849 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.577689 4.450905 3.882272 0.000000 10 H 4.486248 5.425241 4.656014 1.086758 0.000000 11 H 3.925127 4.628041 4.472673 1.084887 1.751621 12 C 3.712396 4.498685 3.841793 1.507891 2.130697 13 H 3.897419 4.758476 3.721849 2.195522 2.529973 14 C 4.231841 4.773185 4.512260 2.506746 3.198774 15 H 4.773185 5.227597 4.918978 3.486709 4.101509 16 H 4.512260 4.918978 5.012333 2.768075 3.514211 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 H 3.073708 1.077360 0.000000 14 C 2.637528 1.315827 2.072938 0.000000 15 H 3.708391 2.091165 2.415821 1.073334 0.000000 16 H 2.451230 2.093027 3.043185 1.074958 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): 5.5326764 2.2748234 1.8233867 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 219.2355121464 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: "D:\Physical Computational\Chair TS\IRC\chair irc.chk" B after Tr= 0.000000 0.000000 0.000335 Rot= 1.000000 0.000000 0.000000 0.000286 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.691578823 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= 4.36D-02 5.08D-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= 1.22D-03 8.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 7.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.42D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000034680 0.000008381 0.000000197 2 1 -0.000003416 -0.000014714 -0.000029870 3 1 0.000040844 -0.000001290 0.000001692 4 6 -0.000056568 0.000174744 -0.000370271 5 1 -0.000325012 0.000056158 -0.000063966 6 6 -0.000019552 0.000033728 0.000378094 7 1 -0.000024956 0.000019395 0.000007866 8 1 0.000338948 -0.000048084 0.000076258 9 6 -0.000034680 -0.000008382 0.000000197 10 1 0.000003416 0.000014714 -0.000029870 11 1 -0.000040844 0.000001290 0.000001692 12 6 0.000056568 -0.000174744 -0.000370271 13 1 0.000325012 -0.000056157 -0.000063966 14 6 0.000019552 -0.000033728 0.000378094 15 1 0.000024956 -0.000019395 0.000007866 16 1 -0.000338948 0.000048084 0.000076258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378094 RMS 0.000152251 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 = 0.524259312 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51170 # 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 0.31436 3 -0.00465 0.62861 4 -0.00964 0.94285 5 -0.01551 1.25708 6 -0.02166 1.57128 7 -0.02767 1.88546 8 -0.03324 2.19959 9 -0.03822 2.51362 10 -0.04255 2.82754 11 -0.04629 3.14144 12 -0.04954 3.45547 13 -0.05239 3.76964 14 -0.05490 4.08389 15 -0.05712 4.39817 16 -0.05907 4.71246 17 -0.06079 5.02676 18 -0.06230 5.34107 19 -0.06363 5.65537 20 -0.06481 5.96968 21 -0.06584 6.28398 22 -0.06674 6.59829 23 -0.06753 6.91262 24 -0.06823 7.22694 25 -0.06883 7.54128 26 -0.06936 7.85561 27 -0.06980 8.16994 28 -0.07018 8.48424 29 -0.07050 8.79851 30 -0.07077 9.11272 31 -0.07099 9.42685 32 -0.07117 9.74090 33 -0.07132 10.05490 34 -0.07145 10.36894 35 -0.07156 10.68306 36 -0.07167 10.99726 37 -0.07176 11.31153 38 -0.07185 11.62583 39 -0.07193 11.94014 40 -0.07201 12.25445 41 -0.07208 12.56877 42 -0.07215 12.88308 43 -0.07221 13.19739 44 -0.07226 13.51170 -------------------------------------------------------------------------- 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 -0.068064 0.773256 1.089744 2 1 0 0.348013 1.155948 2.017899 3 1 0 -1.118290 1.044278 1.066237 4 6 0 0.654679 1.398555 -0.076609 5 1 0 1.716451 1.218864 -0.109113 6 6 0 0.085219 2.114204 -1.022634 7 1 0 0.650178 2.531642 -1.834183 8 1 0 -0.971724 2.310113 -1.027733 9 6 0 0.068064 -0.773256 1.089744 10 1 0 -0.348013 -1.155948 2.017899 11 1 0 1.118290 -1.044278 1.066237 12 6 0 -0.654679 -1.398555 -0.076609 13 1 0 -1.716451 -1.218864 -0.109113 14 6 0 -0.085219 -2.114204 -1.022634 15 1 0 -0.650178 -2.531642 -1.834183 16 1 0 0.971724 -2.310113 -1.027733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138932 0.000000 5 H 2.195522 2.529973 3.073708 1.077360 0.000000 6 C 2.506746 3.198774 2.637528 1.315827 2.072938 7 H 3.486709 4.101509 3.708391 2.091165 2.415821 8 H 2.768075 3.514211 2.451230 2.093027 3.043185 9 C 1.552493 2.159090 2.170580 2.534021 2.850085 10 H 2.159090 2.414397 2.517932 3.452223 3.798147 11 H 2.170580 2.517932 3.060123 2.736506 2.619362 12 C 2.534021 3.452223 2.736506 3.088405 3.531883 13 H 2.850085 3.798147 2.619362 3.531883 4.210384 14 C 3.577689 4.486248 3.925127 3.712396 3.897419 15 H 4.450905 5.425241 4.628041 4.498685 4.758476 16 H 3.882272 4.656014 4.472673 3.841793 3.721849 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824830 0.000000 9 C 3.577689 4.450905 3.882272 0.000000 10 H 4.486248 5.425241 4.656014 1.086758 0.000000 11 H 3.925127 4.628041 4.472673 1.084887 1.751621 12 C 3.712396 4.498685 3.841793 1.507891 2.130697 13 H 3.897419 4.758476 3.721849 2.195522 2.529973 14 C 4.231841 4.773185 4.512260 2.506746 3.198774 15 H 4.773185 5.227597 4.918978 3.486709 4.101509 16 H 4.512260 4.918978 5.012333 2.768075 3.514211 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 H 3.073708 1.077360 0.000000 14 C 2.637528 1.315827 2.072938 0.000000 15 H 3.708391 2.091165 2.415821 1.073334 0.000000 16 H 2.451230 2.093027 3.043185 1.074958 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): 5.5326764 2.2748234 1.8233867 ********************************************************************** 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 -0.51982 -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 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 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 -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.387635 0.391173 0.268844 -0.041344 -0.078620 2 H 0.387635 0.504488 -0.023300 -0.048455 -0.000441 0.000915 3 H 0.391173 -0.023300 0.500305 -0.049950 0.002264 0.001887 4 C 0.268844 -0.048455 -0.049950 5.267896 0.398272 0.548312 5 H -0.041344 -0.000441 0.002264 0.398272 0.462423 -0.040426 6 C -0.078620 0.000915 0.001887 0.548312 -0.040426 5.185862 7 H 0.002621 -0.000063 0.000054 -0.051179 -0.002170 0.396277 8 H -0.002003 0.000067 0.002350 -0.054759 0.002328 0.399826 9 C 0.246645 -0.044728 -0.041275 -0.091708 -0.000211 0.000742 10 H -0.044728 -0.001539 -0.000989 0.003914 -0.000032 -0.000048 11 H -0.041275 -0.000989 0.002894 -0.001501 0.001932 0.000118 12 C -0.091708 0.003914 -0.001501 0.001074 0.000144 0.000818 13 H -0.000211 -0.000032 0.001932 0.000144 0.000013 0.000025 14 C 0.000742 -0.000048 0.000118 0.000818 0.000025 -0.000011 15 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000009 16 H -0.000006 0.000000 0.000006 0.000060 0.000032 0.000002 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246645 -0.044728 -0.041275 -0.091708 2 H -0.000063 0.000067 -0.044728 -0.001539 -0.000989 0.003914 3 H 0.000054 0.002350 -0.041275 -0.000989 0.002894 -0.001501 4 C -0.051179 -0.054759 -0.091708 0.003914 -0.001501 0.001074 5 H -0.002170 0.002328 -0.000211 -0.000032 0.001932 0.000144 6 C 0.396277 0.399826 0.000742 -0.000048 0.000118 0.000818 7 H 0.467699 -0.021811 -0.000071 0.000001 0.000000 0.000007 8 H -0.021811 0.471516 -0.000006 0.000000 0.000006 0.000060 9 C -0.000071 -0.000006 5.459646 0.387635 0.391173 0.268844 10 H 0.000001 0.000000 0.387635 0.504488 -0.023300 -0.048455 11 H 0.000000 0.000006 0.391173 -0.023300 0.500305 -0.049950 12 C 0.000007 0.000060 0.268844 -0.048455 -0.049950 5.267896 13 H 0.000000 0.000032 -0.041344 -0.000441 0.002264 0.398272 14 C 0.000009 0.000002 -0.078620 0.000915 0.001887 0.548312 15 H 0.000000 0.000000 0.002621 -0.000063 0.000054 -0.051179 16 H 0.000000 0.000000 -0.002003 0.000067 0.002350 -0.054759 13 14 15 16 1 C -0.000211 0.000742 -0.000071 -0.000006 2 H -0.000032 -0.000048 0.000001 0.000000 3 H 0.001932 0.000118 0.000000 0.000006 4 C 0.000144 0.000818 0.000007 0.000060 5 H 0.000013 0.000025 0.000000 0.000032 6 C 0.000025 -0.000011 0.000009 0.000002 7 H 0.000000 0.000009 0.000000 0.000000 8 H 0.000032 0.000002 0.000000 0.000000 9 C -0.041344 -0.078620 0.002621 -0.002003 10 H -0.000441 0.000915 -0.000063 0.000067 11 H 0.002264 0.001887 0.000054 0.002350 12 C 0.398272 0.548312 -0.051179 -0.054759 13 H 0.462423 -0.040426 -0.002170 0.002328 14 C -0.040426 5.185862 0.396277 0.399826 15 H -0.002170 0.396277 0.467699 -0.021811 16 H 0.002328 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.457340 2 H 0.222575 3 H 0.214034 4 C -0.191790 5 H 0.217192 6 C -0.415688 7 H 0.208625 8 H 0.202393 9 C -0.457340 10 H 0.222575 11 H 0.214034 12 C -0.191790 13 H 0.217192 14 C -0.415688 15 H 0.208625 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025402 6 C -0.004671 9 C -0.020731 12 C 0.025402 14 C -0.004671 APT charges: 1 1 C -0.914512 2 H 0.501431 3 H 0.382131 4 C -0.480146 5 H 0.423351 6 C -0.903150 7 H 0.595984 8 H 0.394912 9 C -0.914512 10 H 0.501431 11 H 0.382131 12 C -0.480146 13 H 0.423351 14 C -0.903150 15 H 0.595984 16 H 0.394912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 4 C -0.056796 6 C 0.087746 9 C -0.030950 12 C -0.056796 14 C 0.087746 Electronic spatial extent (au): = 723.6995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3950 YY= -41.8737 ZZ= -38.1942 XY= -0.8704 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4260 YY= -3.0528 ZZ= 0.6268 XY= -0.8704 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6044 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1283 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7204 XYZ= -0.7870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0758 YYYY= -675.0449 ZZZZ= -258.7940 XXXY= -36.8316 XXXZ= 0.0000 YYYX= -47.7330 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.1969 XXZZ= -61.7961 YYZZ= -132.9954 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.8543 N-N= 2.192355121464D+02 E-N=-9.767323129334D+02 KE= 2.312753297537D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.819 -7.680 39.805 0.000 0.000 52.554 This type of calculation cannot be archived. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 5 minutes 40.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 15:55:57 2015.