Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6408. 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 07-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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; ---------------- IRC chairTS 321G ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26529 1.41491 0.00001 H -1.26377 1.81554 0.00007 C 0.26535 0.97486 1.20613 H 1.3246 0.81117 1.27807 H -0.18709 1.30252 2.12576 C 0.26529 0.97483 -1.20616 H -0.18715 1.30253 -2.12577 H 1.32462 0.81149 -1.27805 C 0.26529 -1.41491 0.00001 H 1.26377 -1.81554 0.00007 C -0.26529 -0.97483 -1.20616 H -1.32462 -0.81149 -1.27805 H 0.18715 -1.30253 -2.12577 C -0.26535 -0.97486 1.20613 H 0.18709 -1.30252 2.12576 H -1.3246 -0.81117 1.27807 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 -0.265293 1.414913 0.000009 2 1 0 -1.263767 1.815535 0.000068 3 6 0 0.265349 0.974857 1.206133 4 1 0 1.324602 0.811169 1.278067 5 1 0 -0.187085 1.302520 2.125756 6 6 0 0.265293 0.974834 -1.206155 7 1 0 -0.187147 1.302535 -2.125765 8 1 0 1.324615 0.811494 -1.278047 9 6 0 0.265293 -1.414913 0.000009 10 1 0 1.263767 -1.815535 0.000068 11 6 0 -0.265293 -0.974834 -1.206155 12 1 0 -1.324615 -0.811494 -1.278047 13 1 0 0.187147 -1.302535 -2.125765 14 6 0 -0.265349 -0.974857 1.206133 15 1 0 0.187085 -1.302520 2.125756 16 1 0 -1.324602 -0.811169 1.278067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389232 2.121210 0.000000 4 H 2.127370 3.056417 1.074237 0.000000 5 H 2.130152 2.437412 1.075995 1.801444 0.000000 6 C 1.389253 2.121268 2.412288 2.705601 3.378410 7 H 2.130177 2.437509 3.378412 3.756714 4.251521 8 H 2.127287 3.056371 2.705528 2.556114 3.756623 9 C 2.879138 3.574049 2.676889 2.776870 3.479639 10 H 3.574049 4.424151 3.199644 2.921739 4.042993 11 C 2.676887 3.199701 3.146746 3.448033 4.036593 12 H 2.777135 2.922082 3.448215 4.023071 4.165201 13 H 3.479676 4.043103 4.036604 4.165048 5.000179 14 C 2.676889 3.199644 2.020650 2.392281 2.457291 15 H 3.479639 4.042993 2.457291 2.545624 2.631775 16 H 2.776870 2.921739 2.392281 3.106487 2.545624 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074249 1.801436 0.000000 9 C 2.676887 3.479676 2.777135 0.000000 10 H 3.199701 4.043103 2.922082 1.075848 0.000000 11 C 2.020576 2.457274 2.392476 1.389253 2.121268 12 H 2.392476 2.545894 3.106849 2.127287 3.056371 13 H 2.457274 2.631821 2.545894 2.130177 2.437509 14 C 3.146746 4.036604 3.448215 1.389232 2.121210 15 H 4.036593 5.000179 4.165201 2.130152 2.437412 16 H 3.448033 4.165048 4.023071 2.127370 3.056417 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.075999 1.801436 0.000000 14 C 2.412288 2.705528 3.378412 0.000000 15 H 3.378410 3.756623 4.251521 1.075995 0.000000 16 H 2.705601 2.556114 3.756714 1.074237 1.801444 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): 4.5908117 4.0332959 2.4715392 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 231.7565988434 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) = -231.619322459 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34108 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57357 0.88001 0.88841 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98265 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09166 1.12133 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48853 1.61264 1.62737 1.67680 Alpha virt. eigenvalues -- 1.77717 1.95831 2.00055 2.28239 2.30799 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303706 0.407692 0.438501 -0.049717 -0.044486 0.438410 2 H 0.407692 0.468710 -0.042377 0.002274 -0.002378 -0.042368 3 C 0.438501 -0.042377 5.373079 0.397085 0.387644 -0.112863 4 H -0.049717 0.002274 0.397085 0.474376 -0.024082 0.000555 5 H -0.044486 -0.002378 0.387644 -0.024082 0.471772 0.003386 6 C 0.438410 -0.042368 -0.112863 0.000555 0.003386 5.373022 7 H -0.044481 -0.002379 0.003386 -0.000042 -0.000062 0.387641 8 H -0.049735 0.002274 0.000553 0.001854 -0.000042 0.397082 9 C -0.052637 0.000010 -0.055783 -0.006387 0.001083 -0.055786 10 H 0.000010 0.000004 0.000216 0.000398 -0.000016 0.000217 11 C -0.055786 0.000217 -0.018451 0.000461 0.000187 0.093400 12 H -0.006382 0.000397 0.000460 -0.000005 -0.000011 -0.020988 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010548 14 C -0.055783 0.000216 0.093270 -0.020996 -0.010542 -0.018451 15 H 0.001083 -0.000016 -0.010542 -0.000563 -0.000291 0.000187 16 H -0.006387 0.000398 -0.020996 0.000959 -0.000563 0.000461 7 8 9 10 11 12 1 C -0.044481 -0.049735 -0.052637 0.000010 -0.055786 -0.006382 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 0.000397 3 C 0.003386 0.000553 -0.055783 0.000216 -0.018451 0.000460 4 H -0.000042 0.001854 -0.006387 0.000398 0.000461 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387641 0.397082 -0.055786 0.000217 0.093400 -0.020988 7 H 0.471779 -0.024084 0.001083 -0.000016 -0.010548 -0.000562 8 H -0.024084 0.474405 -0.006382 0.000397 -0.020988 0.000958 9 C 0.001083 -0.006382 5.303706 0.407692 0.438410 -0.049735 10 H -0.000016 0.000397 0.407692 0.468710 -0.042368 0.002274 11 C -0.010548 -0.020988 0.438410 -0.042368 5.373022 0.397082 12 H -0.000562 0.000958 -0.049735 0.002274 0.397082 0.474405 13 H -0.000291 -0.000562 -0.044481 -0.002379 0.387641 -0.024084 14 C 0.000187 0.000460 0.438501 -0.042377 -0.112863 0.000553 15 H 0.000000 -0.000011 -0.044486 -0.002378 0.003386 -0.000042 16 H -0.000011 -0.000005 -0.049717 0.002274 0.000555 0.001854 13 14 15 16 1 C 0.001083 -0.055783 0.001083 -0.006387 2 H -0.000016 0.000216 -0.000016 0.000398 3 C 0.000187 0.093270 -0.010542 -0.020996 4 H -0.000011 -0.020996 -0.000563 0.000959 5 H 0.000000 -0.010542 -0.000291 -0.000563 6 C -0.010548 -0.018451 0.000187 0.000461 7 H -0.000291 0.000187 0.000000 -0.000011 8 H -0.000562 0.000460 -0.000011 -0.000005 9 C -0.044481 0.438501 -0.044486 -0.049717 10 H -0.002379 -0.042377 -0.002378 0.002274 11 C 0.387641 -0.112863 0.003386 0.000555 12 H -0.024084 0.000553 -0.000042 0.001854 13 H 0.471779 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373079 0.387644 0.397085 15 H -0.000062 0.387644 0.471772 -0.024082 16 H -0.000042 0.397085 -0.024082 0.474376 Mulliken charges: 1 1 C -0.225089 2 H 0.207344 3 C -0.433367 4 H 0.223842 5 H 0.218402 6 C -0.433358 7 H 0.218400 8 H 0.223825 9 C -0.225089 10 H 0.207344 11 C -0.433358 12 H 0.223825 13 H 0.218400 14 C -0.433367 15 H 0.218402 16 H 0.223842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017745 3 C 0.008877 6 C 0.008868 9 C -0.017745 11 C 0.008868 14 C 0.008877 APT charges: 1 1 C -0.373759 2 H 0.467508 3 C -0.980255 4 H 0.401506 5 H 0.531906 6 C -0.980366 7 H 0.531916 8 H 0.401544 9 C -0.373759 10 H 0.467508 11 C -0.980366 12 H 0.401544 13 H 0.531916 14 C -0.980255 15 H 0.531906 16 H 0.401506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093749 3 C -0.046843 6 C -0.046906 9 C 0.093749 11 C -0.046906 14 C -0.046843 Electronic spatial extent (au): = 569.9066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9124 YY= -44.3378 ZZ= -35.6420 XY= -2.0907 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0517 YY= -5.3737 ZZ= 3.3220 XY= -2.0907 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0013 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0003 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0014 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6107 YYYY= -404.1852 ZZZZ= -308.2123 XXXY= -3.8309 XXXZ= 0.0000 YYYX= -14.8506 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6568 XXZZ= -68.8969 YYZZ= -111.4121 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3970 N-N= 2.317565988434D+02 E-N=-1.001854039207D+03 KE= 2.312267120408D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.748 -7.238 63.993 0.000 0.000 69.194 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 0.000000634 -0.000004134 0.000023614 2 1 -0.000001648 -0.000002865 -0.000003024 3 6 0.000001839 0.000003016 0.000028866 4 1 0.000002081 0.000007622 -0.000016127 5 1 -0.000003762 -0.000001236 -0.000003435 6 6 0.000006443 -0.000027885 -0.000043553 7 1 -0.000005782 -0.000001039 0.000006464 8 1 -0.000006404 -0.000014042 0.000007195 9 6 -0.000000634 0.000004134 0.000023614 10 1 0.000001648 0.000002865 -0.000003024 11 6 -0.000006443 0.000027885 -0.000043553 12 1 0.000006404 0.000014042 0.000007195 13 1 0.000005782 0.000001039 0.000006464 14 6 -0.000001839 -0.000003016 0.000028866 15 1 0.000003762 0.000001236 -0.000003435 16 1 -0.000002081 -0.000007622 -0.000016127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043553 RMS 0.000014249 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 -0.265294 1.414912 -0.006931 2 1 0 -1.263771 1.815527 -0.002811 3 6 0 0.261929 0.952109 1.209619 4 1 0 1.327503 0.821682 1.280462 5 1 0 -0.184914 1.302588 2.124644 6 6 0 0.268714 0.997582 -1.202668 7 1 0 -0.189316 1.302462 -2.126879 8 1 0 1.321726 0.800989 -1.275650 9 6 0 0.265294 -1.414912 -0.006931 10 1 0 1.263771 -1.815527 -0.002811 11 6 0 -0.268714 -0.997582 -1.202668 12 1 0 -1.321726 -0.800989 -1.275650 13 1 0 0.189316 -1.302462 -2.126879 14 6 0 -0.261929 -0.952109 1.209619 15 1 0 0.184914 -1.302588 2.124644 16 1 0 -1.327503 -0.821682 1.280462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.404331 2.131487 0.000000 4 H 2.132207 3.057649 1.075862 0.000000 5 H 2.136045 2.439898 1.076928 1.797587 0.000000 6 C 1.374451 2.111208 2.412725 2.705164 3.371915 7 H 2.124287 2.435026 3.385053 3.760567 4.251525 8 H 2.122541 3.055192 2.706025 2.556203 3.752808 9 C 2.879137 3.574044 2.661352 2.790704 3.482974 10 H 3.574044 4.424140 3.183313 2.933551 4.043191 11 C 2.692569 3.216111 3.146745 3.467502 4.045838 12 H 2.763316 2.910263 3.428976 4.023082 4.156847 13 H 3.476345 4.042892 4.027478 4.173420 5.000178 14 C 2.661352 3.183313 1.974962 2.382782 2.434515 15 H 3.482974 4.043191 2.434515 2.555519 2.631296 16 H 2.790704 2.933551 2.382782 3.122452 2.555519 6 7 8 9 10 6 C 0.000000 7 H 1.075597 0.000000 8 H 1.073689 1.805357 0.000000 9 C 2.692569 3.476345 2.763316 0.000000 10 H 3.216111 4.042892 2.910263 1.075856 0.000000 11 C 2.066278 2.480055 2.402016 1.374451 2.111208 12 H 2.402016 2.536030 3.090982 2.122541 3.055192 13 H 2.480055 2.632298 2.536030 2.124287 2.435026 14 C 3.146745 4.027478 3.428976 1.404331 2.131487 15 H 4.045838 5.000178 4.156847 2.136045 2.439898 16 H 3.467502 4.173420 4.023082 2.132207 3.057649 11 12 13 14 15 11 C 0.000000 12 H 1.073689 0.000000 13 H 1.075597 1.805357 0.000000 14 C 2.412725 2.706025 3.385053 0.000000 15 H 3.371915 3.752808 4.251525 1.076928 0.000000 16 H 2.705164 2.556203 3.760567 1.075862 1.797587 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): 4.5907171 4.0324643 2.4712124 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 231.7554197048 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 -0.000010 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) = -231.620545855 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-12 4.31D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000351069 0.000058537 -0.003533154 2 1 0.000013473 0.000046454 -0.000136505 3 6 -0.001653873 -0.012666921 0.002367949 4 1 -0.000246878 0.000409541 0.000051023 5 1 0.000162156 -0.000007204 -0.000196764 6 6 0.002310247 0.012505336 0.001183935 7 1 -0.000015948 0.000058066 0.000096446 8 1 -0.000507574 -0.000502033 0.000167070 9 6 0.000351069 -0.000058537 -0.003533154 10 1 -0.000013473 -0.000046454 -0.000136505 11 6 -0.002310247 -0.012505336 0.001183935 12 1 0.000507574 0.000502033 0.000167070 13 1 0.000015949 -0.000058066 0.000096446 14 6 0.001653873 0.012666921 0.002367949 15 1 -0.000162156 0.000007204 -0.000196764 16 1 0.000246878 -0.000409541 0.000051023 ------------------------------------------------------------------- Cartesian Forces: Max 0.012666921 RMS 0.003793599 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 = 0.000006091 at pt 1 Maximum DWI gradient std dev = 0.024558288 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # 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 -0.265733 1.414875 -0.013443 2 1 0 -1.263513 1.817082 -0.005506 3 6 0 0.258359 0.929185 1.213508 4 1 0 1.328585 0.829711 1.282345 5 1 0 -0.182306 1.303005 2.123298 6 6 0 0.272278 1.020309 -1.200015 7 1 0 -0.190404 1.304894 -2.127766 8 1 0 1.317452 0.789540 -1.272960 9 6 0 0.265733 -1.414875 -0.013443 10 1 0 1.263513 -1.817082 -0.005506 11 6 0 -0.272278 -1.020309 -1.200015 12 1 0 -1.317452 -0.789540 -1.272960 13 1 0 0.190404 -1.304894 -2.127766 14 6 0 -0.258359 -0.929185 1.213508 15 1 0 0.182306 -1.303005 2.123298 16 1 0 -1.328585 -0.829711 1.282345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.419851 2.142534 0.000000 4 H 2.136196 3.058175 1.077041 0.000000 5 H 2.141294 2.442354 1.077797 1.792763 0.000000 6 C 1.361283 2.102463 2.415282 2.704482 3.366151 7 H 2.118521 2.432670 3.392146 3.763241 4.251073 8 H 2.117522 3.053467 2.706234 2.555646 3.747999 9 C 2.879226 3.575500 2.645766 2.801230 3.486155 10 H 3.575500 4.426398 3.168329 2.944199 4.044397 11 C 2.708896 3.234221 3.147570 3.485319 4.055897 12 H 2.748080 2.898936 3.408771 4.019089 4.147515 13 H 3.474991 4.045317 4.019930 4.181011 5.001160 14 C 2.645766 3.168329 1.928869 2.369988 2.411675 15 H 3.486155 4.044397 2.411675 2.563130 2.631394 16 H 2.801230 2.944199 2.369988 3.132768 2.563130 6 7 8 9 10 6 C 0.000000 7 H 1.075075 0.000000 8 H 1.072830 1.808290 0.000000 9 C 2.708896 3.474991 2.748080 0.000000 10 H 3.234221 4.045317 2.898936 1.075824 0.000000 11 C 2.112029 2.504794 2.410004 1.361283 2.102463 12 H 2.410004 2.527367 3.071842 2.117522 3.053467 13 H 2.504794 2.637424 2.527367 2.118521 2.432670 14 C 3.147570 4.019930 3.408771 1.419851 2.142534 15 H 4.055897 5.001160 4.147515 2.141294 2.442354 16 H 3.485319 4.181011 4.019089 2.136196 3.058175 11 12 13 14 15 11 C 0.000000 12 H 1.072830 0.000000 13 H 1.075075 1.808290 0.000000 14 C 2.415282 2.706234 3.392146 0.000000 15 H 3.366151 3.747999 4.251073 1.077797 0.000000 16 H 2.704482 2.555646 3.763241 1.077041 1.792763 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): 4.5883325 4.0302964 2.4694377 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 231.7406742412 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 -0.000014 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=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) = -231.623965454 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-12 3.72D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000694222 0.000012581 -0.005628147 2 1 0.000036107 0.000162181 -0.000213711 3 6 -0.003545974 -0.022866772 0.003817639 4 1 -0.000221173 0.000532571 0.000134606 5 1 0.000247308 -0.000090291 -0.000252296 6 6 0.004139976 0.022636352 0.001867892 7 1 0.000006755 0.000350106 0.000019348 8 1 -0.000684464 -0.000823529 0.000254668 9 6 0.000694222 -0.000012581 -0.005628147 10 1 -0.000036107 -0.000162181 -0.000213711 11 6 -0.004139976 -0.022636352 0.001867892 12 1 0.000684464 0.000823529 0.000254668 13 1 -0.000006755 -0.000350106 0.000019348 14 6 0.003545974 0.022866772 0.003817639 15 1 -0.000247308 0.000090291 -0.000252296 16 1 0.000221173 -0.000532571 0.000134606 ------------------------------------------------------------------- Cartesian Forces: Max 0.022866772 RMS 0.006822512 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 = 0.000017072 at pt 18 Maximum DWI gradient std dev = 0.017225113 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62864 # 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 -0.266420 1.414814 -0.019024 2 1 0 -1.263088 1.819556 -0.007666 3 6 0 0.254501 0.906123 1.217182 4 1 0 1.328337 0.834994 1.284016 5 1 0 -0.179989 1.301835 2.121761 6 6 0 0.276169 1.043213 -1.198086 7 1 0 -0.190252 1.310729 -2.128599 8 1 0 1.312771 0.779313 -1.270366 9 6 0 0.266420 -1.414814 -0.019024 10 1 0 1.263088 -1.819556 -0.007666 11 6 0 -0.276169 -1.043213 -1.198086 12 1 0 -1.312771 -0.779313 -1.270366 13 1 0 0.190252 -1.310729 -2.128599 14 6 0 -0.254501 -0.906123 1.217182 15 1 0 0.179989 -1.301835 2.121761 16 1 0 -1.328337 -0.834994 1.284016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.434689 2.153530 0.000000 4 H 2.139475 3.058315 1.078263 0.000000 5 H 2.145507 2.444504 1.078718 1.787402 0.000000 6 C 1.350065 2.095023 2.419253 2.703931 3.361005 7 H 2.113514 2.430687 3.399377 3.765418 4.250382 8 H 2.112714 3.051486 2.706273 2.555036 3.742712 9 C 2.879360 3.577803 2.629657 2.808419 3.487468 10 H 3.577803 4.429978 3.153859 2.952852 4.044752 11 C 2.726202 3.253698 3.148816 3.501846 4.065697 12 H 2.734026 2.889809 3.388943 4.013266 4.137741 13 H 3.476699 4.050831 4.014077 4.188711 5.002813 14 C 2.629657 3.153859 1.882371 2.354003 2.387236 15 H 3.487468 4.044752 2.387236 2.566430 2.628438 16 H 2.808419 2.952852 2.354003 3.137957 2.566430 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 H 1.072106 1.810537 0.000000 9 C 2.726202 3.476699 2.734026 0.000000 10 H 3.253698 4.050831 2.889809 1.075775 0.000000 11 C 2.158298 2.532642 2.418998 1.350065 2.095023 12 H 2.418998 2.522872 3.053323 2.112714 3.051486 13 H 2.532642 2.648928 2.522872 2.113514 2.430687 14 C 3.148816 4.014077 3.388943 1.434689 2.153530 15 H 4.065697 5.002813 4.137741 2.145507 2.444504 16 H 3.501846 4.188711 4.013266 2.139475 3.058315 11 12 13 14 15 11 C 0.000000 12 H 1.072106 0.000000 13 H 1.074694 1.810537 0.000000 14 C 2.419253 2.706273 3.399377 0.000000 15 H 3.361005 3.742712 4.250382 1.078718 0.000000 16 H 2.703931 2.555036 3.765418 1.078263 1.787402 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): 4.5849774 4.0262881 2.4665642 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 231.7184917933 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000070 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) = -231.628957315 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 1.21D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-12 3.59D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.001170199 -0.000089105 -0.006009099 2 1 0.000061853 0.000313679 -0.000202836 3 6 -0.005021455 -0.029330327 0.004494177 4 1 -0.000297764 0.000358352 0.000150737 5 1 0.000258809 -0.000290538 -0.000272344 6 6 0.005586952 0.029181943 0.001580638 7 1 0.000131632 0.000878229 -0.000032243 8 1 -0.000785285 -0.000913491 0.000290970 9 6 0.001170199 0.000089105 -0.006009099 10 1 -0.000061853 -0.000313679 -0.000202836 11 6 -0.005586952 -0.029181943 0.001580638 12 1 0.000785285 0.000913491 0.000290970 13 1 -0.000131632 -0.000878229 -0.000032243 14 6 0.005021455 0.029330327 0.004494177 15 1 -0.000258809 0.000290538 -0.000272344 16 1 0.000297764 -0.000358352 0.000150737 ------------------------------------------------------------------- Cartesian Forces: Max 0.029330327 RMS 0.008735464 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 = 0.000017513 at pt 28 Maximum DWI gradient std dev = 0.010885011 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94290 # 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 -0.267363 1.414669 -0.023499 2 1 0 -1.262472 1.823006 -0.009056 3 6 0 0.250323 0.883081 1.220508 4 1 0 1.326815 0.837043 1.285341 5 1 0 -0.178126 1.298557 2.120207 6 6 0 0.280416 1.066301 -1.196926 7 1 0 -0.188566 1.321100 -2.129410 8 1 0 1.307964 0.770888 -1.268072 9 6 0 0.267363 -1.414669 -0.023499 10 1 0 1.262472 -1.823006 -0.009056 11 6 0 -0.280416 -1.066301 -1.196926 12 1 0 -1.307964 -0.770888 -1.268072 13 1 0 0.188566 -1.321100 -2.129410 14 6 0 -0.250323 -0.883081 1.220508 15 1 0 0.178126 -1.298557 2.120207 16 1 0 -1.326815 -0.837043 1.285341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.448495 2.164217 0.000000 4 H 2.141989 3.058103 1.079424 0.000000 5 H 2.148702 2.446347 1.079652 1.781809 0.000000 6 C 1.341027 2.089053 2.424553 2.703545 3.356721 7 H 2.109462 2.429215 3.406822 3.767123 4.249690 8 H 2.108334 3.049461 2.706329 2.554339 3.737290 9 C 2.879424 3.580941 2.612948 2.811709 3.486478 10 H 3.580941 4.434946 3.139933 2.958963 4.043914 11 C 2.744506 3.274685 3.150517 3.516754 4.075093 12 H 2.721850 2.883656 3.370000 4.005923 4.127901 13 H 3.482408 4.060396 4.010508 4.196870 5.005628 14 C 2.612948 3.139933 1.835750 2.334609 2.360978 15 H 3.486478 4.043914 2.360978 2.564620 2.621433 16 H 2.811709 2.958963 2.334609 3.137566 2.564620 6 7 8 9 10 6 C 0.000000 7 H 1.074428 0.000000 8 H 1.071534 1.812247 0.000000 9 C 2.744506 3.482408 2.721850 0.000000 10 H 3.274685 4.060396 2.883656 1.075727 0.000000 11 C 2.205113 2.564692 2.429666 1.341027 2.089053 12 H 2.429666 2.524157 3.036470 2.108334 3.049461 13 H 2.564692 2.668979 2.524157 2.109462 2.429215 14 C 3.150517 4.010508 3.370000 1.448495 2.164217 15 H 4.075093 5.005628 4.127901 2.148702 2.446347 16 H 3.516754 4.196870 4.005923 2.141989 3.058103 11 12 13 14 15 11 C 0.000000 12 H 1.071534 0.000000 13 H 1.074428 1.812247 0.000000 14 C 2.424553 2.706329 3.406822 0.000000 15 H 3.356721 3.737290 4.249690 1.079652 0.000000 16 H 2.703545 2.554339 3.767123 1.079424 1.781809 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): 4.5807636 4.0201306 2.4625574 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 231.6856391544 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000097 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) = -231.634823242 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-02 9.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 9.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 9.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 5.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-12 3.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.15D-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 -0.001597529 -0.000261944 -0.005138998 2 1 0.000091562 0.000461396 -0.000112202 3 6 -0.005964007 -0.031982285 0.004345859 4 1 -0.000400083 0.000006242 0.000126019 5 1 0.000213960 -0.000574107 -0.000262061 6 6 0.006549784 0.032370587 0.000851230 7 1 0.000322401 0.001558965 -0.000067305 8 1 -0.000802878 -0.000765465 0.000257457 9 6 0.001597529 0.000261944 -0.005138998 10 1 -0.000091562 -0.000461396 -0.000112202 11 6 -0.006549784 -0.032370586 0.000851230 12 1 0.000802878 0.000765465 0.000257457 13 1 -0.000322401 -0.001558965 -0.000067305 14 6 0.005964007 0.031982285 0.004345859 15 1 -0.000213961 0.000574107 -0.000262062 16 1 0.000400083 -0.000006242 0.000126019 ------------------------------------------------------------------- Cartesian Forces: Max 0.032370587 RMS 0.009579755 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 = 0.000014772 at pt 33 Maximum DWI gradient std dev = 0.007883859 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25714 # 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 -0.268530 1.414401 -0.026847 2 1 0 -1.261614 1.827434 -0.009427 3 6 0 0.245895 0.860391 1.223345 4 1 0 1.324236 0.835793 1.286259 5 1 0 -0.176808 1.292934 2.118765 6 6 0 0.285002 1.089633 -1.196422 7 1 0 -0.185147 1.336936 -2.130150 8 1 0 1.303276 0.764850 -1.266355 9 6 0 0.268530 -1.414401 -0.026847 10 1 0 1.261614 -1.827434 -0.009427 11 6 0 -0.285002 -1.089633 -1.196422 12 1 0 -1.303276 -0.764850 -1.266355 13 1 0 0.185147 -1.336936 -2.130150 14 6 0 -0.245895 -0.860391 1.223345 15 1 0 0.176808 -1.292934 2.118765 16 1 0 -1.324236 -0.835793 1.286259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.461007 2.174278 0.000000 4 H 2.143813 3.057576 1.080455 0.000000 5 H 2.151004 2.447794 1.080532 1.776282 0.000000 6 C 1.334083 2.084546 2.430917 2.703358 3.353367 7 H 2.106380 2.428341 3.414503 3.768452 4.249152 8 H 2.104488 3.047559 2.706620 2.553685 3.732099 9 C 2.879331 3.584848 2.595798 2.811073 3.483050 10 H 3.584848 4.441255 3.126630 2.962347 4.041653 11 C 2.763758 3.297273 3.152732 3.529959 4.083968 12 H 2.712234 2.881240 3.352603 3.997714 4.118549 13 H 3.492787 4.074780 4.009722 4.205963 5.010041 14 C 2.595798 3.126630 1.789677 2.312208 2.333100 15 H 3.483050 4.041653 2.333100 2.557564 2.609935 16 H 2.811073 2.962347 2.312208 3.131869 2.557564 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.071101 1.813513 0.000000 9 C 2.763758 3.492787 2.712234 0.000000 10 H 3.297273 4.074780 2.881240 1.075694 0.000000 11 C 2.252577 2.601933 2.442668 1.334083 2.084546 12 H 2.442668 2.532560 3.022267 2.104488 3.047559 13 H 2.601933 2.699391 2.532560 2.106380 2.428341 14 C 3.152732 4.009722 3.352603 1.461007 2.174278 15 H 4.083968 5.010041 4.118549 2.151004 2.447794 16 H 3.529959 4.205963 3.997714 2.143813 3.057576 11 12 13 14 15 11 C 0.000000 12 H 1.071101 0.000000 13 H 1.074266 1.813513 0.000000 14 C 2.430917 2.706620 3.414503 0.000000 15 H 3.353367 3.732099 4.249152 1.080532 0.000000 16 H 2.703358 2.553685 3.768452 1.080455 1.776282 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): 4.5761702 4.0111046 2.4573443 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 231.6400336544 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 0.000125 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) = -231.640975205 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-02 8.58D-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= 2.54D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 8.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.21D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.001859857 -0.000464026 -0.003721249 2 1 0.000125028 0.000579332 0.000025334 3 6 -0.006285347 -0.031382575 0.003595431 4 1 -0.000469789 -0.000367059 0.000076850 5 1 0.000143306 -0.000843433 -0.000224152 6 6 0.006986590 0.033039960 0.000153769 7 1 0.000528991 0.002267714 -0.000071832 8 1 -0.000745644 -0.000463552 0.000165849 9 6 0.001859857 0.000464026 -0.003721248 10 1 -0.000125028 -0.000579332 0.000025334 11 6 -0.006986590 -0.033039960 0.000153769 12 1 0.000745644 0.000463552 0.000165849 13 1 -0.000528991 -0.002267714 -0.000071832 14 6 0.006285347 0.031382575 0.003595432 15 1 -0.000143306 0.000843433 -0.000224153 16 1 0.000469790 0.000367059 0.000076850 ------------------------------------------------------------------- Cartesian Forces: Max 0.033039960 RMS 0.009580834 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= -0.0033237118 Current lowest Hessian eigenvalue = 0.0004346164 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011635 at pt 45 Maximum DWI gradient std dev = 0.006454426 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57136 # 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 -0.269858 1.414001 -0.029154 2 1 0 -1.260444 1.832822 -0.008581 3 6 0 0.241368 0.838532 1.225578 4 1 0 1.320935 0.831608 1.286694 5 1 0 -0.176007 1.285155 2.117521 6 6 0 0.289879 1.113359 -1.196381 7 1 0 -0.179901 1.358993 -2.130653 8 1 0 1.298906 0.761656 -1.265489 9 6 0 0.269858 -1.414001 -0.029154 10 1 0 1.260444 -1.832822 -0.008581 11 6 0 -0.289879 -1.113359 -1.196381 12 1 0 -1.298906 -0.761656 -1.265489 13 1 0 0.179901 -1.358993 -2.130653 14 6 0 -0.241368 -0.838532 1.225578 15 1 0 0.176007 -1.285155 2.117521 16 1 0 -1.320935 -0.831608 1.286694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.472029 2.183392 0.000000 4 H 2.145055 3.056744 1.081317 0.000000 5 H 2.152586 2.448725 1.081312 1.771105 0.000000 6 C 1.328951 2.081345 2.437985 2.703354 3.350898 7 H 2.104143 2.428019 3.422373 3.769470 4.248818 8 H 2.101214 3.045896 2.707344 2.553237 3.727490 9 C 2.879044 3.589444 2.578580 2.806952 3.477421 10 H 3.589444 4.448799 3.114129 2.963205 4.038005 11 C 2.783948 3.321572 3.155628 3.541649 4.092406 12 H 2.705725 2.883160 3.337433 3.989448 4.110364 13 H 3.508287 4.094565 4.012130 4.216510 5.016491 14 C 2.578580 3.114129 1.745159 2.287770 2.304318 15 H 3.477421 4.038005 2.304318 2.545942 2.594303 16 H 2.806952 2.963205 2.287770 3.121820 2.545942 6 7 8 9 10 6 C 0.000000 7 H 1.074195 0.000000 8 H 1.070796 1.814439 0.000000 9 C 2.783948 3.508287 2.705725 0.000000 10 H 3.321572 4.094565 2.883160 1.075683 0.000000 11 C 2.300954 2.645275 2.458596 1.328951 2.081345 12 H 2.458596 2.549085 3.011495 2.101214 3.045896 13 H 2.645275 2.741697 2.549085 2.104143 2.428019 14 C 3.155628 4.012130 3.337433 1.472029 2.183392 15 H 4.092406 5.016491 4.110364 2.152586 2.448725 16 H 3.541649 4.216510 3.989448 2.145055 3.056744 11 12 13 14 15 11 C 0.000000 12 H 1.070796 0.000000 13 H 1.074195 1.814439 0.000000 14 C 2.437985 2.707344 3.422373 0.000000 15 H 3.350898 3.727490 4.248818 1.081312 0.000000 16 H 2.703354 2.553237 3.769470 1.081317 1.771105 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): 4.5718518 3.9980312 2.4507348 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 231.5769599119 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.646983139 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-02 7.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 6.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-12 2.95D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.15D-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 -0.001917445 -0.000601434 -0.002295615 2 1 0.000160035 0.000655376 0.000173514 3 6 -0.005960358 -0.028256191 0.002527057 4 1 -0.000478226 -0.000639041 0.000014977 5 1 0.000079924 -0.001007959 -0.000174254 6 6 0.006942935 0.032060866 -0.000253114 7 1 0.000708013 0.002890073 -0.000032960 8 1 -0.000641173 -0.000100327 0.000040395 9 6 0.001917445 0.000601434 -0.002295615 10 1 -0.000160035 -0.000655376 0.000173514 11 6 -0.006942935 -0.032060866 -0.000253114 12 1 0.000641173 0.000100327 0.000040395 13 1 -0.000708013 -0.002890073 -0.000032960 14 6 0.005960358 0.028256191 0.002527057 15 1 -0.000079924 0.001007959 -0.000174254 16 1 0.000478226 0.000639041 0.000014977 ------------------------------------------------------------------- Cartesian Forces: Max 0.032060866 RMS 0.008984368 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 = 0.000008719 at pt 33 Maximum DWI gradient std dev = 0.005515610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88555 # 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 -0.271276 1.413531 -0.030561 2 1 0 -1.258889 1.839150 -0.006393 3 6 0 0.236985 0.818153 1.227112 4 1 0 1.317331 0.825243 1.286543 5 1 0 -0.175555 1.275852 2.116484 6 6 0 0.294992 1.137737 -1.196575 7 1 0 -0.172837 1.387862 -2.130632 8 1 0 1.294990 0.761668 -1.265714 9 6 0 0.271276 -1.413531 -0.030561 10 1 0 1.258889 -1.839150 -0.006393 11 6 0 -0.294992 -1.137737 -1.196575 12 1 0 -1.294990 -0.761668 -1.265714 13 1 0 0.172837 -1.387862 -2.130632 14 6 0 -0.236985 -0.818153 1.227112 15 1 0 0.175555 -1.275852 2.116484 16 1 0 -1.317331 -0.825243 1.286543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.481400 2.191257 0.000000 4 H 2.145814 3.055585 1.082003 0.000000 5 H 2.153583 2.448984 1.081970 1.766511 0.000000 6 C 1.325259 2.079197 2.445355 2.703462 3.349157 7 H 2.102534 2.428077 3.430301 3.770176 4.248594 8 H 2.098504 3.044528 2.708642 2.553146 3.723728 9 C 2.878653 3.594707 2.561900 2.800197 3.470193 10 H 3.594707 4.457476 3.102754 2.962108 4.033295 11 C 2.805196 3.347758 3.159552 3.552289 4.100737 12 H 2.702792 2.889886 3.325201 3.982024 4.104130 13 H 3.529213 4.120174 4.018092 4.229041 5.025410 14 C 2.561900 3.102754 1.703569 2.262782 2.275877 15 H 3.470193 4.033295 2.275877 2.531216 2.575746 16 H 2.800197 2.962108 2.262782 3.108947 2.531216 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.070609 1.815136 0.000000 9 C 2.805196 3.529213 2.702792 0.000000 10 H 3.347758 4.120174 2.889886 1.075692 0.000000 11 C 2.350716 2.695559 2.478016 1.325259 2.079197 12 H 2.478016 2.574449 3.004754 2.098504 3.044528 13 H 2.695559 2.797166 2.574449 2.102534 2.428077 14 C 3.159552 4.018092 3.325201 1.481400 2.191257 15 H 4.100737 5.025410 4.104130 2.153583 2.448984 16 H 3.552289 4.229041 3.982024 2.145814 3.055585 11 12 13 14 15 11 C 0.000000 12 H 1.070609 0.000000 13 H 1.074192 1.815136 0.000000 14 C 2.445355 2.708642 3.430301 0.000000 15 H 3.349157 3.723728 4.248594 1.081970 0.000000 16 H 2.703462 2.553146 3.770176 1.082003 1.766511 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): 4.5685243 3.9791648 2.4423466 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 231.4849873011 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 0.000032 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=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) = -231.652558160 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-02 6.98D-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= 2.07D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 7.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 6.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 3.04D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.84D-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 -0.001788816 -0.000558026 -0.001138871 2 1 0.000191060 0.000687701 0.000302587 3 6 -0.005054579 -0.023356301 0.001387731 4 1 -0.000423130 -0.000750826 -0.000052216 5 1 0.000046552 -0.001017903 -0.000129242 6 6 0.006517650 0.030104503 -0.000331633 7 1 0.000831423 0.003341753 0.000053534 8 1 -0.000516557 0.000255046 -0.000091890 9 6 0.001788816 0.000558026 -0.001138871 10 1 -0.000191060 -0.000687701 0.000302587 11 6 -0.006517651 -0.030104503 -0.000331634 12 1 0.000516557 -0.000255046 -0.000091890 13 1 -0.000831423 -0.003341753 0.000053534 14 6 0.005054579 0.023356301 0.001387731 15 1 -0.000046552 0.001017903 -0.000129242 16 1 0.000423130 0.000750826 -0.000052216 ------------------------------------------------------------------- Cartesian Forces: Max 0.030104503 RMS 0.008013722 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 = 0.000006373 at pt 33 Maximum DWI gradient std dev = 0.005026046 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19969 # 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 -0.272705 1.413161 -0.031220 2 1 0 -1.256911 1.846396 -0.002815 3 6 0 0.233071 0.800085 1.227878 4 1 0 1.313901 0.817741 1.285653 5 1 0 -0.175150 1.266059 2.115585 6 6 0 0.300278 1.163077 -1.196785 7 1 0 -0.164090 1.423886 -2.129696 8 1 0 1.291627 0.765230 -1.267213 9 6 0 0.272705 -1.413161 -0.031220 10 1 0 1.256911 -1.846396 -0.002815 11 6 0 -0.300278 -1.163077 -1.196785 12 1 0 -1.291627 -0.765230 -1.267213 13 1 0 0.164090 -1.423886 -2.129696 14 6 0 -0.233071 -0.800085 1.227878 15 1 0 0.175150 -1.266059 2.115585 16 1 0 -1.313901 -0.817741 1.285653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488959 2.197593 0.000000 4 H 2.146159 3.054072 1.082518 0.000000 5 H 2.154049 2.448390 1.082498 1.762683 0.000000 6 C 1.322646 2.077818 2.452604 2.703551 3.347900 7 H 2.101312 2.428250 3.438046 3.770474 4.248228 8 H 2.096336 3.043463 2.710578 2.553504 3.720966 9 C 2.878466 3.600728 2.546636 2.791983 3.462307 10 H 3.600728 4.467216 3.093010 2.959903 4.028126 11 C 2.827773 3.376039 3.165036 3.562543 4.109520 12 H 2.703936 2.901809 3.316684 3.976393 4.100729 13 H 3.555731 4.151820 4.027915 4.244004 5.037192 14 C 2.546636 3.093010 1.666682 2.239156 2.249518 15 H 3.462307 4.028126 2.249518 2.515505 2.556235 16 H 2.791983 2.959903 2.239156 3.095181 2.515505 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.070521 1.815713 0.000000 9 C 2.827773 3.555731 2.703936 0.000000 10 H 3.376039 4.151820 2.901809 1.075715 0.000000 11 C 2.402427 2.753406 2.501497 1.322646 2.077818 12 H 2.501497 2.609108 3.002583 2.096336 3.043463 13 H 2.753406 2.866619 2.609108 2.101312 2.428250 14 C 3.165036 4.027915 3.316684 1.488959 2.197593 15 H 4.109520 5.037192 4.100729 2.154049 2.448390 16 H 3.562543 4.244004 3.976393 2.146159 3.054072 11 12 13 14 15 11 C 0.000000 12 H 1.070521 0.000000 13 H 1.074235 1.815713 0.000000 14 C 2.452604 2.710578 3.438046 0.000000 15 H 3.347900 3.720966 4.248228 1.082498 0.000000 16 H 2.703551 2.553504 3.770474 1.082518 1.762683 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): 4.5668747 3.9522678 2.4315929 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 231.3433088299 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 0.000050 Rot= 1.000000 0.000000 0.000000 0.000192 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) = -231.657534939 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-02 6.37D-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= 1.89D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 5.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 2.94D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.001522376 -0.000237069 -0.000337699 2 1 0.000210759 0.000681119 0.000392951 3 6 -0.003749077 -0.017540735 0.000365566 4 1 -0.000320874 -0.000707418 -0.000119095 5 1 0.000050994 -0.000877355 -0.000098666 6 6 0.005825029 0.027626050 -0.000175189 7 1 0.000886540 0.003570381 0.000179156 8 1 -0.000390719 0.000560942 -0.000207023 9 6 0.001522376 0.000237069 -0.000337699 10 1 -0.000210759 -0.000681119 0.000392951 11 6 -0.005825029 -0.027626049 -0.000175189 12 1 0.000390719 -0.000560942 -0.000207023 13 1 -0.000886540 -0.003570381 0.000179156 14 6 0.003749077 0.017540735 0.000365566 15 1 -0.000050995 0.000877355 -0.000098666 16 1 0.000320874 0.000707418 -0.000119095 ------------------------------------------------------------------- Cartesian Forces: Max 0.027626050 RMS 0.006884926 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 = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.004927088 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51374 # 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 -0.274050 1.413213 -0.031286 2 1 0 -1.254549 1.854493 0.002074 3 6 0 0.229981 0.785229 1.227846 4 1 0 1.311122 0.810272 1.283848 5 1 0 -0.174389 1.257061 2.114710 6 6 0 0.305634 1.189562 -1.196824 7 1 0 -0.153998 1.466753 -2.127428 8 1 0 1.288909 0.772657 -1.270062 9 6 0 0.274050 -1.413213 -0.031286 10 1 0 1.254549 -1.854493 0.002074 11 6 0 -0.305634 -1.189562 -1.196824 12 1 0 -1.288909 -0.772657 -1.270062 13 1 0 0.153998 -1.466753 -2.127428 14 6 0 -0.229981 -0.785229 1.227846 15 1 0 0.174389 -1.257061 2.114710 16 1 0 -1.311122 -0.810272 1.283848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.494598 2.202197 0.000000 4 H 2.146133 3.052214 1.082880 0.000000 5 H 2.153977 2.446814 1.082899 1.759743 0.000000 6 C 1.320808 2.076936 2.459315 2.703443 3.346825 7 H 2.100260 2.428237 3.445255 3.770193 4.247367 8 H 2.094688 3.042676 2.713122 2.554284 3.719217 9 C 2.879079 3.607718 2.533871 2.783699 3.454962 10 H 3.607718 4.477963 3.085512 2.957553 4.023290 11 C 2.852002 3.406474 3.172650 3.573090 4.119399 12 H 2.709711 2.919149 3.312639 3.973447 4.101048 13 H 3.587652 4.189208 4.041666 4.261524 5.052004 14 C 2.533871 3.085512 1.636430 2.218955 2.227233 15 H 3.454962 4.023290 2.227233 2.501272 2.538199 16 H 2.783699 2.957553 2.218955 3.082585 2.501272 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.070515 1.816268 0.000000 9 C 2.852002 3.587652 2.709711 0.000000 10 H 3.406474 4.189208 2.919149 1.075741 0.000000 11 C 2.456395 2.818693 2.529473 1.320808 2.076936 12 H 2.529473 2.652934 3.005519 2.094688 3.042676 13 H 2.818693 2.949631 2.652934 2.100260 2.428237 14 C 3.172650 4.041666 3.312639 1.494598 2.202197 15 H 4.119399 5.052004 4.101048 2.153977 2.446814 16 H 3.573090 4.261524 3.973447 2.146133 3.052214 11 12 13 14 15 11 C 0.000000 12 H 1.070515 0.000000 13 H 1.074300 1.816268 0.000000 14 C 2.459315 2.713122 3.445255 0.000000 15 H 3.346825 3.719217 4.247367 1.082899 0.000000 16 H 2.703443 2.554284 3.770193 1.082880 1.759743 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): 4.5674680 3.9152176 2.4178423 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 231.1249785818 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.661867364 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-02 5.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.77D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.37D-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 -0.001178774 0.000383918 0.000129414 2 1 0.000213050 0.000645339 0.000436284 3 6 -0.002339202 -0.011849524 -0.000416113 4 1 -0.000200741 -0.000564420 -0.000179122 5 1 0.000086205 -0.000644268 -0.000082654 6 6 0.004979304 0.024933743 0.000078539 7 1 0.000873511 0.003558742 0.000320549 8 1 -0.000274838 0.000795471 -0.000286897 9 6 0.001178774 -0.000383918 0.000129414 10 1 -0.000213049 -0.000645339 0.000436284 11 6 -0.004979304 -0.024933743 0.000078539 12 1 0.000274838 -0.000795471 -0.000286897 13 1 -0.000873511 -0.003558742 0.000320549 14 6 0.002339202 0.011849524 -0.000416112 15 1 -0.000086205 0.000644268 -0.000082654 16 1 0.000200741 0.000564420 -0.000179122 ------------------------------------------------------------------- Cartesian Forces: Max 0.024933743 RMS 0.005809097 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 = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005025668 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82767 # 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 -0.275210 1.414123 -0.030916 2 1 0 -1.251949 1.863275 0.008016 3 6 0 0.227969 0.774136 1.227061 4 1 0 1.309340 0.803795 1.281004 5 1 0 -0.172871 1.249945 2.113763 6 6 0 0.310891 1.217054 -1.196573 7 1 0 -0.143185 1.514966 -2.123561 8 1 0 1.286920 0.784051 -1.274123 9 6 0 0.275210 -1.414123 -0.030916 10 1 0 1.251949 -1.863275 0.008016 11 6 0 -0.310891 -1.217054 -1.196573 12 1 0 -1.286920 -0.784051 -1.274123 13 1 0 0.143185 -1.514966 -2.123561 14 6 0 -0.227969 -0.774136 1.227061 15 1 0 0.172871 -1.249945 2.113763 16 1 0 -1.309340 -0.803795 1.281004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498426 2.205097 0.000000 4 H 2.145795 3.050115 1.083122 0.000000 5 H 2.153388 2.444331 1.083193 1.757693 0.000000 6 C 1.319510 2.076321 2.465169 2.702975 3.345659 7 H 2.099228 2.427817 3.451558 3.769172 4.245707 8 H 2.093515 3.042115 2.716137 2.555302 3.718309 9 C 2.881309 3.615947 2.524523 2.776639 3.449302 10 H 3.615947 4.489620 3.080673 2.955851 4.019505 11 C 2.878041 3.438758 3.182642 3.584323 4.130794 12 H 2.720494 2.941674 3.313421 3.973726 4.105609 13 H 3.624055 4.231139 4.058798 4.281078 5.069471 14 C 2.524523 3.080673 1.614009 2.203655 2.210470 15 H 3.449302 4.019505 2.210470 2.490562 2.523685 16 H 2.776639 2.955851 2.203655 3.072756 2.490562 6 7 8 9 10 6 C 0.000000 7 H 1.074356 0.000000 8 H 1.070578 1.816860 0.000000 9 C 2.878041 3.624055 2.720494 0.000000 10 H 3.438758 4.231139 2.941674 1.075766 0.000000 11 C 2.512268 2.889872 2.561920 1.319510 2.076321 12 H 2.561920 2.704654 3.013900 2.093515 3.042115 13 H 2.889872 3.043435 2.704654 2.099228 2.427817 14 C 3.182642 4.058798 3.313421 1.498426 2.205097 15 H 4.130794 5.069471 4.105609 2.153388 2.444331 16 H 3.584323 4.281078 3.973726 2.145795 3.050115 11 12 13 14 15 11 C 0.000000 12 H 1.070578 0.000000 13 H 1.074356 1.816860 0.000000 14 C 2.465169 2.716137 3.451558 0.000000 15 H 3.345659 3.718309 4.245707 1.083193 0.000000 16 H 2.702975 2.555302 3.769172 1.083122 1.757693 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): 4.5706057 3.8673006 2.4008080 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 230.8104341635 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.665610239 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-02 5.48D-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= 1.62D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 4.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.59D-07. 24 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= 5.27D-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 -0.000822757 0.001201427 0.000349378 2 1 0.000197016 0.000593554 0.000437396 3 6 -0.001139205 -0.007273347 -0.000919613 4 1 -0.000094926 -0.000400672 -0.000225154 5 1 0.000134660 -0.000407702 -0.000074883 6 6 0.004095168 0.022251790 0.000314359 7 1 0.000803112 0.003338338 0.000441624 8 1 -0.000176254 0.000949843 -0.000323107 9 6 0.000822757 -0.001201427 0.000349378 10 1 -0.000197016 -0.000593555 0.000437396 11 6 -0.004095168 -0.022251790 0.000314359 12 1 0.000176254 -0.000949844 -0.000323107 13 1 -0.000803112 -0.003338338 0.000441624 14 6 0.001139205 0.007273348 -0.000919613 15 1 -0.000134660 0.000407702 -0.000074883 16 1 0.000094926 0.000400672 -0.000225154 ------------------------------------------------------------------- Cartesian Forces: Max 0.022251790 RMS 0.004929983 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 = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005250165 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14158 # 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 -0.276109 1.416277 -0.030256 2 1 0 -1.249327 1.872514 0.014643 3 6 0 0.227032 0.766523 1.225640 4 1 0 1.308614 0.798640 1.277132 5 1 0 -0.170350 1.245013 2.112723 6 6 0 0.315853 1.245152 -1.195999 7 1 0 -0.132431 1.566052 -2.118142 8 1 0 1.285674 0.799119 -1.279037 9 6 0 0.276109 -1.416277 -0.030256 10 1 0 1.249327 -1.872514 0.014643 11 6 0 -0.315853 -1.245152 -1.195999 12 1 0 -1.285674 -0.799119 -1.279037 13 1 0 0.132431 -1.566052 -2.118142 14 6 0 -0.227032 -0.766523 1.225640 15 1 0 0.170350 -1.245013 2.112723 16 1 0 -1.308614 -0.798640 1.277132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.500868 2.206664 0.000000 4 H 2.145248 3.047975 1.083283 0.000000 5 H 2.152412 2.441289 1.083413 1.756359 0.000000 6 C 1.318583 2.075820 2.470083 2.702097 3.344254 7 H 2.098177 2.426963 3.456782 3.767416 4.243198 8 H 2.092726 3.041712 2.719409 2.556272 3.717911 9 C 2.885880 3.625620 2.518788 2.771495 3.445888 10 H 3.625620 4.502056 3.078330 2.955073 4.017014 11 C 2.905811 3.472300 3.194666 3.596159 4.143638 12 H 2.736175 2.968595 3.318572 3.977080 4.114178 13 H 3.663395 4.275718 4.078079 4.301519 5.088613 14 C 2.518788 3.078330 1.598875 2.193307 2.199183 15 H 3.445888 4.017014 2.199183 2.484024 2.513226 16 H 2.771495 2.955073 2.193307 3.066136 2.484024 6 7 8 9 10 6 C 0.000000 7 H 1.074376 0.000000 8 H 1.070697 1.817500 0.000000 9 C 2.905811 3.663395 2.736175 0.000000 10 H 3.472300 4.275718 2.968595 1.075789 0.000000 11 C 2.569176 2.964264 2.598236 1.318583 2.075820 12 H 2.598236 2.761902 3.027573 2.092726 3.041712 13 H 2.964264 3.143283 2.761902 2.098177 2.426963 14 C 3.194666 4.078079 3.318572 1.500868 2.206664 15 H 4.143638 5.088613 4.114178 2.152412 2.441289 16 H 3.596159 4.301519 3.977080 2.145248 3.047975 11 12 13 14 15 11 C 0.000000 12 H 1.070697 0.000000 13 H 1.074376 1.817500 0.000000 14 C 2.470083 2.719409 3.456782 0.000000 15 H 3.344254 3.717911 4.243198 1.083413 0.000000 16 H 2.702097 2.556272 3.767416 1.083283 1.756359 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): 4.5762486 3.8100477 2.3808386 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 230.4023282621 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.668863403 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-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= 1.51D-03 7.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.47D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.17D-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 -0.000508368 0.002013468 0.000435512 2 1 0.000168902 0.000537571 0.000412517 3 6 -0.000309438 -0.004242225 -0.001199564 4 1 -0.000021530 -0.000275624 -0.000253679 5 1 0.000178936 -0.000235961 -0.000068453 6 6 0.003271622 0.019728081 0.000482867 7 1 0.000694702 0.002988231 0.000511525 8 1 -0.000100367 0.001028075 -0.000320725 9 6 0.000508368 -0.002013468 0.000435512 10 1 -0.000168902 -0.000537571 0.000412517 11 6 -0.003271622 -0.019728081 0.000482866 12 1 0.000100367 -0.001028075 -0.000320725 13 1 -0.000694702 -0.002988231 0.000511525 14 6 0.000309438 0.004242225 -0.001199564 15 1 -0.000178936 0.000235961 -0.000068453 16 1 0.000021530 0.000275624 -0.000253679 ------------------------------------------------------------------- Cartesian Forces: Max 0.019728081 RMS 0.004260926 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 = 0.005698210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45563 # 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 -0.276719 1.419841 -0.029391 2 1 0 -1.246855 1.882020 0.021676 3 6 0 0.226973 0.761442 1.223695 4 1 0 1.308776 0.794479 1.272338 5 1 0 -0.166773 1.241739 2.111641 6 6 0 0.320387 1.273489 -1.195127 7 1 0 -0.122374 1.617700 -2.111488 8 1 0 1.285094 0.817287 -1.284374 9 6 0 0.276719 -1.419841 -0.029391 10 1 0 1.246855 -1.882020 0.021676 11 6 0 -0.320387 -1.273489 -1.195127 12 1 0 -1.285094 -0.817287 -1.284374 13 1 0 0.122374 -1.617700 -2.111488 14 6 0 -0.226973 -0.761442 1.223695 15 1 0 0.166773 -1.241739 2.111641 16 1 0 -1.308776 -0.794479 1.272338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502472 2.207423 0.000000 4 H 2.144615 3.046006 1.083400 0.000000 5 H 2.151238 2.438133 1.083590 1.755481 0.000000 6 C 1.317913 2.075371 2.474190 2.700879 3.342610 7 H 2.097164 2.425842 3.461021 3.765124 4.240063 8 H 2.092203 3.041412 2.722710 2.556923 3.717659 9 C 2.893110 3.636780 2.516087 2.768185 3.444518 10 H 3.636780 4.515151 3.077808 2.954935 4.015491 11 C 2.935110 3.506592 3.207997 3.608192 4.157484 12 H 2.756182 2.998914 3.327032 3.982804 4.125911 13 H 3.704194 4.321251 4.098134 4.321624 5.108308 14 C 2.516087 3.077808 1.589101 2.186729 2.191986 15 H 3.444518 4.015491 2.191986 2.480883 2.505776 16 H 2.768185 2.954935 2.186729 3.062085 2.480883 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.070861 1.818170 0.000000 9 C 2.935110 3.704194 2.756182 0.000000 10 H 3.506592 4.321251 2.998914 1.075816 0.000000 11 C 2.626345 3.039391 2.637589 1.317913 2.075371 12 H 2.637589 2.822268 3.045931 2.092203 3.041412 13 H 3.039391 3.244644 2.822268 2.097164 2.425842 14 C 3.207997 4.098134 3.327032 1.502472 2.207423 15 H 4.157484 5.108308 4.125911 2.151238 2.438133 16 H 3.608192 4.321624 3.982804 2.144615 3.046006 11 12 13 14 15 11 C 0.000000 12 H 1.070861 0.000000 13 H 1.074354 1.818170 0.000000 14 C 2.474190 2.722710 3.461021 0.000000 15 H 3.342610 3.717659 4.240063 1.083590 0.000000 16 H 2.700879 2.556923 3.765124 1.083400 1.755481 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): 4.5841798 3.7463168 2.3587107 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 229.9229333117 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 0.000101 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=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) = -231.671715006 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 4.90D-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= 1.41D-03 7.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.12D-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 -0.000261742 0.002641296 0.000473489 2 1 0.000137955 0.000482509 0.000379165 3 6 0.000191726 -0.002516128 -0.001348028 4 1 0.000021787 -0.000204365 -0.000267548 5 1 0.000211524 -0.000141751 -0.000060764 6 6 0.002561945 0.017426278 0.000591160 7 1 0.000571432 0.002595941 0.000526899 8 1 -0.000048149 0.001045497 -0.000294373 9 6 0.000261741 -0.002641295 0.000473489 10 1 -0.000137955 -0.000482509 0.000379165 11 6 -0.002561945 -0.017426278 0.000591159 12 1 0.000048149 -0.001045498 -0.000294373 13 1 -0.000571432 -0.002595941 0.000526899 14 6 -0.000191726 0.002516128 -0.001348028 15 1 -0.000211524 0.000141751 -0.000060764 16 1 -0.000021787 0.000204365 -0.000267548 ------------------------------------------------------------------- Cartesian Forces: Max 0.017426278 RMS 0.003736895 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 = 0.006135897 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76981 # 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 -0.277057 1.424750 -0.028348 2 1 0 -1.244614 1.891652 0.029012 3 6 0 0.227583 0.757901 1.221289 4 1 0 1.309625 0.790733 1.266707 5 1 0 -0.162153 1.239338 2.110574 6 6 0 0.324437 1.301864 -1.193992 7 1 0 -0.113382 1.668480 -2.103957 8 1 0 1.285048 0.837957 -1.289813 9 6 0 0.277057 -1.424750 -0.028348 10 1 0 1.244614 -1.891652 0.029012 11 6 0 -0.324437 -1.301864 -1.193992 12 1 0 -1.285048 -0.837957 -1.289813 13 1 0 0.113382 -1.668480 -2.103957 14 6 0 -0.227583 -0.757901 1.221289 15 1 0 0.162153 -1.239338 2.110574 16 1 0 -1.309625 -0.790733 1.266707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.503643 2.207777 0.000000 4 H 2.143993 3.044347 1.083492 0.000000 5 H 2.150016 2.435188 1.083746 1.754847 0.000000 6 C 1.317430 2.074972 2.477672 2.699425 3.340785 7 H 2.096270 2.424675 3.464487 3.762548 4.236605 8 H 2.091840 3.041178 2.725853 2.557075 3.717275 9 C 2.902876 3.649287 2.515552 2.766176 3.444599 10 H 3.649287 4.528757 3.078312 2.954878 4.014349 11 C 2.965703 3.541329 3.221947 3.619968 4.171835 12 H 2.779781 3.031781 3.337731 3.990082 4.139889 13 H 3.745486 4.366720 4.117964 4.340519 5.127729 14 C 2.515552 3.078312 1.582666 2.182507 2.187252 15 H 3.444599 4.014349 2.187252 2.479918 2.499802 16 H 2.766176 2.954878 2.182507 3.059657 2.479918 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 2.965703 3.745486 2.779781 0.000000 10 H 3.541329 4.366720 3.031781 1.075850 0.000000 11 C 2.683364 3.113764 2.679265 1.317430 2.074972 12 H 2.679265 2.884070 3.068238 2.091840 3.041178 13 H 3.113764 3.344656 2.884070 2.096270 2.424675 14 C 3.221947 4.117964 3.337731 1.503643 2.207777 15 H 4.171835 5.127729 4.139889 2.150016 2.435188 16 H 3.619968 4.340519 3.990082 2.143993 3.044347 11 12 13 14 15 11 C 0.000000 12 H 1.071058 0.000000 13 H 1.074304 1.818848 0.000000 14 C 2.477672 2.725853 3.464487 0.000000 15 H 3.340785 3.717275 4.236605 1.083746 0.000000 16 H 2.699425 2.557075 3.762548 1.083492 1.754847 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): 4.5942294 3.6788500 2.3352353 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 229.3995904929 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.674226024 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.68D-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 7.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.28D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082730 0.003010837 0.000500043 2 1 0.000110124 0.000427958 0.000347115 3 6 0.000488272 -0.001609218 -0.001429206 4 1 0.000046253 -0.000172910 -0.000272931 5 1 0.000234240 -0.000100769 -0.000053029 6 6 0.001974667 0.015354554 0.000660448 7 1 0.000452025 0.002220045 0.000506107 8 1 -0.000015441 0.001021486 -0.000258546 9 6 0.000082730 -0.003010837 0.000500043 10 1 -0.000110124 -0.000427958 0.000347115 11 6 -0.001974667 -0.015354554 0.000660448 12 1 0.000015441 -0.001021486 -0.000258546 13 1 -0.000452025 -0.002220045 0.000506107 14 6 -0.000488272 0.001609218 -0.001429206 15 1 -0.000234240 0.000100769 -0.000053029 16 1 -0.000046253 0.000172910 -0.000272931 ------------------------------------------------------------------- Cartesian Forces: Max 0.015354554 RMS 0.003299496 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 = 0.006334489 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08407 # 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 -0.277155 1.430795 -0.027120 2 1 0 -1.242633 1.901249 0.036660 3 6 0 0.228744 0.755201 1.218439 4 1 0 1.311046 0.786903 1.260248 5 1 0 -0.156464 1.237228 2.109553 6 6 0 0.327993 1.330184 -1.192619 7 1 0 -0.105623 1.717754 -2.095815 8 1 0 1.285413 0.860652 -1.295179 9 6 0 0.277155 -1.430795 -0.027120 10 1 0 1.242633 -1.901249 0.036660 11 6 0 -0.327993 -1.330184 -1.192619 12 1 0 -1.285413 -0.860652 -1.295179 13 1 0 0.105623 -1.717754 -2.095815 14 6 0 -0.228744 -0.755201 1.218439 15 1 0 0.156464 -1.237228 2.109553 16 1 0 -1.311046 -0.786903 1.260248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504585 2.207935 0.000000 4 H 2.143430 3.043059 1.083572 0.000000 5 H 2.148814 2.432606 1.083891 1.754336 0.000000 6 C 1.317085 2.074634 2.480656 2.697795 3.338813 7 H 2.095535 2.423615 3.467360 3.759865 4.233038 8 H 2.091567 3.040995 2.728725 2.556619 3.716586 9 C 2.914782 3.662832 2.516414 2.764856 3.445539 10 H 3.662832 4.542636 3.079172 2.954320 4.013028 11 C 2.997328 3.576290 3.236045 3.631123 4.186330 12 H 2.806294 3.066549 3.349915 3.998279 4.155457 13 H 3.786737 4.411624 4.137021 4.357695 5.146428 14 C 2.516414 3.079172 1.578168 2.179630 2.183823 15 H 3.445539 4.013028 2.183823 2.480218 2.494164 16 H 2.764856 2.954320 2.179630 3.058141 2.480218 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 2.997328 3.786737 2.806294 0.000000 10 H 3.576290 4.411624 3.066549 1.075892 0.000000 11 C 2.740050 3.186712 2.722748 1.317085 2.074634 12 H 2.722748 2.946370 3.093870 2.091567 3.040995 13 H 3.186712 3.441996 2.946370 2.095535 2.423615 14 C 3.236045 4.137021 3.349915 1.504585 2.207935 15 H 4.186330 5.146428 4.155457 2.148814 2.432606 16 H 3.631123 4.357695 3.998279 2.143430 3.043059 11 12 13 14 15 11 C 0.000000 12 H 1.071276 0.000000 13 H 1.074242 1.819511 0.000000 14 C 2.480656 2.728725 3.467360 0.000000 15 H 3.338813 3.716586 4.233038 1.083891 0.000000 16 H 2.697795 2.556619 3.759865 1.083572 1.754336 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): 4.6063158 3.6096921 2.3110677 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 228.8551216892 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.676439908 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= 4.99D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.07D-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 0.000041335 0.003136899 0.000520834 2 1 0.000086818 0.000372209 0.000318598 3 6 0.000681080 -0.001135116 -0.001467772 4 1 0.000060976 -0.000163172 -0.000274808 5 1 0.000251679 -0.000085351 -0.000046899 6 6 0.001497473 0.013501245 0.000703627 7 1 0.000346222 0.001885948 0.000468706 8 1 0.000003813 0.000973129 -0.000222286 9 6 -0.000041335 -0.003136899 0.000520834 10 1 -0.000086817 -0.000372209 0.000318598 11 6 -0.001497474 -0.013501245 0.000703627 12 1 -0.000003813 -0.000973129 -0.000222286 13 1 -0.000346222 -0.001885948 0.000468706 14 6 -0.000681080 0.001135116 -0.001467772 15 1 -0.000251679 0.000085351 -0.000046899 16 1 -0.000060976 0.000163172 -0.000274808 ------------------------------------------------------------------- Cartesian Forces: Max 0.013501245 RMS 0.002918047 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 = 0.006343625 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39836 # 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 -0.277045 1.437710 -0.025694 2 1 0 -1.240929 1.910598 0.044655 3 6 0 0.230432 0.752936 1.215158 4 1 0 1.313011 0.782640 1.252898 5 1 0 -0.149601 1.235119 2.108575 6 6 0 0.331065 1.358402 -1.191019 7 1 0 -0.099159 1.765335 -2.087216 8 1 0 1.286098 0.885043 -1.300403 9 6 0 0.277045 -1.437710 -0.025694 10 1 0 1.240929 -1.910598 0.044655 11 6 0 -0.331065 -1.358402 -1.191019 12 1 0 -1.286098 -0.885043 -1.300403 13 1 0 0.099159 -1.765335 -2.087216 14 6 0 -0.230432 -0.752936 1.215158 15 1 0 0.149601 -1.235119 2.108575 16 1 0 -1.313011 -0.782640 1.252898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505378 2.207976 0.000000 4 H 2.142940 3.042162 1.083644 0.000000 5 H 2.147647 2.430439 1.084029 1.753897 0.000000 6 C 1.316841 2.074361 2.483224 2.696006 3.336698 7 H 2.094959 2.422729 3.469764 3.757163 4.229461 8 H 2.091349 3.040857 2.731288 2.555496 3.715497 9 C 2.928319 3.677004 2.518097 2.763689 3.446904 10 H 3.677004 4.556441 3.079869 2.952723 4.011094 11 C 3.029710 3.611247 3.250033 3.641398 4.200786 12 H 2.835181 3.102714 3.363166 4.006980 4.172271 13 H 3.827649 4.455692 4.155069 4.372868 5.164230 14 C 2.518097 3.079869 1.574815 2.177529 2.181075 15 H 3.446904 4.011094 2.181075 2.481342 2.488292 16 H 2.763689 2.952723 2.177529 3.057138 2.481342 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 3.029710 3.827649 2.835181 0.000000 10 H 3.611247 4.455692 3.102714 1.075938 0.000000 11 C 2.796327 3.258018 2.767712 1.316841 2.074361 12 H 2.767712 3.008721 3.122403 2.091349 3.040857 13 H 3.258018 3.536235 3.008721 2.094959 2.422729 14 C 3.250033 4.155069 3.363166 1.505378 2.207976 15 H 4.200786 5.164230 4.172271 2.147647 2.430439 16 H 3.641398 4.372868 4.006980 2.142940 3.042162 11 12 13 14 15 11 C 0.000000 12 H 1.071505 0.000000 13 H 1.074177 1.820144 0.000000 14 C 2.483224 2.731288 3.469764 0.000000 15 H 3.336698 3.715497 4.229461 1.084029 0.000000 16 H 2.696006 2.555496 3.757163 1.083644 1.753897 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): 4.6203704 3.5402356 2.2866842 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 228.3055633081 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.678391492 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= 4.96D-02 4.32D-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= 1.19D-03 7.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-08 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.13D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000125565 0.003074270 0.000531916 2 1 0.000067297 0.000314667 0.000292633 3 6 0.000823850 -0.000874444 -0.001469519 4 1 0.000070513 -0.000163246 -0.000275352 5 1 0.000266795 -0.000078776 -0.000042903 6 6 0.001113477 0.011850681 0.000726215 7 1 0.000256586 0.001598538 0.000426493 8 1 0.000014773 0.000912921 -0.000189482 9 6 -0.000125565 -0.003074270 0.000531916 10 1 -0.000067296 -0.000314667 0.000292633 11 6 -0.001113477 -0.011850681 0.000726215 12 1 -0.000014773 -0.000912921 -0.000189482 13 1 -0.000256587 -0.001598538 0.000426493 14 6 -0.000823850 0.000874444 -0.001469519 15 1 -0.000266795 0.000078776 -0.000042903 16 1 -0.000070513 0.000163246 -0.000275352 ------------------------------------------------------------------- Cartesian Forces: Max 0.011850681 RMS 0.002578816 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 = 0.006288271 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71267 # 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 -0.276753 1.445224 -0.024068 2 1 0 -1.239529 1.919432 0.053012 3 6 0 0.232669 0.750875 1.211468 4 1 0 1.315543 0.777710 1.244568 5 1 0 -0.141411 1.232922 2.107629 6 6 0 0.333674 1.386494 -1.189204 7 1 0 -0.094019 1.811228 -2.078249 8 1 0 1.287060 0.910934 -1.305479 9 6 0 0.276753 -1.445224 -0.024068 10 1 0 1.239529 -1.919432 0.053012 11 6 0 -0.333674 -1.386494 -1.189204 12 1 0 -1.287060 -0.910934 -1.305479 13 1 0 0.094019 -1.811228 -2.078249 14 6 0 -0.232669 -0.750875 1.211468 15 1 0 0.141411 -1.232922 2.107629 16 1 0 -1.315543 -0.777710 1.244568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506048 2.207920 0.000000 4 H 2.142526 3.041665 1.083712 0.000000 5 H 2.146514 2.428706 1.084163 1.753512 0.000000 6 C 1.316667 2.074148 2.485445 2.694055 3.334426 7 H 2.094519 2.422018 3.471787 3.754482 4.225903 8 H 2.091169 3.040759 2.733565 2.553683 3.713961 9 C 2.942969 3.691336 2.520188 2.762238 3.448400 10 H 3.691336 4.569748 3.079988 2.949603 4.008214 11 C 3.062583 3.645932 3.263789 3.650608 4.215141 12 H 2.866046 3.139861 3.377308 4.015943 4.190219 13 H 3.868024 4.498716 4.172030 4.385867 5.181105 14 C 2.520188 3.079988 1.572194 2.175920 2.178735 15 H 3.448400 4.008214 2.178735 2.483163 2.482010 16 H 2.762238 2.949603 2.175920 3.056459 2.483163 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.071738 1.820736 0.000000 9 C 3.062583 3.868024 2.866046 0.000000 10 H 3.645932 4.498716 3.139861 1.075988 0.000000 11 C 2.852160 3.327651 2.813979 1.316667 2.074148 12 H 2.813979 3.070943 3.153617 2.091169 3.040759 13 H 3.327651 3.627333 3.070943 2.094519 2.422018 14 C 3.263789 4.172030 3.377308 1.506048 2.207920 15 H 4.215141 5.181105 4.190219 2.146514 2.428706 16 H 3.650608 4.385867 4.015943 2.142526 3.041665 11 12 13 14 15 11 C 0.000000 12 H 1.071738 0.000000 13 H 1.074114 1.820736 0.000000 14 C 2.485445 2.733565 3.471787 0.000000 15 H 3.334426 3.713961 4.225903 1.084163 0.000000 16 H 2.694055 2.553683 3.754482 1.083712 1.753512 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): 4.6362842 3.4714223 2.2624208 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 227.7614026558 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.680110776 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= 4.94D-02 4.17D-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= 1.13D-03 7.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.06D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.01D-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 0.000183031 0.002883317 0.000530102 2 1 0.000050704 0.000256193 0.000267904 3 6 0.000937415 -0.000721280 -0.001438085 4 1 0.000076350 -0.000166921 -0.000274726 5 1 0.000280180 -0.000074171 -0.000040917 6 6 0.000806989 0.010386368 0.000731963 7 1 0.000182195 0.001354105 0.000384741 8 1 0.000020861 0.000848851 -0.000160982 9 6 -0.000183031 -0.002883317 0.000530102 10 1 -0.000050704 -0.000256193 0.000267904 11 6 -0.000806989 -0.010386368 0.000731963 12 1 -0.000020861 -0.000848851 -0.000160982 13 1 -0.000182195 -0.001354105 0.000384741 14 6 -0.000937415 0.000721280 -0.001438085 15 1 -0.000280180 0.000074171 -0.000040917 16 1 -0.000076350 0.000166920 -0.000274727 ------------------------------------------------------------------- Cartesian Forces: Max 0.010386368 RMS 0.002275369 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 = 0.006257585 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02699 # 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 -0.276294 1.453089 -0.022247 2 1 0 -1.238474 1.927457 0.061715 3 6 0 0.235500 0.748885 1.207400 4 1 0 1.318674 0.771946 1.235174 5 1 0 -0.131734 1.230641 2.106701 6 6 0 0.335842 1.414444 -1.187186 7 1 0 -0.090222 1.855493 -2.068964 8 1 0 1.288287 0.938226 -1.310414 9 6 0 0.276294 -1.453089 -0.022247 10 1 0 1.238474 -1.927457 0.061715 11 6 0 -0.335842 -1.414444 -1.187186 12 1 0 -1.288287 -0.938226 -1.310414 13 1 0 0.090222 -1.855493 -2.068964 14 6 0 -0.235500 -0.748885 1.207400 15 1 0 0.131734 -1.230641 2.106701 16 1 0 -1.318674 -0.771946 1.235174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506608 2.207764 0.000000 4 H 2.142192 3.041581 1.083775 0.000000 5 H 2.145414 2.427425 1.084293 1.753181 0.000000 6 C 1.316543 2.073983 2.487384 2.691949 3.331982 7 H 2.094183 2.421457 3.473505 3.751851 4.222362 8 H 2.091022 3.040697 2.735616 2.551194 3.711959 9 C 2.958247 3.705356 2.522377 2.760153 3.449828 10 H 3.705356 4.582098 3.079181 2.944522 4.004125 11 C 3.095702 3.680054 3.277265 3.658627 4.229400 12 H 2.898602 3.177634 3.392294 4.025041 4.209308 13 H 3.907698 4.540478 4.187893 4.396573 5.197082 14 C 2.522377 3.079181 1.570082 2.174662 2.176702 15 H 3.449828 4.004125 2.176702 2.485707 2.475342 16 H 2.760153 2.944522 2.174662 3.056011 2.485707 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 3.095702 3.907698 2.898602 0.000000 10 H 3.680054 4.540478 3.177634 1.076041 0.000000 11 C 2.907536 3.395637 2.861474 1.316543 2.073983 12 H 2.861474 3.132990 3.187445 2.091022 3.040697 13 H 3.395637 3.715371 3.132990 2.094183 2.421457 14 C 3.277265 4.187893 3.392294 1.506608 2.207764 15 H 4.229400 5.197082 4.209308 2.145414 2.427425 16 H 3.658627 4.396573 4.025041 2.142192 3.041581 11 12 13 14 15 11 C 0.000000 12 H 1.071970 0.000000 13 H 1.074052 1.821281 0.000000 14 C 2.487384 2.735616 3.473505 0.000000 15 H 3.331982 3.711959 4.222362 1.084293 0.000000 16 H 2.691949 2.551194 3.751851 1.083775 1.753181 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): 4.6539112 3.4039073 2.2385197 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 227.2295358126 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.681624387 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= 4.91D-02 4.16D-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= 1.07D-03 7.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-08 3.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.99D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.00D-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 0.000223148 0.002615728 0.000514896 2 1 0.000036749 0.000198627 0.000243610 3 6 0.001026549 -0.000626050 -0.001379687 4 1 0.000078586 -0.000170992 -0.000272321 5 1 0.000291013 -0.000069771 -0.000040750 6 6 0.000564926 0.009091322 0.000725101 7 1 0.000121252 0.001146833 0.000345448 8 1 0.000023923 0.000785369 -0.000136296 9 6 -0.000223148 -0.002615728 0.000514896 10 1 -0.000036749 -0.000198627 0.000243610 11 6 -0.000564926 -0.009091323 0.000725100 12 1 -0.000023923 -0.000785369 -0.000136296 13 1 -0.000121252 -0.001146833 0.000345448 14 6 -0.001026549 0.000626050 -0.001379687 15 1 -0.000291013 0.000069771 -0.000040751 16 1 -0.000078586 0.000170992 -0.000272321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009091323 RMS 0.002004053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006313966 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34130 # 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 -0.275675 1.461083 -0.020246 2 1 0 -1.237805 1.934386 0.070723 3 6 0 0.238962 0.746875 1.202991 4 1 0 1.322425 0.765235 1.224659 5 1 0 -0.120447 1.228304 2.105774 6 6 0 0.337596 1.442235 -1.184974 7 1 0 -0.087780 1.898196 -2.059398 8 1 0 1.289792 0.966873 -1.315217 9 6 0 0.275675 -1.461083 -0.020246 10 1 0 1.237805 -1.934386 0.070723 11 6 0 -0.337596 -1.442235 -1.184974 12 1 0 -1.289792 -0.966873 -1.315217 13 1 0 0.087780 -1.898196 -2.059398 14 6 0 -0.238962 -0.746875 1.202991 15 1 0 0.120447 -1.228304 2.105774 16 1 0 -1.322425 -0.765235 1.224659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507068 2.207499 0.000000 4 H 2.141943 3.041917 1.083836 0.000000 5 H 2.144351 2.426616 1.084419 1.752905 0.000000 6 C 1.316453 2.073855 2.489103 2.689712 3.329353 7 H 2.093923 2.421008 3.474979 3.749308 4.218824 8 H 2.090905 3.040667 2.737520 2.548077 3.709488 9 C 2.973725 3.718616 2.524427 2.757166 3.451040 10 H 3.718616 4.593042 3.077154 2.937121 3.998610 11 C 3.128847 3.713317 3.290441 3.665369 4.243578 12 H 2.932636 3.215717 3.408136 4.034210 4.229580 13 H 3.946517 4.580750 4.202670 4.404911 5.212199 14 C 2.524427 3.077154 1.568343 2.173678 2.174947 15 H 3.451040 3.998610 2.174947 2.489038 2.468391 16 H 2.757166 2.937121 2.173678 3.055744 2.489038 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 3.128847 3.946517 2.932636 0.000000 10 H 3.713317 4.580750 3.215717 1.076096 0.000000 11 C 2.962441 3.462009 2.910182 1.316453 2.073855 12 H 2.910182 3.194880 3.223915 2.090905 3.040667 13 H 3.462009 3.800449 3.194880 2.093923 2.421008 14 C 3.290441 4.202670 3.408136 1.507068 2.207499 15 H 4.243578 5.212199 4.229580 2.144351 2.426616 16 H 3.665369 4.404911 4.034210 2.141943 3.041917 11 12 13 14 15 11 C 0.000000 12 H 1.072198 0.000000 13 H 1.073993 1.821777 0.000000 14 C 2.489103 2.737520 3.474979 0.000000 15 H 3.329353 3.709488 4.218824 1.084419 0.000000 16 H 2.689712 2.548077 3.749308 1.083836 1.752905 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): 4.6730953 3.3381560 2.2151614 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 226.7147262473 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.682956236 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= 4.89D-02 4.15D-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= 1.03D-03 7.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-08 3.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 1.93D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000251597 0.002311722 0.000487422 2 1 0.000025622 0.000144199 0.000219416 3 6 0.001089802 -0.000563469 -0.001301893 4 1 0.000076936 -0.000173566 -0.000267458 5 1 0.000298022 -0.000065652 -0.000042278 6 6 0.000376853 0.007948628 0.000709972 7 1 0.000072238 0.000971213 0.000309369 8 1 0.000024717 0.000724491 -0.000114550 9 6 -0.000251597 -0.002311722 0.000487422 10 1 -0.000025622 -0.000144199 0.000219416 11 6 -0.000376853 -0.007948628 0.000709971 12 1 -0.000024717 -0.000724491 -0.000114550 13 1 -0.000072238 -0.000971213 0.000309369 14 6 -0.001089802 0.000563469 -0.001301892 15 1 -0.000298022 0.000065652 -0.000042278 16 1 -0.000076936 0.000173566 -0.000267459 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948628 RMS 0.001762180 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 = 0.006525443 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65562 # 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 -0.274899 1.469020 -0.018086 2 1 0 -1.237549 1.939978 0.079968 3 6 0 0.243069 0.744783 1.198279 4 1 0 1.326788 0.757517 1.213009 5 1 0 -0.107496 1.225940 2.104822 6 6 0 0.338970 1.469852 -1.182574 7 1 0 -0.086677 1.939400 -2.049576 8 1 0 1.291594 0.996843 -1.319879 9 6 0 0.274899 -1.469020 -0.018086 10 1 0 1.237549 -1.939978 0.079968 11 6 0 -0.338970 -1.469852 -1.182574 12 1 0 -1.291594 -0.996843 -1.319879 13 1 0 0.086677 -1.939400 -2.049576 14 6 0 -0.243069 -0.744783 1.198279 15 1 0 0.107496 -1.225940 2.104822 16 1 0 -1.326788 -0.757517 1.213009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507433 2.207111 0.000000 4 H 2.141783 3.042666 1.083893 0.000000 5 H 2.143327 2.426294 1.084541 1.752690 0.000000 6 C 1.316385 2.073751 2.490659 2.687382 3.326530 7 H 2.093714 2.420633 3.476263 3.746891 4.215268 8 H 2.090818 3.040664 2.739354 2.544413 3.706551 9 C 2.989039 3.730735 2.526159 2.753095 3.451923 10 H 3.730735 4.602192 3.073687 2.927154 3.991519 11 C 3.161821 3.745451 3.303308 3.670796 4.257682 12 H 2.967965 3.253830 3.424847 4.043418 4.251051 13 H 3.984346 4.619319 4.216380 4.410862 5.226481 14 C 2.526159 3.073687 1.566888 2.172919 2.173465 15 H 3.451923 3.991519 2.173465 2.493212 2.461288 16 H 2.753095 2.927154 2.172919 3.055617 2.493212 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072419 1.822225 0.000000 9 C 3.161821 3.984346 2.967965 0.000000 10 H 3.745451 4.619319 3.253830 1.076155 0.000000 11 C 3.016864 3.526804 2.960098 1.316385 2.073751 12 H 2.960098 3.256656 3.263074 2.090818 3.040664 13 H 3.526804 3.882672 3.256656 2.093714 2.420633 14 C 3.303308 4.216380 3.424847 1.507433 2.207111 15 H 4.257682 5.226481 4.251051 2.143327 2.426294 16 H 3.670796 4.410862 4.043418 2.141783 3.042666 11 12 13 14 15 11 C 0.000000 12 H 1.072419 0.000000 13 H 1.073938 1.822225 0.000000 14 C 2.490659 2.739354 3.476263 0.000000 15 H 3.326530 3.706551 4.215268 1.084541 0.000000 16 H 2.687382 2.544413 3.746891 1.083893 1.752690 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): 4.6936965 3.2744871 2.1924788 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 226.2203323420 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 0.000074 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) = -231.684127773 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= 4.87D-02 4.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-04 7.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-08 3.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.87D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 9.82D-09. 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 0.000271177 0.002001174 0.000449336 2 1 0.000017663 0.000095059 0.000195262 3 6 0.001124039 -0.000518759 -0.001211765 4 1 0.000071240 -0.000173378 -0.000259618 5 1 0.000299994 -0.000062253 -0.000045328 6 6 0.000234559 0.006942000 0.000690199 7 1 0.000034102 0.000822534 0.000276821 8 1 0.000023440 0.000666739 -0.000094908 9 6 -0.000271177 -0.002001174 0.000449336 10 1 -0.000017663 -0.000095059 0.000195262 11 6 -0.000234558 -0.006942000 0.000690199 12 1 -0.000023440 -0.000666739 -0.000094908 13 1 -0.000034102 -0.000822534 0.000276821 14 6 -0.001124039 0.000518759 -0.001211765 15 1 -0.000299994 0.000062253 -0.000045328 16 1 -0.000071240 0.000173378 -0.000259618 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942000 RMS 0.001547286 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 = 0.006986793 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96994 # 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 -0.273968 1.476756 -0.015796 2 1 0 -1.237712 1.944073 0.089359 3 6 0 0.247805 0.742571 1.193299 4 1 0 1.331713 0.748801 1.200262 5 1 0 -0.092919 1.223560 2.103815 6 6 0 0.340008 1.497279 -1.179985 7 1 0 -0.086850 1.979180 -2.039517 8 1 0 1.293712 1.028089 -1.324367 9 6 0 0.273968 -1.476756 -0.015796 10 1 0 1.237712 -1.944073 0.089359 11 6 0 -0.340008 -1.497279 -1.179985 12 1 0 -1.293712 -1.028089 -1.324367 13 1 0 0.086850 -1.979180 -2.039517 14 6 0 -0.247805 -0.742571 1.193299 15 1 0 0.092919 -1.223560 2.103815 16 1 0 -1.331713 -0.748801 1.200262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206592 0.000000 4 H 2.141711 3.043801 1.083948 0.000000 5 H 2.142344 2.426463 1.084657 1.752535 0.000000 6 C 1.316329 2.073658 2.492100 2.685009 3.323505 7 H 2.093535 2.420295 3.477398 3.744639 4.211674 8 H 2.090761 3.040683 2.741183 2.540314 3.703159 9 C 3.003909 3.741431 2.527451 2.747859 3.452399 10 H 3.741431 4.609273 3.068657 2.914534 3.982776 11 C 3.194461 3.776242 3.315859 3.674928 4.271692 12 H 3.004411 3.291733 3.442405 4.052647 4.273670 13 H 4.021086 4.656016 4.229058 4.414491 5.239948 14 C 2.527451 3.068657 1.565654 2.172352 2.172256 15 H 3.452399 3.982776 2.172256 2.498244 2.454165 16 H 2.747859 2.914534 2.172352 3.055593 2.498244 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.072631 1.822626 0.000000 9 C 3.194461 4.021086 3.004411 0.000000 10 H 3.776242 4.656016 3.291733 1.076218 0.000000 11 C 3.070798 3.590077 3.011208 1.316329 2.073658 12 H 3.011208 3.318377 3.304941 2.090761 3.040683 13 H 3.590077 3.962169 3.318377 2.093535 2.420295 14 C 3.315859 4.229058 3.442405 1.507709 2.206592 15 H 4.271692 5.239948 4.273670 2.142344 2.426463 16 H 3.674928 4.414491 4.052647 2.141711 3.043801 11 12 13 14 15 11 C 0.000000 12 H 1.072631 0.000000 13 H 1.073887 1.822626 0.000000 14 C 2.492100 2.741183 3.477398 0.000000 15 H 3.323505 3.703159 4.211674 1.084657 0.000000 16 H 2.685009 2.540314 3.744639 1.083948 1.752535 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): 4.7156086 3.2130841 2.1705570 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 225.7484906393 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.685157980 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= 4.85D-02 4.16D-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= 9.74D-04 7.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.81D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000282952 0.001705211 0.000402359 2 1 0.000013059 0.000052934 0.000171225 3 6 0.001126540 -0.000482316 -0.001114984 4 1 0.000061726 -0.000169587 -0.000248461 5 1 0.000295973 -0.000059839 -0.000049567 6 6 0.000131442 0.006056010 0.000668280 7 1 0.000006041 0.000696777 0.000247893 8 1 0.000020186 0.000611846 -0.000076744 9 6 -0.000282952 -0.001705211 0.000402359 10 1 -0.000013059 -0.000052934 0.000171225 11 6 -0.000131442 -0.006056010 0.000668280 12 1 -0.000020186 -0.000611846 -0.000076744 13 1 -0.000006041 -0.000696777 0.000247893 14 6 -0.001126540 0.000482316 -0.001114983 15 1 -0.000295973 0.000059839 -0.000049568 16 1 -0.000061726 0.000169587 -0.000248461 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056010 RMS 0.001356798 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 = 0.007809509 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28426 # 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 -0.272888 1.484197 -0.013416 2 1 0 -1.238273 1.946612 0.098785 3 6 0 0.253107 0.740219 1.188082 4 1 0 1.337105 0.739167 1.186512 5 1 0 -0.076861 1.221155 2.102710 6 6 0 0.340768 1.524507 -1.177199 7 1 0 -0.088174 2.017640 -2.029232 8 1 0 1.296156 1.060535 -1.328626 9 6 0 0.272888 -1.484197 -0.013416 10 1 0 1.238273 -1.946612 0.098785 11 6 0 -0.340768 -1.524507 -1.177199 12 1 0 -1.296156 -1.060535 -1.328626 13 1 0 0.088174 -2.017640 -2.029232 14 6 0 -0.253107 -0.740219 1.188082 15 1 0 0.076861 -1.221155 2.102710 16 1 0 -1.337105 -0.739167 1.186512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205939 0.000000 4 H 2.141722 3.045267 1.084000 0.000000 5 H 2.141402 2.427113 1.084768 1.752436 0.000000 6 C 1.316279 2.073567 2.493461 2.682644 3.320276 7 H 2.093369 2.419965 3.478418 3.742583 4.208023 8 H 2.090733 3.040718 2.743059 2.535917 3.699329 9 C 3.018150 3.750552 2.528243 2.741484 3.452425 10 H 3.750552 4.614160 3.062055 2.899366 3.972410 11 C 3.226654 3.805564 3.328097 3.677854 4.285570 12 H 3.041794 3.329232 3.460744 4.061885 4.297307 13 H 4.056691 4.690758 4.240767 4.415974 5.252616 14 C 2.528243 3.062055 1.564593 2.171949 2.171312 15 H 3.452425 3.972410 2.171312 2.504096 2.447144 16 H 2.741484 2.899366 2.171949 3.055630 2.504096 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 3.226654 4.056691 3.041794 0.000000 10 H 3.805564 4.690758 3.329232 1.076284 0.000000 11 C 3.124257 3.651927 3.063477 1.316279 2.073567 12 H 3.063477 3.380122 3.349480 2.090733 3.040718 13 H 3.651927 4.039131 3.380122 2.093369 2.419965 14 C 3.328097 4.240767 3.460744 1.507903 2.205939 15 H 4.285570 5.252616 4.297307 2.141402 2.427113 16 H 3.677854 4.415974 4.061885 2.141722 3.045267 11 12 13 14 15 11 C 0.000000 12 H 1.072831 0.000000 13 H 1.073840 1.822984 0.000000 14 C 2.493461 2.743059 3.478418 0.000000 15 H 3.320276 3.699329 4.208023 1.084768 0.000000 16 H 2.682644 2.535917 3.742583 1.084000 1.752436 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): 4.7387694 3.1539928 2.1494276 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 225.3000237075 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.686063292 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= 4.83D-02 4.16D-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= 9.75D-04 7.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 3.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.75D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287219 0.001437393 0.000348180 2 1 0.000011631 0.000018931 0.000147445 3 6 0.001096151 -0.000447689 -0.001015712 4 1 0.000049133 -0.000161755 -0.000233854 5 1 0.000285386 -0.000058349 -0.000054447 6 6 0.000061910 0.005276022 0.000645611 7 1 -0.000012767 0.000590452 0.000222449 8 1 0.000015236 0.000559214 -0.000059673 9 6 -0.000287219 -0.001437393 0.000348180 10 1 -0.000011631 -0.000018931 0.000147445 11 6 -0.000061910 -0.005276022 0.000645611 12 1 -0.000015236 -0.000559214 -0.000059673 13 1 0.000012767 -0.000590452 0.000222449 14 6 -0.001096151 0.000447689 -0.001015712 15 1 -0.000285386 0.000058349 -0.000054447 16 1 -0.000049133 0.000161755 -0.000233854 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276022 RMS 0.001187936 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 = 0.009078159 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59858 # 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 -0.271671 1.491297 -0.010991 2 1 0 -1.239189 1.947647 0.108119 3 6 0 0.258875 0.737732 1.182658 4 1 0 1.342831 0.728774 1.171911 5 1 0 -0.059580 1.218705 2.101460 6 6 0 0.341326 1.551547 -1.174203 7 1 0 -0.090458 2.054925 -2.018724 8 1 0 1.298929 1.094076 -1.332575 9 6 0 0.271671 -1.491297 -0.010991 10 1 0 1.239189 -1.947647 0.108119 11 6 0 -0.341326 -1.551547 -1.174203 12 1 0 -1.298929 -1.094076 -1.332575 13 1 0 0.090458 -2.054925 -2.018724 14 6 0 -0.258875 -0.737732 1.182658 15 1 0 0.059580 -1.218705 2.101460 16 1 0 -1.342831 -0.728774 1.171911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205158 0.000000 4 H 2.141802 3.046988 1.084047 0.000000 5 H 2.140499 2.428218 1.084872 1.752384 0.000000 6 C 1.316229 2.073469 2.494772 2.680339 3.316848 7 H 2.093205 2.419619 3.479350 3.740741 4.204300 8 H 2.090731 3.040761 2.745012 2.531369 3.695089 9 C 3.031681 3.758088 2.528544 2.734110 3.451998 10 H 3.758088 4.616891 3.054000 2.881949 3.960556 11 C 3.258345 3.833389 3.340035 3.679742 4.299261 12 H 3.079935 3.366192 3.479752 4.071134 4.321752 13 H 4.091188 4.723559 4.251605 4.415606 5.264512 14 C 2.528544 3.054000 1.563669 2.171686 2.170614 15 H 3.451998 3.960556 2.170614 2.510671 2.440322 16 H 2.734110 2.881949 2.171686 3.055688 2.510671 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 3.258345 4.091188 3.079935 0.000000 10 H 3.833389 4.723559 3.366192 1.076353 0.000000 11 C 3.177295 3.712518 3.116864 1.316229 2.073469 12 H 3.116864 3.442007 3.396598 2.090731 3.040761 13 H 3.712518 4.113830 3.442007 2.093205 2.419619 14 C 3.340035 4.251605 3.479752 1.508024 2.205158 15 H 4.299261 5.264512 4.321752 2.140499 2.428218 16 H 3.679742 4.415606 4.071134 2.141802 3.046988 11 12 13 14 15 11 C 0.000000 12 H 1.073017 0.000000 13 H 1.073798 1.823301 0.000000 14 C 2.494772 2.745012 3.479350 0.000000 15 H 3.316848 3.695089 4.204300 1.084872 0.000000 16 H 2.680339 2.531369 3.740741 1.084047 1.752384 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): 4.7631653 3.0971222 2.1290631 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 224.8743170665 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.686857574 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= 4.81D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-04 7.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-08 3.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.69D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284117 0.001204667 0.000288409 2 1 0.000012755 -0.000006642 0.000124074 3 6 0.001034028 -0.000410680 -0.000916812 4 1 0.000034669 -0.000149884 -0.000215906 5 1 0.000268149 -0.000057422 -0.000059207 6 6 0.000020909 0.004588161 0.000622813 7 1 -0.000023386 0.000500392 0.000200108 8 1 0.000009183 0.000508305 -0.000043480 9 6 -0.000284117 -0.001204667 0.000288409 10 1 -0.000012755 0.000006642 0.000124074 11 6 -0.000020909 -0.004588161 0.000622813 12 1 -0.000009183 -0.000508305 -0.000043480 13 1 0.000023386 -0.000500392 0.000200108 14 6 -0.001034028 0.000410680 -0.000916812 15 1 -0.000268149 0.000057422 -0.000059207 16 1 -0.000034669 0.000149884 -0.000215906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588161 RMS 0.001037807 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 = 0.010816901 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91292 # 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 -0.270338 1.498061 -0.008575 2 1 0 -1.240405 1.947322 0.117215 3 6 0 0.264966 0.735135 1.177049 4 1 0 1.348725 0.717852 1.156661 5 1 0 -0.041435 1.216178 2.100017 6 6 0 0.341778 1.578431 -1.170976 7 1 0 -0.093442 2.091219 -2.007991 8 1 0 1.302045 1.128599 -1.336111 9 6 0 0.270338 -1.498061 -0.008575 10 1 0 1.240405 -1.947322 0.117215 11 6 0 -0.341778 -1.578431 -1.170976 12 1 0 -1.302045 -1.128599 -1.336111 13 1 0 0.093442 -2.091219 -2.007991 14 6 0 -0.264966 -0.735135 1.177049 15 1 0 0.041435 -1.216178 2.100017 16 1 0 -1.348725 -0.717852 1.156661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204265 0.000000 4 H 2.141931 3.048874 1.084088 0.000000 5 H 2.139630 2.429734 1.084968 1.752368 0.000000 6 C 1.316176 2.073359 2.496051 2.678140 3.313227 7 H 2.093034 2.419241 3.480215 3.739118 4.200492 8 H 2.090752 3.040808 2.747057 2.526818 3.690473 9 C 3.044517 3.764151 2.528418 2.725979 3.451154 10 H 3.764151 4.617647 3.044717 2.862749 3.947449 11 C 3.289541 3.859779 3.351708 3.680843 4.312707 12 H 3.118672 3.402535 3.499286 4.080426 4.346735 13 H 4.124674 4.754520 4.261711 4.413801 5.275680 14 C 2.528418 3.044717 1.562857 2.171540 2.170129 15 H 3.451154 3.947449 2.170129 2.517816 2.433768 16 H 2.725979 2.862749 2.171540 3.055728 2.517816 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 3.289541 4.124674 3.118672 0.000000 10 H 3.859779 4.754520 3.402535 1.076423 0.000000 11 C 3.230019 3.772081 3.171346 1.316176 2.073359 12 H 3.171346 3.504194 3.446191 2.090752 3.040808 13 H 3.772081 4.186612 3.504194 2.093034 2.419241 14 C 3.351708 4.261711 3.499286 1.508082 2.204265 15 H 4.312707 5.275680 4.346735 2.139630 2.429734 16 H 3.680843 4.413801 4.080426 2.141931 3.048874 11 12 13 14 15 11 C 0.000000 12 H 1.073188 0.000000 13 H 1.073761 1.823580 0.000000 14 C 2.496051 2.747057 3.480215 0.000000 15 H 3.313227 3.690473 4.200492 1.084968 0.000000 16 H 2.678140 2.526818 3.739118 1.084088 1.752368 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): 4.7888293 3.0422601 2.1093806 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 224.4693543407 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.687552284 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= 4.79D-02 4.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-04 7.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-08 3.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273890 0.001008240 0.000224643 2 1 0.000015516 -0.000024194 0.000101256 3 6 0.000943784 -0.000369178 -0.000820095 4 1 0.000019845 -0.000134407 -0.000195047 5 1 0.000244770 -0.000056470 -0.000063034 6 6 0.000003617 0.003979394 0.000600056 7 1 -0.000027121 0.000423856 0.000180303 8 1 0.000002806 0.000458706 -0.000028082 9 6 -0.000273890 -0.001008240 0.000224643 10 1 -0.000015516 0.000024194 0.000101256 11 6 -0.000003617 -0.003979394 0.000600056 12 1 -0.000002806 -0.000458706 -0.000028082 13 1 0.000027121 -0.000423856 0.000180303 14 6 -0.000943784 0.000369178 -0.000820095 15 1 -0.000244770 0.000056470 -0.000063034 16 1 -0.000019845 0.000134407 -0.000195047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979394 RMS 0.000903604 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 = 0.012979768 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22726 # 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 -0.268923 1.504528 -0.006232 2 1 0 -1.241872 1.945832 0.125904 3 6 0 0.271212 0.732472 1.171276 4 1 0 1.354605 0.706684 1.141001 5 1 0 -0.022860 1.213545 2.098334 6 6 0 0.342239 1.605215 -1.167489 7 1 0 -0.096818 2.126737 -1.997028 8 1 0 1.305538 1.164001 -1.339099 9 6 0 0.268923 -1.504528 -0.006232 10 1 0 1.241872 -1.945832 0.125904 11 6 0 -0.342239 -1.605215 -1.167489 12 1 0 -1.305538 -1.164001 -1.339099 13 1 0 0.096818 -2.126737 -1.997028 14 6 0 -0.271212 -0.732472 1.171276 15 1 0 0.022860 -1.213545 2.098334 16 1 0 -1.354605 -0.706684 1.141001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203286 0.000000 4 H 2.142088 3.050837 1.084123 0.000000 5 H 2.138788 2.431607 1.085056 1.752371 0.000000 6 C 1.316121 2.073232 2.497309 2.676074 3.309426 7 H 2.092853 2.418825 3.481030 3.737701 4.196591 8 H 2.090794 3.040853 2.749187 2.522388 3.685517 9 C 3.056746 3.768944 2.527983 2.717409 3.449965 10 H 3.768944 4.616711 3.034517 2.842353 3.933407 11 C 3.320301 3.884860 3.363172 3.681479 4.325854 12 H 3.157871 3.438218 3.519195 4.089832 4.371948 13 H 4.157297 4.783800 4.271257 4.411069 5.286189 14 C 2.527983 3.034517 1.562141 2.171490 2.169815 15 H 3.449965 3.933407 2.169815 2.525334 2.427521 16 H 2.717409 2.842353 2.171490 3.055721 2.525334 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 3.320301 4.157297 3.157871 0.000000 10 H 3.884860 4.783800 3.438218 1.076494 0.000000 11 C 3.282587 3.830905 3.226946 1.316121 2.073232 12 H 3.226946 3.566907 3.498187 2.090794 3.040853 13 H 3.830905 4.257879 3.566907 2.092853 2.418825 14 C 3.363172 4.271257 3.519195 1.508092 2.203286 15 H 4.325854 5.286189 4.371948 2.138788 2.431607 16 H 3.681479 4.411069 4.089832 2.142088 3.050837 11 12 13 14 15 11 C 0.000000 12 H 1.073343 0.000000 13 H 1.073727 1.823824 0.000000 14 C 2.497309 2.749187 3.481030 0.000000 15 H 3.309426 3.685517 4.196591 1.085056 0.000000 16 H 2.676074 2.522388 3.737701 1.084123 1.752371 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): 4.8158348 2.9891080 2.0902553 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 224.0820003690 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.688156871 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= 4.77D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-04 7.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-08 3.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 1.58D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257128 0.000845014 0.000158372 2 1 0.000018882 -0.000034887 0.000079108 3 6 0.000831447 -0.000322753 -0.000726665 4 1 0.000006197 -0.000116172 -0.000171994 5 1 0.000216347 -0.000054854 -0.000065160 6 6 0.000005255 0.003437874 0.000577403 7 1 -0.000025525 0.000358361 0.000162365 8 1 -0.000003083 0.000410398 -0.000013428 9 6 -0.000257128 -0.000845014 0.000158372 10 1 -0.000018882 0.000034887 0.000079108 11 6 -0.000005255 -0.003437874 0.000577403 12 1 0.000003083 -0.000410398 -0.000013428 13 1 0.000025525 -0.000358361 0.000162365 14 6 -0.000831447 0.000322753 -0.000726665 15 1 -0.000216347 0.000054854 -0.000065160 16 1 -0.000006197 0.000116172 -0.000171994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437874 RMS 0.000782896 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 = 0.015491700 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54161 # 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 -0.267467 1.510752 -0.004033 2 1 0 -1.243572 1.943371 0.133983 3 6 0 0.277426 0.729802 1.165359 4 1 0 1.360293 0.695595 1.125196 5 1 0 -0.004345 1.210789 2.096367 6 6 0 0.342851 1.631973 -1.163706 7 1 0 -0.100235 2.161688 -1.985838 8 1 0 1.309486 1.200211 -1.341364 9 6 0 0.267467 -1.510752 -0.004033 10 1 0 1.243572 -1.943371 0.133983 11 6 0 -0.342851 -1.631973 -1.163706 12 1 0 -1.309486 -1.200211 -1.341364 13 1 0 0.100235 -2.161688 -1.985838 14 6 0 -0.277426 -0.729802 1.165359 15 1 0 0.004345 -1.210789 2.096367 16 1 0 -1.360293 -0.695595 1.125196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202253 0.000000 4 H 2.142252 3.052796 1.084151 0.000000 5 H 2.137965 2.433786 1.085136 1.752380 0.000000 6 C 1.316064 2.073090 2.498547 2.674147 3.305453 7 H 2.092662 2.418372 3.481805 3.736456 4.192590 8 H 2.090854 3.040895 2.751380 2.518161 3.680253 9 C 3.068492 3.772699 2.527382 2.708762 3.448529 10 H 3.772699 4.614396 3.023744 2.821395 3.918798 11 C 3.350708 3.908757 3.374503 3.682030 4.338659 12 H 3.197433 3.473198 3.539335 4.099478 4.397080 13 H 4.189221 4.811546 4.280439 4.407987 5.296126 14 C 2.527382 3.023744 1.561507 2.171518 2.169619 15 H 3.448529 3.918798 2.169619 2.532996 2.421594 16 H 2.708762 2.821395 2.171518 3.055649 2.532996 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.073482 1.824034 0.000000 9 C 3.350708 4.189221 3.197433 0.000000 10 H 3.908757 4.811546 3.473198 1.076563 0.000000 11 C 3.335197 3.889297 3.283755 1.316064 2.073090 12 H 3.283755 3.630427 3.552611 2.090854 3.040895 13 H 3.889297 4.328022 3.630427 2.092662 2.418372 14 C 3.374503 4.280439 3.539335 1.508068 2.202253 15 H 4.338659 5.296126 4.397080 2.137965 2.433786 16 H 3.682030 4.407987 4.099478 2.142252 3.052796 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 H 1.073697 1.824034 0.000000 14 C 2.498547 2.751380 3.481805 0.000000 15 H 3.305453 3.680253 4.192590 1.085136 0.000000 16 H 2.674147 2.518161 3.736456 1.084151 1.752380 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): 4.8442797 2.9373340 2.0715446 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 223.7085259550 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.688679330 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= 4.75D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-04 7.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234837 0.000709008 0.000090928 2 1 0.000022018 -0.000040430 0.000057704 3 6 0.000704796 -0.000272487 -0.000637135 4 1 -0.000004965 -0.000096338 -0.000147681 5 1 0.000184475 -0.000052019 -0.000065028 6 6 0.000021045 0.002953387 0.000555047 7 1 -0.000020276 0.000301805 0.000145616 8 1 -0.000007919 0.000363744 0.000000549 9 6 -0.000234837 -0.000709008 0.000090928 10 1 -0.000022018 0.000040430 0.000057704 11 6 -0.000021045 -0.002953388 0.000555047 12 1 0.000007919 -0.000363744 0.000000549 13 1 0.000020276 -0.000301805 0.000145616 14 6 -0.000704796 0.000272487 -0.000637135 15 1 -0.000184475 0.000052019 -0.000065028 16 1 0.000004965 0.000096338 -0.000147681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953388 RMS 0.000673816 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 = 0.018292163 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85596 # 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 -0.266030 1.516775 -0.002066 2 1 0 -1.245536 1.940068 0.141199 3 6 0 0.283410 0.727198 1.159319 4 1 0 1.365615 0.684930 1.109529 5 1 0 0.013590 1.207919 2.094085 6 6 0 0.343778 1.658781 -1.159580 7 1 0 -0.103321 2.196248 -1.974440 8 1 0 1.314032 1.237218 -1.342677 9 6 0 0.266030 -1.516775 -0.002066 10 1 0 1.245536 -1.940068 0.141199 11 6 0 -0.343778 -1.658781 -1.159580 12 1 0 -1.314032 -1.237218 -1.342677 13 1 0 0.103321 -2.196248 -1.974440 14 6 0 -0.283410 -0.727198 1.159319 15 1 0 -0.013590 -1.207919 2.094085 16 1 0 -1.365615 -0.684930 1.109529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201204 0.000000 4 H 2.142399 3.054692 1.084174 0.000000 5 H 2.137154 2.436228 1.085211 1.752381 0.000000 6 C 1.316005 2.072937 2.499757 2.672338 3.301308 7 H 2.092467 2.417894 3.482544 3.735334 4.188479 8 H 2.090930 3.040934 2.753596 2.514160 3.674690 9 C 3.079857 3.775595 2.526764 2.700414 3.446960 10 H 3.775595 4.610953 3.012733 2.800481 3.904008 11 C 3.380835 3.931527 3.385787 3.682915 4.351094 12 H 3.237287 3.507381 3.559598 4.109559 4.421834 13 H 4.220571 4.837814 4.289454 4.405160 5.305591 14 C 2.526764 3.012733 1.560946 2.171605 2.169487 15 H 3.446960 3.904008 2.169487 2.540558 2.415991 16 H 2.700414 2.800481 2.171605 3.055508 2.540558 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 3.380835 4.220571 3.237287 0.000000 10 H 3.931527 4.837814 3.507381 1.076631 0.000000 11 C 3.388061 3.947540 3.341957 1.316005 2.072937 12 H 3.341957 3.695083 3.609648 2.090930 3.040934 13 H 3.947540 4.397354 3.695083 2.092467 2.417894 14 C 3.385787 4.289454 3.559598 1.508023 2.201204 15 H 4.351094 5.305591 4.421834 2.137154 2.436228 16 H 3.682915 4.405160 4.109559 2.142399 3.054692 11 12 13 14 15 11 C 0.000000 12 H 1.073608 0.000000 13 H 1.073669 1.824212 0.000000 14 C 2.499757 2.753596 3.482544 0.000000 15 H 3.301308 3.674690 4.188479 1.085211 0.000000 16 H 2.672338 2.514160 3.735334 1.084174 1.752381 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): 4.8742643 2.8866345 2.0531177 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 223.3452917277 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.689126811 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= 4.72D-02 4.19D-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= 9.86D-04 7.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208511 0.000593170 0.000023392 2 1 0.000024556 -0.000042805 0.000037046 3 6 0.000572461 -0.000220525 -0.000551841 4 1 -0.000012746 -0.000076209 -0.000123125 5 1 0.000151034 -0.000047611 -0.000062363 6 6 0.000046186 0.002517779 0.000533500 7 1 -0.000013064 0.000252537 0.000129439 8 1 -0.000011584 0.000319443 0.000013952 9 6 -0.000208511 -0.000593170 0.000023392 10 1 -0.000024556 0.000042805 0.000037046 11 6 -0.000046186 -0.002517779 0.000533500 12 1 0.000011584 -0.000319443 0.000013952 13 1 0.000013063 -0.000252537 0.000129439 14 6 -0.000572461 0.000220525 -0.000551841 15 1 -0.000151034 0.000047611 -0.000062363 16 1 0.000012746 0.000076209 -0.000123125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517779 RMS 0.000575170 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 = 0.021399353 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17030 # 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 -0.264682 1.522601 -0.000435 2 1 0 -1.247864 1.935912 0.147221 3 6 0 0.288968 0.724739 1.153192 4 1 0 1.370418 0.675045 1.094302 5 1 0 0.030407 1.204977 2.091463 6 6 0 0.345210 1.685703 -1.155055 7 1 0 -0.105690 2.230511 -1.962879 8 1 0 1.319400 1.275087 -1.342740 9 6 0 0.264682 -1.522601 -0.000435 10 1 0 1.247864 -1.935912 0.147221 11 6 0 -0.345210 -1.685703 -1.155055 12 1 0 -1.319400 -1.275087 -1.342740 13 1 0 0.105690 -2.230511 -1.962879 14 6 0 -0.288968 -0.724739 1.153192 15 1 0 -0.030407 -1.204977 2.091463 16 1 0 -1.370418 -0.675045 1.094302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200175 0.000000 4 H 2.142511 3.056493 1.084191 0.000000 5 H 2.136352 2.438918 1.085280 1.752366 0.000000 6 C 1.315948 2.072779 2.500924 2.670597 3.296980 7 H 2.092272 2.417410 3.483246 3.734264 4.184248 8 H 2.091020 3.040973 2.755785 2.510344 3.668810 9 C 3.090871 3.777686 2.526259 2.692721 3.445374 10 H 3.777686 4.606483 3.001754 2.780122 3.889404 11 C 3.410696 3.953076 3.397120 3.684579 4.363141 12 H 3.277388 3.540567 3.579921 4.120353 4.445947 13 H 4.251377 4.862480 4.298488 4.403197 5.314690 14 C 2.526259 3.001754 1.560449 2.171734 2.169368 15 H 3.445374 3.889404 2.169368 2.547768 2.410722 16 H 2.692721 2.780122 2.171734 3.055311 2.547768 6 7 8 9 10 6 C 0.000000 7 H 1.073642 0.000000 8 H 1.073721 1.824361 0.000000 9 C 3.410696 4.251377 3.277388 0.000000 10 H 3.953076 4.862480 3.540567 1.076696 0.000000 11 C 3.441375 4.005831 3.401828 1.315948 2.072779 12 H 3.401828 3.761234 3.669694 2.091020 3.040973 13 H 4.005831 4.466027 3.761234 2.092272 2.417410 14 C 3.397120 4.298488 3.579921 1.507968 2.200175 15 H 4.363141 5.314690 4.445947 2.136352 2.438918 16 H 3.684579 4.403197 4.120353 2.142511 3.056493 11 12 13 14 15 11 C 0.000000 12 H 1.073721 0.000000 13 H 1.073642 1.824361 0.000000 14 C 2.500924 2.755785 3.483246 0.000000 15 H 3.296980 3.668810 4.184248 1.085280 0.000000 16 H 2.670597 2.510344 3.734264 1.084191 1.752366 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): 4.9058610 2.8367950 2.0348869 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 222.9894653607 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.689506167 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= 4.70D-02 4.19D-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= 9.90D-04 7.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-08 3.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-10 2.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180203 0.000491152 -0.000043570 2 1 0.000026778 -0.000043920 0.000017069 3 6 0.000442756 -0.000169639 -0.000471072 4 1 -0.000016742 -0.000057064 -0.000099285 5 1 0.000117905 -0.000041531 -0.000057160 6 6 0.000075994 0.002125209 0.000513663 7 1 -0.000005428 0.000209409 0.000113383 8 1 -0.000014669 0.000278427 0.000026972 9 6 -0.000180203 -0.000491152 -0.000043570 10 1 -0.000026778 0.000043920 0.000017070 11 6 -0.000075994 -0.002125210 0.000513663 12 1 0.000014669 -0.000278427 0.000026972 13 1 0.000005428 -0.000209409 0.000113383 14 6 -0.000442756 0.000169639 -0.000471072 15 1 -0.000117905 0.000041531 -0.000057160 16 1 0.000016742 0.000057064 -0.000099285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125210 RMS 0.000486436 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 = 0.025015685 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48461 # 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 -0.263508 1.528165 0.000726 2 1 0 -1.250726 1.930712 0.151619 3 6 0 0.293905 0.722511 1.147029 4 1 0 1.374567 0.666296 1.079849 5 1 0 0.045551 1.202050 2.088487 6 6 0 0.347366 1.712770 -1.150069 7 1 0 -0.106959 2.264455 -1.951244 8 1 0 1.325904 1.313961 -1.341168 9 6 0 0.263508 -1.528165 0.000726 10 1 0 1.250726 -1.930712 0.151619 11 6 0 -0.347366 -1.712770 -1.150069 12 1 0 -1.325904 -1.313961 -1.341168 13 1 0 0.106959 -2.264455 -1.951244 14 6 0 -0.293905 -0.722511 1.147029 15 1 0 -0.045551 -1.202050 2.088487 16 1 0 -1.374567 -0.666296 1.079849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.507912 2.199200 0.000000 4 H 2.142571 3.058190 1.084206 0.000000 5 H 2.135559 2.441873 1.085348 1.752332 0.000000 6 C 1.315894 2.072629 2.502026 2.668854 3.292442 7 H 2.092084 2.416944 3.483903 3.733169 4.179879 8 H 2.091123 3.041023 2.757890 2.506623 3.662562 9 C 3.101436 3.778824 2.525960 2.686004 3.443882 10 H 3.778824 4.600855 2.990977 2.760688 3.875320 11 C 3.440207 3.973086 3.408589 3.687484 4.374792 12 H 3.317687 3.572389 3.600294 4.132224 4.469198 13 H 4.281518 4.885158 4.307691 4.402687 5.323519 14 C 2.525960 2.990977 1.560002 2.171887 2.169218 15 H 3.443882 3.875320 2.169218 2.554369 2.405825 16 H 2.686004 2.760688 2.171887 3.055083 2.554369 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 3.440207 4.281518 3.317687 0.000000 10 H 3.973086 4.885158 3.572389 1.076760 0.000000 11 C 3.495280 4.064234 3.463734 1.315894 2.072629 12 H 3.463734 3.829240 3.733371 2.091123 3.041023 13 H 4.064234 4.533959 3.829240 2.092084 2.416944 14 C 3.408589 4.307691 3.600294 1.507912 2.199200 15 H 4.374792 5.323519 4.469198 2.135559 2.441873 16 H 3.687484 4.402687 4.132224 2.142571 3.058190 11 12 13 14 15 11 C 0.000000 12 H 1.073827 0.000000 13 H 1.073615 1.824480 0.000000 14 C 2.502026 2.757890 3.483903 0.000000 15 H 3.292442 3.662562 4.179879 1.085348 0.000000 16 H 2.668854 2.506623 3.733169 1.084206 1.752332 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): 4.9390763 2.7877443 2.0168337 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 222.6396658267 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.689824374 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= 4.67D-02 4.19D-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= 9.96D-04 7.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.34D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152293 0.000398908 -0.000109704 2 1 0.000029832 -0.000045327 -0.000002404 3 6 0.000322696 -0.000122572 -0.000395234 4 1 -0.000017060 -0.000039959 -0.000076956 5 1 0.000086735 -0.000033961 -0.000049668 6 6 0.000106088 0.001772156 0.000496930 7 1 0.000001364 0.000171836 0.000097128 8 1 -0.000018593 0.000241701 0.000039905 9 6 -0.000152293 -0.000398908 -0.000109704 10 1 -0.000029832 0.000045327 -0.000002404 11 6 -0.000106088 -0.001772156 0.000496930 12 1 0.000018593 -0.000241701 0.000039905 13 1 -0.000001364 -0.000171836 0.000097128 14 6 -0.000322696 0.000122572 -0.000395234 15 1 -0.000086735 0.000033961 -0.000049668 16 1 0.000017060 0.000039959 -0.000076956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772156 RMS 0.000407721 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 = 0.029739340 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79889 # 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 -0.262600 1.533323 0.001257 2 1 0 -1.254358 1.924069 0.153845 3 6 0 0.298024 0.720598 1.140912 4 1 0 1.377940 0.659041 1.066555 5 1 0 0.058441 1.199270 2.085159 6 6 0 0.350483 1.739954 -1.144554 7 1 0 -0.106749 2.297905 -1.939676 8 1 0 1.333931 1.354042 -1.337487 9 6 0 0.262600 -1.533323 0.001257 10 1 0 1.254358 -1.924069 0.153845 11 6 0 -0.350483 -1.739954 -1.144554 12 1 0 -1.333931 -1.354042 -1.337487 13 1 0 0.106749 -2.297905 -1.939676 14 6 0 -0.298024 -0.720598 1.140912 15 1 0 -0.058441 -1.199270 2.085159 16 1 0 -1.377940 -0.659041 1.066555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198303 0.000000 4 H 2.142568 3.059793 1.084222 0.000000 5 H 2.134784 2.445148 1.085416 1.752278 0.000000 6 C 1.315846 2.072499 2.503038 2.667029 3.287655 7 H 2.091912 2.416524 3.484503 3.731970 4.175354 8 H 2.091241 3.041093 2.759858 2.502874 3.655862 9 C 3.111293 3.778625 2.525911 2.680541 3.442584 10 H 3.778625 4.593673 2.980460 2.742402 3.862051 11 C 3.469142 3.990977 3.420268 3.692103 4.386035 12 H 3.358103 3.602279 3.620755 4.145620 4.491392 13 H 4.310678 4.905151 4.317171 4.404188 5.332153 14 C 2.525911 2.980460 1.559589 2.172047 2.168999 15 H 3.442584 3.862051 2.168999 2.560090 2.401385 16 H 2.680541 2.742402 2.172047 3.054867 2.560090 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 3.469142 4.310678 3.358103 0.000000 10 H 3.990977 4.905151 3.602279 1.076825 0.000000 11 C 3.549805 4.122612 3.528071 1.315846 2.072499 12 H 3.528071 3.899400 3.801474 2.091241 3.041093 13 H 4.122612 4.600766 3.899400 2.091912 2.416524 14 C 3.420268 4.317171 3.620755 1.507858 2.198303 15 H 4.386035 5.332153 4.491392 2.134784 2.445148 16 H 3.692103 4.404188 4.145620 2.142568 3.059793 11 12 13 14 15 11 C 0.000000 12 H 1.073928 0.000000 13 H 1.073587 1.824574 0.000000 14 C 2.503038 2.759858 3.484503 0.000000 15 H 3.287655 3.655862 4.175354 1.085416 0.000000 16 H 2.667029 2.502874 3.731970 1.084222 1.752278 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): 4.9738061 2.7395980 1.9990291 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 222.2964286256 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 0.000035 Rot= 1.000000 0.000000 0.000000 -0.000119 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) = -231.690088805 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= 4.64D-02 4.19D-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= 1.00D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-08 3.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127163 0.000315572 -0.000175017 2 1 0.000035829 -0.000048065 -0.000021630 3 6 0.000217270 -0.000081590 -0.000324999 4 1 -0.000014313 -0.000025594 -0.000056742 5 1 0.000058777 -0.000025366 -0.000040376 6 6 0.000132744 0.001457157 0.000485017 7 1 0.000006509 0.000139693 0.000080569 8 1 -0.000025759 0.000210232 0.000053179 9 6 -0.000127163 -0.000315572 -0.000175017 10 1 -0.000035829 0.000048065 -0.000021630 11 6 -0.000132744 -0.001457157 0.000485017 12 1 0.000025759 -0.000210232 0.000053179 13 1 -0.000006509 -0.000139693 0.000080569 14 6 -0.000217270 0.000081590 -0.000324999 15 1 -0.000058777 0.000025366 -0.000040376 16 1 0.000014313 0.000025594 -0.000056742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457157 RMS 0.000339709 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 = 0.036963252 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11312 # 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 -0.262047 1.537847 0.000967 2 1 0 -1.259013 1.915426 0.153251 3 6 0 0.301134 0.719087 1.134960 4 1 0 1.380429 0.653630 1.054874 5 1 0 0.068465 1.196813 2.081493 6 6 0 0.354794 1.767137 -1.138453 7 1 0 -0.104714 2.330514 -1.928380 8 1 0 1.343886 1.395516 -1.331164 9 6 0 0.262047 -1.537847 0.000967 10 1 0 1.259013 -1.915426 0.153251 11 6 0 -0.354794 -1.767137 -1.138453 12 1 0 -1.343886 -1.395516 -1.331164 13 1 0 0.104714 -2.330514 -1.928380 14 6 0 -0.301134 -0.719087 1.134960 15 1 0 -0.068465 -1.196813 2.081493 16 1 0 -1.380429 -0.653630 1.054874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.507806 2.197507 0.000000 4 H 2.142496 3.061325 1.084240 0.000000 5 H 2.134041 2.448820 1.085487 1.752212 0.000000 6 C 1.315806 2.072405 2.503936 2.665053 3.282576 7 H 2.091758 2.416173 3.485033 3.730602 4.170653 8 H 2.091376 3.041197 2.761640 2.498981 3.648618 9 C 3.120027 3.776494 2.526107 2.676578 3.441573 10 H 3.776494 4.584308 2.970175 2.725383 3.849877 11 C 3.497113 4.005918 3.432194 3.698891 4.396840 12 H 3.398466 3.629466 3.641347 4.161018 4.512331 13 H 4.338330 4.921477 4.326973 4.408215 5.340639 14 C 2.526107 2.970175 1.559189 2.172192 2.168687 15 H 3.441573 3.849877 2.168687 2.564640 2.397540 16 H 2.676578 2.725383 2.172192 3.054712 2.564640 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 3.497113 4.338330 3.398466 0.000000 10 H 4.005918 4.921477 3.629466 1.076893 0.000000 11 C 3.604803 4.180582 3.595139 1.315806 2.072405 12 H 3.595139 3.971840 3.874788 2.091376 3.041197 13 H 4.180582 4.665730 3.971840 2.091758 2.416173 14 C 3.432194 4.326973 3.641347 1.507806 2.197507 15 H 4.396840 5.340639 4.512331 2.134041 2.448820 16 H 3.698891 4.408215 4.161018 2.142496 3.061325 11 12 13 14 15 11 C 0.000000 12 H 1.074031 0.000000 13 H 1.073557 1.824645 0.000000 14 C 2.503936 2.761640 3.485033 0.000000 15 H 3.282576 3.648618 4.170653 1.085487 0.000000 16 H 2.665053 2.498981 3.730602 1.084240 1.752212 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): 5.0097876 2.6926867 1.9816405 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 221.9624142835 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.690307365 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= 4.61D-02 4.20D-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= 1.01D-03 7.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 5.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-08 3.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.22D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106667 0.000243231 -0.000239112 2 1 0.000047737 -0.000052725 -0.000040839 3 6 0.000129367 -0.000048112 -0.000261278 4 1 -0.000009706 -0.000014237 -0.000039109 5 1 0.000034909 -0.000016557 -0.000030155 6 6 0.000153300 0.001180356 0.000479350 7 1 0.000009814 0.000113023 0.000063895 8 1 -0.000039369 0.000184878 0.000067249 9 6 -0.000106667 -0.000243231 -0.000239112 10 1 -0.000047737 0.000052725 -0.000040839 11 6 -0.000153300 -0.001180356 0.000479350 12 1 0.000039369 -0.000184878 0.000067249 13 1 -0.000009814 -0.000113023 0.000063895 14 6 -0.000129367 0.000048112 -0.000261278 15 1 -0.000034909 0.000016557 -0.000030155 16 1 0.000009706 0.000014237 -0.000039109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180356 RMS 0.000283557 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 = 0.049333840 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42726 # 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 -0.261918 1.541467 -0.000333 2 1 0 -1.264880 1.904194 0.149181 3 6 0 0.303062 0.718055 1.129324 4 1 0 1.381947 0.650372 1.045298 5 1 0 0.075037 1.194877 2.077531 6 6 0 0.360476 1.794082 -1.131737 7 1 0 -0.100588 2.361776 -1.917615 8 1 0 1.356070 1.438434 -1.321695 9 6 0 0.261918 -1.541467 -0.000333 10 1 0 1.264880 -1.904194 0.149181 11 6 0 -0.360476 -1.794082 -1.131737 12 1 0 -1.356070 -1.438434 -1.321695 13 1 0 0.100588 -2.361776 -1.917615 14 6 0 -0.303062 -0.718055 1.129324 15 1 0 -0.075037 -1.194877 2.077531 16 1 0 -1.381947 -0.650372 1.045298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196826 0.000000 4 H 2.142355 3.062807 1.084267 0.000000 5 H 2.133350 2.452966 1.085565 1.752143 0.000000 6 C 1.315776 2.072356 2.504701 2.662885 3.277182 7 H 2.091627 2.415906 3.485482 3.729030 4.165776 8 H 2.091530 3.041346 2.763198 2.494868 3.640756 9 C 3.127121 3.771743 2.526511 2.674316 3.440933 10 H 3.771743 4.572036 2.960062 2.709712 3.839076 11 C 3.523588 4.016957 3.444345 3.708217 4.407147 12 H 3.438455 3.653075 3.662056 4.178815 4.531791 13 H 4.363792 4.933016 4.337071 4.415174 5.348983 14 C 2.526511 2.960062 1.558781 2.172304 2.168263 15 H 3.440933 3.839076 2.168263 2.567732 2.394461 16 H 2.674316 2.709712 2.172304 3.054675 2.567732 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 3.523588 4.363792 3.438455 0.000000 10 H 4.016957 4.933016 3.653075 1.076967 0.000000 11 C 3.659875 4.237487 3.664938 1.315776 2.072356 12 H 3.664938 4.046350 3.953741 2.091530 3.041346 13 H 4.237487 4.727833 4.046350 2.091627 2.415906 14 C 3.444345 4.337071 3.662056 1.507758 2.196826 15 H 4.407147 5.348983 4.531791 2.133350 2.452966 16 H 3.708217 4.415174 4.178815 2.142355 3.062807 11 12 13 14 15 11 C 0.000000 12 H 1.074140 0.000000 13 H 1.073527 1.824701 0.000000 14 C 2.504701 2.763198 3.485482 0.000000 15 H 3.277182 3.640756 4.165776 1.085565 0.000000 16 H 2.662885 2.494868 3.729030 1.084267 1.752143 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): 5.0465771 2.6475463 1.9649189 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 221.6421984694 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.690488394 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= 4.57D-02 4.20D-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= 1.03D-03 7.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-08 3.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091595 0.000185351 -0.000300292 2 1 0.000068652 -0.000059455 -0.000059906 3 6 0.000060092 -0.000022575 -0.000204951 4 1 -0.000005168 -0.000005701 -0.000024435 5 1 0.000015749 -0.000008703 -0.000020458 6 6 0.000166563 0.000942879 0.000480007 7 1 0.000011850 0.000091673 0.000047795 8 1 -0.000062627 0.000166148 0.000082240 9 6 -0.000091595 -0.000185351 -0.000300292 10 1 -0.000068652 0.000059455 -0.000059906 11 6 -0.000166563 -0.000942879 0.000480007 12 1 0.000062627 -0.000166148 0.000082240 13 1 -0.000011850 -0.000091673 0.000047795 14 6 -0.000060092 0.000022575 -0.000204951 15 1 -0.000015749 0.000008703 -0.000020458 16 1 0.000005168 0.000005701 -0.000024435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942879 RMS 0.000240535 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 = 0.070629941 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74132 # 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 -0.262231 1.543942 -0.002780 2 1 0 -1.271971 1.889974 0.141162 3 6 0 0.303703 0.717548 1.124158 4 1 0 1.382451 0.649446 1.038247 5 1 0 0.077747 1.193627 2.073334 6 6 0 0.367571 1.820455 -1.124430 7 1 0 -0.094274 2.391134 -1.907644 8 1 0 1.370514 1.482594 -1.308764 9 6 0 0.262231 -1.543942 -0.002780 10 1 0 1.271971 -1.889974 0.141162 11 6 0 -0.367571 -1.820455 -1.124430 12 1 0 -1.370514 -1.482594 -1.308764 13 1 0 0.094274 -2.391134 -1.907644 14 6 0 -0.303703 -0.717548 1.124158 15 1 0 -0.077747 -1.193627 2.073334 16 1 0 -1.382451 -0.649446 1.038247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.507713 2.196273 0.000000 4 H 2.142158 3.064250 1.084304 0.000000 5 H 2.132734 2.457626 1.085653 1.752082 0.000000 6 C 1.315753 2.072354 2.505321 2.660530 3.271484 7 H 2.091519 2.415727 3.485843 3.727260 4.160745 8 H 2.091701 3.041541 2.764506 2.490530 3.632263 9 C 3.132107 3.763811 2.527063 2.673871 3.440723 10 H 3.763811 4.556276 2.950084 2.695482 3.829890 11 C 3.548008 4.023300 3.456619 3.720237 4.416865 12 H 3.477616 3.672358 3.682763 4.199152 4.549529 13 H 4.386391 4.938838 4.347366 4.425247 5.357143 14 C 2.527063 2.950084 1.558346 2.172366 2.167725 15 H 3.440723 3.829890 2.167725 2.569145 2.392314 16 H 2.673871 2.695482 2.172366 3.054801 2.569145 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 3.548008 4.386391 3.477616 0.000000 10 H 4.023300 4.938838 3.672358 1.077048 0.000000 11 C 3.714385 4.292505 3.736984 1.315753 2.072354 12 H 3.736984 4.122283 4.038016 2.091701 3.041541 13 H 4.292505 4.785984 4.122283 2.091519 2.415727 14 C 3.456619 4.347366 3.682763 1.507713 2.196273 15 H 4.416865 5.357143 4.549529 2.132734 2.457626 16 H 3.720237 4.425247 4.199152 2.142158 3.064250 11 12 13 14 15 11 C 0.000000 12 H 1.074255 0.000000 13 H 1.073499 1.824748 0.000000 14 C 2.505321 2.764506 3.485843 0.000000 15 H 3.271484 3.632263 4.160745 1.085653 0.000000 16 H 2.660530 2.490530 3.727260 1.084304 1.752082 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): 5.0836173 2.6048102 1.9491406 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 221.3412643584 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.690640239 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= 4.54D-02 4.21D-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= 1.04D-03 7.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-08 3.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.25D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081513 0.000144228 -0.000354620 2 1 0.000099770 -0.000067789 -0.000077917 3 6 0.000009145 -0.000004365 -0.000156595 4 1 -0.000003072 0.000000577 -0.000012993 5 1 0.000001678 -0.000003185 -0.000013265 6 6 0.000172894 0.000745935 0.000484502 7 1 0.000013729 0.000074901 0.000033501 8 1 -0.000096561 0.000153700 0.000097388 9 6 -0.000081513 -0.000144228 -0.000354620 10 1 -0.000099770 0.000067789 -0.000077917 11 6 -0.000172893 -0.000745935 0.000484502 12 1 0.000096561 -0.000153700 0.000097388 13 1 -0.000013729 -0.000074901 0.000033501 14 6 -0.000009145 0.000004365 -0.000156595 15 1 -0.000001678 0.000003185 -0.000013265 16 1 0.000003073 -0.000000577 -0.000012993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745935 RMS 0.000211071 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 = 0.103619907 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05534 # 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 -0.262922 1.545159 -0.006397 2 1 0 -1.280048 1.872732 0.129110 3 6 0 0.303082 0.717555 1.119568 4 1 0 1.381984 0.650797 1.033901 5 1 0 0.076563 1.193138 2.068973 6 6 0 0.375928 1.845930 -1.116610 7 1 0 -0.085918 2.418182 -1.898640 8 1 0 1.386878 1.527567 -1.292397 9 6 0 0.262922 -1.545159 -0.006397 10 1 0 1.280048 -1.872732 0.129110 11 6 0 -0.375928 -1.845930 -1.116610 12 1 0 -1.386878 -1.527567 -1.292397 13 1 0 0.085918 -2.418182 -1.898640 14 6 0 -0.303082 -0.717555 1.119568 15 1 0 -0.076563 -1.193138 2.068973 16 1 0 -1.381984 -0.650797 1.033901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.507676 2.195847 0.000000 4 H 2.141919 3.065646 1.084354 0.000000 5 H 2.132212 2.462785 1.085752 1.752036 0.000000 6 C 1.315737 2.072388 2.505799 2.658042 3.265531 7 H 2.091431 2.415623 3.486120 3.725343 4.155609 8 H 2.091876 3.041762 2.765557 2.486043 3.623199 9 C 3.134736 3.752479 2.527704 2.675208 3.440953 10 H 3.752479 4.536805 2.940248 2.682766 3.822434 11 C 3.569989 4.024637 3.468862 3.734781 4.425903 12 H 3.515496 3.687022 3.703257 4.221792 4.565380 13 H 4.405717 4.938581 4.357705 4.438267 5.365041 14 C 2.527704 2.940248 1.557876 2.172366 2.167083 15 H 3.440953 3.822434 2.167083 2.568818 2.391183 16 H 2.675208 2.682766 2.172366 3.055105 2.568818 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 3.569989 4.405717 3.515496 0.000000 10 H 4.024637 4.938581 3.687022 1.077132 0.000000 11 C 3.767641 4.344920 3.810363 1.315737 2.072388 12 H 3.810363 4.198686 4.126447 2.091876 3.041762 13 H 4.344920 4.839416 4.198686 2.091431 2.415623 14 C 3.468862 4.357705 3.703257 1.507676 2.195847 15 H 4.425903 5.365041 4.565380 2.132212 2.462785 16 H 3.734781 4.438267 4.221792 2.141919 3.065646 11 12 13 14 15 11 C 0.000000 12 H 1.074373 0.000000 13 H 1.073474 1.824789 0.000000 14 C 2.505799 2.765557 3.486120 0.000000 15 H 3.265531 3.623199 4.155609 1.085752 0.000000 16 H 2.658042 2.486043 3.725343 1.084354 1.752036 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): 5.1204385 2.5649795 1.9345048 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 221.0641196226 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.chk" B after Tr= 0.000000 0.000000 0.000188 Rot= 1.000000 0.000000 0.000000 -0.000238 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) = -231.690770507 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= 4.50D-02 4.23D-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= 1.06D-03 7.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075244 0.000119018 -0.000397127 2 1 0.000138382 -0.000076339 -0.000093159 3 6 -0.000025207 0.000007939 -0.000116460 4 1 -0.000005033 0.000005270 -0.000004790 5 1 -0.000007394 -0.000000893 -0.000010144 6 6 0.000173636 0.000589344 0.000488453 7 1 0.000016430 0.000061581 0.000022344 8 1 -0.000138036 0.000145881 0.000110882 9 6 -0.000075244 -0.000119018 -0.000397127 10 1 -0.000138382 0.000076339 -0.000093159 11 6 -0.000173636 -0.000589345 0.000488453 12 1 0.000138036 -0.000145881 0.000110882 13 1 -0.000016430 -0.000061581 0.000022344 14 6 0.000025207 -0.000007939 -0.000116460 15 1 0.000007394 0.000000893 -0.000010144 16 1 0.000005033 -0.000005270 -0.000004790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589345 RMS 0.000193535 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 = 0.146781948 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36939 # 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 -0.263861 1.545172 -0.011080 2 1 0 -1.288675 1.852816 0.113384 3 6 0 0.301362 0.718005 1.115561 4 1 0 1.380670 0.654116 1.032097 5 1 0 0.071894 1.193357 2.064498 6 6 0 0.385242 1.870329 -1.108379 7 1 0 -0.075888 2.442843 -1.890612 8 1 0 1.404530 1.572871 -1.272960 9 6 0 0.263861 -1.545172 -0.011080 10 1 0 1.288675 -1.852816 0.113384 11 6 0 -0.385242 -1.870329 -1.108379 12 1 0 -1.404530 -1.572871 -1.272960 13 1 0 0.075888 -2.442843 -1.890612 14 6 0 -0.301362 -0.718005 1.115561 15 1 0 -0.071894 -1.193357 2.064498 16 1 0 -1.380670 -0.654116 1.032097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.507648 2.195534 0.000000 4 H 2.141654 3.066972 1.084414 0.000000 5 H 2.131790 2.468375 1.085861 1.752007 0.000000 6 C 1.315723 2.072440 2.506151 2.655502 3.259390 7 H 2.091360 2.415571 3.486324 3.723350 4.150415 8 H 2.092041 3.041985 2.766371 2.481525 3.613665 9 C 3.135079 3.737938 2.528379 2.678124 3.441572 10 H 3.737938 4.513806 2.930575 2.671554 3.816618 11 C 3.589491 4.021282 3.480921 3.751387 4.434218 12 H 3.551853 3.697391 3.723333 4.246186 4.579352 13 H 4.421802 4.932618 4.367938 4.453744 5.372603 14 C 2.528379 2.930575 1.557371 2.172306 2.166358 15 H 3.441572 3.816618 2.166358 2.566895 2.391041 16 H 2.678124 2.671554 2.172306 3.055563 2.566895 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 3.589491 4.421802 3.551853 0.000000 10 H 4.021282 4.932618 3.697391 1.077210 0.000000 11 C 3.819184 4.394434 3.884069 1.315723 2.072440 12 H 3.884069 4.274663 4.217405 2.092041 3.041985 13 H 4.394434 4.888044 4.274663 2.091360 2.415571 14 C 3.480921 4.367938 3.723333 1.507648 2.195534 15 H 4.434218 5.372603 4.579352 2.131790 2.468375 16 H 3.751387 4.453744 4.246186 2.141654 3.066972 11 12 13 14 15 11 C 0.000000 12 H 1.074484 0.000000 13 H 1.073453 1.824824 0.000000 14 C 2.506151 2.766371 3.486324 0.000000 15 H 3.259390 3.613665 4.150415 1.085861 0.000000 16 H 2.655502 2.481525 3.723350 1.084414 1.752007 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): 5.1568907 2.5281950 1.9210423 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 220.8124399692 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.690885324 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= 4.46D-02 4.25D-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= 1.08D-03 7.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-08 3.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.24D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071795 0.000106072 -0.000424979 2 1 0.000178557 -0.000083175 -0.000104003 3 6 -0.000046072 0.000015963 -0.000084586 4 1 -0.000010635 0.000008833 0.000000551 5 1 -0.000012245 -0.000001529 -0.000011057 6 6 0.000170128 0.000469984 0.000488396 7 1 0.000020071 0.000050804 0.000014909 8 1 -0.000180682 0.000140160 0.000120769 9 6 -0.000071795 -0.000106072 -0.000424979 10 1 -0.000178557 0.000083175 -0.000104003 11 6 -0.000170128 -0.000469984 0.000488396 12 1 0.000180682 -0.000140160 0.000120769 13 1 -0.000020071 -0.000050804 0.000014909 14 6 0.000046072 -0.000015963 -0.000084586 15 1 0.000012245 0.000001529 -0.000011057 16 1 0.000010635 -0.000008833 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488396 RMS 0.000184286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.193956760 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68352 # 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 -0.264885 1.544171 -0.016644 2 1 0 -1.297356 1.830782 0.094611 3 6 0 0.298790 0.718791 1.112056 4 1 0 1.378684 0.658947 1.032416 5 1 0 0.064438 1.194145 2.059927 6 6 0 0.395159 1.893678 -1.099825 7 1 0 -0.064637 2.465377 -1.883414 8 1 0 1.422761 1.618164 -1.250997 9 6 0 0.264885 -1.544171 -0.016644 10 1 0 1.297356 -1.830782 0.094611 11 6 0 -0.395159 -1.893678 -1.099825 12 1 0 -1.422761 -1.618164 -1.250997 13 1 0 0.064637 -2.465377 -1.883414 14 6 0 -0.298790 -0.718791 1.112056 15 1 0 -0.064438 -1.194145 2.059927 16 1 0 -1.378684 -0.658947 1.032416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.507629 2.195313 0.000000 4 H 2.141370 3.068202 1.084479 0.000000 5 H 2.131459 2.474319 1.085975 1.751987 0.000000 6 C 1.315710 2.072496 2.506405 2.652985 3.253114 7 H 2.091303 2.415551 3.486472 3.721348 4.145193 8 H 2.092187 3.042187 2.766984 2.477097 3.603755 9 C 3.133450 3.720656 2.529053 2.682313 3.442485 10 H 3.720656 4.487714 2.921070 2.661737 3.812183 11 C 3.606807 4.014005 3.492703 3.769464 4.441836 12 H 3.586734 3.704270 3.742875 4.271686 4.591629 13 H 4.435075 4.921848 4.377967 4.471038 5.379781 14 C 2.529053 2.921070 1.556837 2.172193 2.165575 15 H 3.442485 3.812183 2.165575 2.563656 2.391765 16 H 2.682313 2.661737 2.172193 3.056129 2.563656 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 3.606807 4.435075 3.586734 0.000000 10 H 4.014005 4.921848 3.704270 1.077274 0.000000 11 C 3.868936 4.441240 3.957362 1.315710 2.072496 12 H 3.957362 4.349685 4.309386 2.092187 3.042187 13 H 4.441240 4.932448 4.349685 2.091303 2.415551 14 C 3.492703 4.377967 3.742875 1.507629 2.195313 15 H 4.441836 5.379781 4.591629 2.131459 2.474319 16 H 3.769464 4.471038 4.271686 2.141370 3.068202 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073436 1.824849 0.000000 14 C 2.506405 2.766984 3.486472 0.000000 15 H 3.253114 3.603755 4.145193 1.085975 0.000000 16 H 2.652985 2.477097 3.721348 1.084479 1.751987 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): 5.1932047 2.4942083 1.9086143 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 220.5846963081 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.690989050 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= 4.42D-02 4.27D-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= 1.10D-03 8.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 4.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-08 3.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000070711 0.000101127 -0.000439383 2 1 0.000214783 -0.000086876 -0.000109937 3 6 -0.000057216 0.000020994 -0.000060581 4 1 -0.000017875 0.000011428 0.000003688 5 1 -0.000014122 -0.000003856 -0.000014461 6 6 0.000163250 0.000381523 0.000483815 7 1 0.000023992 0.000042151 0.000010704 8 1 -0.000218786 0.000134362 0.000126154 9 6 -0.000070711 -0.000101127 -0.000439383 10 1 -0.000214783 0.000086876 -0.000109937 11 6 -0.000163250 -0.000381523 0.000483815 12 1 0.000218786 -0.000134362 0.000126154 13 1 -0.000023992 -0.000042151 0.000010704 14 6 0.000057216 -0.000020994 -0.000060581 15 1 0.000014122 0.000003856 -0.000014461 16 1 0.000017875 -0.000011428 0.000003688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483815 RMS 0.000179456 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 = 0.238520882 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99774 # 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 -0.265847 1.542389 -0.022897 2 1 0 -1.305664 1.807197 0.073452 3 6 0 0.295620 0.719802 1.108928 4 1 0 1.376200 0.664832 1.034353 5 1 0 0.054938 1.195338 2.055250 6 6 0 0.405369 1.916142 -1.091001 7 1 0 -0.052582 2.486222 -1.876827 8 1 0 1.440965 1.663287 -1.227041 9 6 0 0.265847 -1.542389 -0.022897 10 1 0 1.305664 -1.807197 0.073452 11 6 0 -0.405369 -1.916142 -1.091001 12 1 0 -1.440965 -1.663287 -1.227041 13 1 0 0.052582 -2.486222 -1.876827 14 6 0 -0.295620 -0.719802 1.108928 15 1 0 -0.054938 -1.195338 2.055250 16 1 0 -1.376200 -0.664832 1.034353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.507621 2.195164 0.000000 4 H 2.141075 3.069320 1.084544 0.000000 5 H 2.131207 2.480550 1.086088 1.751971 0.000000 6 C 1.315700 2.072548 2.506583 2.650551 3.246730 7 H 2.091257 2.415550 3.486576 3.719388 4.139948 8 H 2.092316 3.042362 2.767441 2.472855 3.593534 9 C 3.130264 3.701170 2.529708 2.687468 3.443592 10 H 3.701170 4.459022 2.911721 2.653155 3.808812 11 C 3.622396 4.003715 3.504179 3.788475 4.448829 12 H 3.620391 3.708618 3.761861 4.297728 4.602488 13 H 4.446140 4.907328 4.387754 4.489551 5.386568 14 C 2.529708 2.911721 1.556286 2.172039 2.164758 15 H 3.443592 3.808812 2.164758 2.559417 2.393199 16 H 2.687468 2.653155 2.172039 3.056748 2.559417 6 7 8 9 10 6 C 0.000000 7 H 1.073421 0.000000 8 H 1.074664 1.824864 0.000000 9 C 3.622396 4.446140 3.620391 0.000000 10 H 4.003715 4.907328 3.708618 1.077324 0.000000 11 C 3.917103 4.485843 4.029860 1.315700 2.072548 12 H 4.029860 4.423602 4.401321 2.092316 3.042362 13 H 4.485843 4.973556 4.423602 2.091257 2.415550 14 C 3.504179 4.387754 3.761861 1.507621 2.195164 15 H 4.448829 5.386568 4.602488 2.131207 2.480550 16 H 3.788475 4.489551 4.297728 2.141075 3.069320 11 12 13 14 15 11 C 0.000000 12 H 1.074664 0.000000 13 H 1.073421 1.824864 0.000000 14 C 2.506583 2.767441 3.486576 0.000000 15 H 3.246730 3.593534 4.139948 1.086088 0.000000 16 H 2.650551 2.472855 3.719388 1.084544 1.751971 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): 5.2298548 2.4625498 1.8969912 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 220.3773611355 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.691084488 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= 4.43D-02 4.29D-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= 1.12D-03 8.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 4.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 7.50D-09. 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 0.000071741 0.000100974 -0.000444051 2 1 0.000244524 -0.000087108 -0.000111576 3 6 -0.000062035 0.000023910 -0.000043355 4 1 -0.000024805 0.000013120 0.000005317 5 1 -0.000014218 -0.000006628 -0.000018607 6 6 0.000153602 0.000315988 0.000476188 7 1 0.000027463 0.000035403 0.000008691 8 1 -0.000249855 0.000127385 0.000127392 9 6 -0.000071741 -0.000100974 -0.000444051 10 1 -0.000244524 0.000087108 -0.000111576 11 6 -0.000153602 -0.000315988 0.000476188 12 1 0.000249855 -0.000127385 0.000127392 13 1 -0.000027463 -0.000035403 0.000008691 14 6 0.000062035 -0.000023910 -0.000043355 15 1 0.000014218 0.000006627 -0.000018607 16 1 0.000024805 -0.000013120 0.000005317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476188 RMS 0.000176449 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 = 0.277167293 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31202 # 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 -0.266631 1.540043 -0.029678 2 1 0 -1.313282 1.782532 0.050463 3 6 0 0.292062 0.720951 1.106050 4 1 0 1.373362 0.671393 1.037456 5 1 0 0.044022 1.196791 2.050445 6 6 0 0.415644 1.937930 -1.081934 7 1 0 -0.040037 2.505833 -1.870631 8 1 0 1.458704 1.708204 -1.201519 9 6 0 0.266631 -1.540043 -0.029678 10 1 0 1.313282 -1.782532 0.050463 11 6 0 -0.415644 -1.937930 -1.081934 12 1 0 -1.458704 -1.708204 -1.201519 13 1 0 0.040037 -2.505833 -1.870631 14 6 0 -0.292062 -0.720951 1.106050 15 1 0 -0.044022 -1.196791 2.050445 16 1 0 -1.373362 -0.671393 1.037456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507623 2.195073 0.000000 4 H 2.140772 3.070316 1.084607 0.000000 5 H 2.131018 2.487025 1.086199 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 2.648236 3.240244 7 H 2.091220 2.415558 3.486649 3.717504 4.134669 8 H 2.092432 3.042514 2.767779 2.468860 3.583034 9 C 3.125908 3.679953 2.530340 2.693339 3.444812 10 H 3.679953 4.428151 2.902513 2.645659 3.806220 11 C 3.636722 3.991230 3.515362 3.808007 4.455285 12 H 3.653130 3.711313 3.780324 4.323897 4.612207 13 H 4.455588 4.890005 4.397304 4.508823 5.392984 14 C 2.530340 2.902513 1.555725 2.171857 2.163924 15 H 3.444812 3.806220 2.163924 2.554454 2.395202 16 H 2.693339 2.645659 2.171857 3.057378 2.554454 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 3.636722 4.455588 3.653130 0.000000 10 H 3.991230 4.890005 3.711313 1.077358 0.000000 11 C 3.964005 4.528814 4.101436 1.315696 2.072597 12 H 4.101436 4.496491 4.492562 2.092432 3.042514 13 H 4.528814 5.012305 4.496491 2.091220 2.415558 14 C 3.515362 4.397304 3.780324 1.507623 2.195073 15 H 4.455285 5.392984 4.612207 2.131018 2.487025 16 H 3.808007 4.508823 4.323897 2.140772 3.070316 11 12 13 14 15 11 C 0.000000 12 H 1.074732 0.000000 13 H 1.073407 1.824869 0.000000 14 C 2.506708 2.767779 3.486649 0.000000 15 H 3.240244 3.583034 4.134669 1.086199 0.000000 16 H 2.648236 2.468860 3.717504 1.084607 1.751951 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): 5.2673757 2.4327220 1.8859374 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 220.1864559092 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.691173289 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= 4.46D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 4.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 3.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-10 2.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.42D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000074514 0.000103726 -0.000442614 2 1 0.000267851 -0.000084313 -0.000109962 3 6 -0.000062960 0.000025317 -0.000031334 4 1 -0.000030448 0.000014026 0.000005981 5 1 -0.000013348 -0.000009131 -0.000022419 6 6 0.000141663 0.000265734 0.000467025 7 1 0.000030108 0.000030252 0.000007922 8 1 -0.000274119 0.000118981 0.000125402 9 6 -0.000074514 -0.000103727 -0.000442614 10 1 -0.000267851 0.000084313 -0.000109962 11 6 -0.000141663 -0.000265734 0.000467025 12 1 0.000274119 -0.000118981 0.000125402 13 1 -0.000030108 -0.000030252 0.000007921 14 6 0.000062960 -0.000025317 -0.000031334 15 1 0.000013348 0.000009131 -0.000022419 16 1 0.000030448 -0.000014026 0.000005981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467025 RMS 0.000173970 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 = 0.309964386 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62634 # 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 -0.267157 1.537304 -0.036867 2 1 0 -1.319992 1.757141 0.026055 3 6 0 0.288269 0.722173 1.103322 4 1 0 1.370276 0.678355 1.041376 5 1 0 0.032161 1.198398 2.045488 6 6 0 0.425833 1.959230 -1.072631 7 1 0 -0.027216 2.524588 -1.864647 8 1 0 1.475681 1.752926 -1.174735 9 6 0 0.267157 -1.537304 -0.036867 10 1 0 1.319992 -1.757141 0.026055 11 6 0 -0.425833 -1.959230 -1.072631 12 1 0 -1.475681 -1.752926 -1.174735 13 1 0 0.027216 -2.524588 -1.864647 14 6 0 -0.288269 -0.722173 1.103322 15 1 0 -0.032161 -1.198398 2.045488 16 1 0 -1.370276 -0.678355 1.041376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507636 2.195032 0.000000 4 H 2.140465 3.071189 1.084664 0.000000 5 H 2.130880 2.493716 1.086305 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 2.646061 3.233652 7 H 2.091191 2.415574 3.486699 3.715714 4.129341 8 H 2.092539 3.042648 2.768021 2.465149 3.572266 9 C 3.120690 3.657373 2.530951 2.699745 3.446084 10 H 3.657373 4.395419 2.893434 2.639137 3.804186 11 C 3.650169 3.977191 3.526278 3.827778 4.461282 12 H 3.685225 3.713046 3.798313 4.349913 4.621011 13 H 4.463900 4.870619 4.406637 4.528534 5.399056 14 C 2.530951 2.893434 1.555164 2.171656 2.163088 15 H 3.446084 3.804186 2.163088 2.548975 2.397660 16 H 2.699745 2.639137 2.171656 3.057988 2.548975 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 3.650169 4.463900 3.685225 0.000000 10 H 3.977191 4.870619 3.713046 1.077381 0.000000 11 C 4.009946 4.570646 4.172084 1.315699 2.072645 12 H 4.172084 4.568495 4.582743 2.092539 3.042648 13 H 4.570646 5.049469 4.568495 2.091191 2.415574 14 C 3.526278 4.406637 3.798313 1.507636 2.195032 15 H 4.461282 5.399056 4.621011 2.130880 2.493716 16 H 3.827778 4.528534 4.349913 2.140465 3.071189 11 12 13 14 15 11 C 0.000000 12 H 1.074787 0.000000 13 H 1.073393 1.824867 0.000000 14 C 2.506791 2.768021 3.486699 0.000000 15 H 3.233652 3.572266 4.129341 1.086305 0.000000 16 H 2.646061 2.465149 3.715714 1.084664 1.751925 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): 5.3062492 2.4043082 1.8752567 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 220.0085008918 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.691256299 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= 4.48D-02 4.33D-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= 1.16D-03 8.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 4.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 3.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.50D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078528 0.000108429 -0.000437399 2 1 0.000285961 -0.000079154 -0.000106001 3 6 -0.000061443 0.000025640 -0.000022922 4 1 -0.000034636 0.000014299 0.000006034 5 1 -0.000011953 -0.000011137 -0.000025499 6 6 0.000127753 0.000224520 0.000456970 7 1 0.000031870 0.000026282 0.000007772 8 1 -0.000292941 0.000109251 0.000121045 9 6 -0.000078528 -0.000108429 -0.000437399 10 1 -0.000285961 0.000079154 -0.000106001 11 6 -0.000127753 -0.000224520 0.000456970 12 1 0.000292941 -0.000109251 0.000121045 13 1 -0.000031870 -0.000026282 0.000007772 14 6 0.000061443 -0.000025640 -0.000022922 15 1 0.000011953 0.000011137 -0.000025499 16 1 0.000034637 -0.000014299 0.000006034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456970 RMS 0.000171459 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 = 0.338721622 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94066 # 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 -0.267371 1.534300 -0.044381 2 1 0 -1.325651 1.731283 0.000520 3 6 0 0.284349 0.723427 1.100665 4 1 0 1.367019 0.685527 1.045859 5 1 0 0.019683 1.200084 2.040361 6 6 0 0.435834 1.980187 -1.063095 7 1 0 -0.014262 2.542774 -1.858742 8 1 0 1.491704 1.797473 -1.146900 9 6 0 0.267371 -1.534300 -0.044381 10 1 0 1.325651 -1.731283 0.000520 11 6 0 -0.435834 -1.980187 -1.063095 12 1 0 -1.491704 -1.797473 -1.146900 13 1 0 0.014262 -2.542774 -1.858742 14 6 0 -0.284349 -0.723427 1.100665 15 1 0 -0.019683 -1.200084 2.040361 16 1 0 -1.367019 -0.685527 1.045859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.507661 2.195039 0.000000 4 H 2.140156 3.071939 1.084718 0.000000 5 H 2.130786 2.500609 1.086407 1.751889 0.000000 6 C 1.315709 2.072694 2.506840 2.644038 3.226945 7 H 2.091169 2.415598 3.486729 3.714029 4.123950 8 H 2.092642 3.042769 2.768182 2.461740 3.561229 9 C 3.114844 3.633699 2.531550 2.706563 3.447369 10 H 3.633699 4.361051 2.884480 2.633518 3.802554 11 C 3.663028 3.962077 3.536954 3.847596 4.466884 12 H 3.716887 3.714332 3.815868 4.375589 4.629068 13 H 4.471437 4.849720 4.415778 4.548471 5.404814 14 C 2.531550 2.884480 1.554607 2.171444 2.162258 15 H 3.447369 3.802554 2.162258 2.543129 2.400492 16 H 2.706563 2.633518 2.171444 3.058554 2.543129 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 3.663028 4.471437 3.716887 0.000000 10 H 3.962077 4.849720 3.714332 1.077393 0.000000 11 C 4.055165 4.611718 4.241832 1.315709 2.072694 12 H 4.241832 4.639751 4.671654 2.092642 3.042769 13 H 4.611718 5.085627 4.639751 2.091169 2.415598 14 C 3.536954 4.415778 3.815868 1.507661 2.195039 15 H 4.466884 5.404814 4.629068 2.130786 2.500609 16 H 3.847596 4.548471 4.375589 2.140156 3.071939 11 12 13 14 15 11 C 0.000000 12 H 1.074834 0.000000 13 H 1.073380 1.824862 0.000000 14 C 2.506840 2.768182 3.486729 0.000000 15 H 3.226945 3.561229 4.123950 1.086407 0.000000 16 H 2.644038 2.461740 3.714029 1.084718 1.751889 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): 5.3468698 2.3769951 1.8648020 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 219.8407823240 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.691333778 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= 4.51D-02 4.35D-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= 1.18D-03 8.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 4.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-10 2.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.57D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000083251 0.000114666 -0.000429465 2 1 0.000300120 -0.000072180 -0.000100281 3 6 -0.000058215 0.000025155 -0.000016801 4 1 -0.000037555 0.000014076 0.000005679 5 1 -0.000010219 -0.000012658 -0.000027806 6 6 0.000111988 0.000187657 0.000445886 7 1 0.000032824 0.000023077 0.000007890 8 1 -0.000307727 0.000098317 0.000114898 9 6 -0.000083251 -0.000114666 -0.000429465 10 1 -0.000300120 0.000072181 -0.000100281 11 6 -0.000111988 -0.000187657 0.000445886 12 1 0.000307727 -0.000098317 0.000114898 13 1 -0.000032824 -0.000023078 0.000007890 14 6 0.000058215 -0.000025155 -0.000016802 15 1 0.000010219 0.000012658 -0.000027806 16 1 0.000037555 -0.000014076 0.000005679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445886 RMS 0.000168652 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 = 0.365975051 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25499 # 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 -0.267235 1.531127 -0.052159 2 1 0 -1.330161 1.705152 -0.025929 3 6 0 0.280378 0.724681 1.098022 4 1 0 1.363643 0.692777 1.050725 5 1 0 0.006824 1.201799 2.035047 6 6 0 0.445584 2.000906 -1.053326 7 1 0 -0.001264 2.560602 -1.852817 8 1 0 1.506645 1.841855 -1.118166 9 6 0 0.267235 -1.531127 -0.052159 10 1 0 1.330161 -1.705152 -0.025929 11 6 0 -0.445584 -2.000906 -1.053326 12 1 0 -1.506645 -1.841855 -1.118166 13 1 0 0.001264 -2.560602 -1.852817 14 6 0 -0.280378 -0.724681 1.098022 15 1 0 -0.006824 -1.201799 2.035047 16 1 0 -1.363643 -0.692777 1.050725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507698 2.195091 0.000000 4 H 2.139847 3.072567 1.084767 0.000000 5 H 2.130726 2.507691 1.086503 1.751842 0.000000 6 C 1.315727 2.072747 2.506859 2.642171 3.220114 7 H 2.091155 2.415632 3.486744 3.712452 4.118483 8 H 2.092742 3.042882 2.768266 2.458641 3.549913 9 C 3.108546 3.609136 2.532145 2.713708 3.448641 10 H 3.609136 4.325215 2.875656 2.628758 3.801211 11 C 3.675513 3.946249 3.547414 3.867333 4.472140 12 H 3.748268 3.715560 3.833020 4.400795 4.636504 13 H 4.478471 4.827718 4.424753 4.568491 5.410284 14 C 2.532145 2.875656 1.554058 2.171228 2.161440 15 H 3.448641 3.801211 2.161440 2.537023 2.403636 16 H 2.713708 2.628758 2.171228 3.059061 2.537023 6 7 8 9 10 6 C 0.000000 7 H 1.073367 0.000000 8 H 1.074873 1.824855 0.000000 9 C 3.675513 4.478471 3.748268 0.000000 10 H 3.946249 4.827718 3.715560 1.077397 0.000000 11 C 4.099838 4.652307 4.310709 1.315727 2.072747 12 H 4.310709 4.710362 4.759163 2.092742 3.042882 13 H 4.652307 5.121204 4.710362 2.091155 2.415632 14 C 3.547414 4.424753 3.833020 1.507698 2.195091 15 H 4.472140 5.410284 4.636504 2.130726 2.507691 16 H 3.867333 4.568491 4.400795 2.139847 3.072567 11 12 13 14 15 11 C 0.000000 12 H 1.074873 0.000000 13 H 1.073367 1.824855 0.000000 14 C 2.506859 2.768266 3.486744 0.000000 15 H 3.220114 3.549913 4.118483 1.086503 0.000000 16 H 2.642171 2.458641 3.712452 1.084767 1.751842 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): 5.3895570 2.3505542 1.8544654 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 219.6812321013 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.691405522 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= 4.53D-02 4.37D-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 8.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.59D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 7.91D-09. 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 0.000088197 0.000122316 -0.000419043 2 1 0.000311225 -0.000063742 -0.000093112 3 6 -0.000053560 0.000024014 -0.000012007 4 1 -0.000039435 0.000013447 0.000005020 5 1 -0.000008204 -0.000013775 -0.000029397 6 6 0.000094295 0.000151726 0.000433199 7 1 0.000033045 0.000020292 0.000008077 8 1 -0.000319491 0.000086224 0.000107262 9 6 -0.000088197 -0.000122316 -0.000419043 10 1 -0.000311225 0.000063742 -0.000093112 11 6 -0.000094295 -0.000151726 0.000433199 12 1 0.000319491 -0.000086224 0.000107262 13 1 -0.000033045 -0.000020292 0.000008077 14 6 0.000053560 -0.000024014 -0.000012007 15 1 0.000008204 0.000013775 -0.000029397 16 1 0.000039435 -0.000013447 0.000005020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433199 RMS 0.000165398 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 = 0.394442435 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56931 # 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 -0.266724 1.527865 -0.060153 2 1 0 -1.333453 1.678911 -0.053126 3 6 0 0.276411 0.725916 1.095349 4 1 0 1.360193 0.700004 1.055830 5 1 0 -0.006236 1.203504 2.029537 6 6 0 0.455034 2.021470 -1.043325 7 1 0 0.011711 2.578239 -1.846796 8 1 0 1.520415 1.886073 -1.088649 9 6 0 0.266724 -1.527865 -0.060153 10 1 0 1.333453 -1.678911 -0.053126 11 6 0 -0.455034 -2.021470 -1.043325 12 1 0 -1.520415 -1.886073 -1.088649 13 1 0 -0.011711 -2.578239 -1.846796 14 6 0 -0.276411 -0.725916 1.095349 15 1 0 0.006236 -1.203504 2.029537 16 1 0 -1.360193 -0.700004 1.055830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.507748 2.195189 0.000000 4 H 2.139540 3.073071 1.084811 0.000000 5 H 2.130697 2.514955 1.086594 1.751783 0.000000 6 C 1.315753 2.072806 2.506849 2.640462 3.213148 7 H 2.091149 2.415679 3.486744 3.710985 4.112927 8 H 2.092840 3.042989 2.768276 2.455854 3.538311 9 C 3.101942 3.583856 2.532747 2.721120 3.449882 10 H 3.583856 4.288048 2.866971 2.624831 3.800074 11 C 3.687799 3.930004 3.557677 3.886891 4.477092 12 H 3.779485 3.717038 3.849794 4.425436 4.643414 13 H 4.485221 4.804954 4.433584 4.588490 5.415493 14 C 2.532747 2.866971 1.553521 2.171010 2.160639 15 H 3.449882 3.800074 2.160639 2.530740 2.407039 16 H 2.721120 2.624831 2.171010 3.059497 2.530740 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 3.687799 4.485221 3.779485 0.000000 10 H 3.930004 4.804954 3.717038 1.077392 0.000000 11 C 4.144102 4.692626 4.378737 1.315753 2.072806 12 H 4.378737 4.780405 4.845175 2.092840 3.042989 13 H 4.692626 5.156532 4.780405 2.091149 2.415679 14 C 3.557677 4.433584 3.849794 1.507748 2.195189 15 H 4.477092 5.415493 4.643414 2.130697 2.514955 16 H 3.886891 4.588490 4.425436 2.139540 3.073071 11 12 13 14 15 11 C 0.000000 12 H 1.074906 0.000000 13 H 1.073356 1.824848 0.000000 14 C 2.506849 2.768276 3.486744 0.000000 15 H 3.213148 3.538311 4.112927 1.086594 0.000000 16 H 2.640462 2.455854 3.710985 1.084811 1.751783 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): 5.4345854 2.3248099 1.8441639 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 219.5281778793 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.691470938 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= 4.54D-02 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-03 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.57D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.49D-15 8.23D-09. 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 0.000092948 0.000131390 -0.000405939 2 1 0.000319710 -0.000054026 -0.000084627 3 6 -0.000047529 0.000022288 -0.000007868 4 1 -0.000040423 0.000012459 0.000004109 5 1 -0.000005913 -0.000014551 -0.000030306 6 6 0.000074487 0.000114222 0.000418167 7 1 0.000032549 0.000017664 0.000008208 8 1 -0.000328766 0.000072941 0.000098255 9 6 -0.000092948 -0.000131390 -0.000405939 10 1 -0.000319710 0.000054026 -0.000084627 11 6 -0.000074487 -0.000114222 0.000418167 12 1 0.000328766 -0.000072941 0.000098255 13 1 -0.000032549 -0.000017664 0.000008208 14 6 0.000047529 -0.000022288 -0.000007868 15 1 0.000005913 0.000014551 -0.000030306 16 1 0.000040423 -0.000012459 0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418167 RMS 0.000161598 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 = 0.427256771 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88364 # 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 -0.265819 1.524587 -0.068321 2 1 0 -1.335478 1.652717 -0.080918 3 6 0 0.272500 0.727114 1.092603 4 1 0 1.356708 0.707120 1.061048 5 1 0 -0.019338 1.205169 2.023820 6 6 0 0.464147 2.041951 -1.033091 7 1 0 0.024605 2.595836 -1.840607 8 1 0 1.532947 1.930117 -1.058456 9 6 0 0.265819 -1.524587 -0.068321 10 1 0 1.335478 -1.652717 -0.080918 11 6 0 -0.464147 -2.041951 -1.033091 12 1 0 -1.532947 -1.930117 -1.058456 13 1 0 -0.024605 -2.595836 -1.840607 14 6 0 -0.272500 -0.727114 1.092603 15 1 0 0.019338 -1.205169 2.023820 16 1 0 -1.356708 -0.707120 1.061048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507812 2.195334 0.000000 4 H 2.139234 3.073453 1.084851 0.000000 5 H 2.130689 2.522389 1.086679 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 2.638912 3.206036 7 H 2.091152 2.415741 3.486732 3.709629 4.107272 8 H 2.092936 3.043090 2.768212 2.453381 3.526409 9 C 3.095174 3.558030 2.533367 2.728741 3.451079 10 H 3.558030 4.249695 2.858439 2.621710 3.799074 11 C 3.700042 3.913621 3.567765 3.906190 4.481780 12 H 3.810638 3.719043 3.866209 4.449429 4.649888 13 H 4.491889 4.781747 4.442296 4.608377 5.420468 14 C 2.533367 2.858439 1.552999 2.170793 2.159855 15 H 3.451079 3.799074 2.159855 2.524350 2.410649 16 H 2.728741 2.621711 2.170793 3.059853 2.524350 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 3.700042 4.491889 3.810638 0.000000 10 H 3.913621 4.781747 3.719043 1.077380 0.000000 11 C 4.188077 4.732867 4.445937 1.315787 2.072869 12 H 4.445937 4.849947 4.929617 2.092936 3.043090 13 H 4.732867 5.191905 4.849947 2.091152 2.415741 14 C 3.567765 4.442296 3.866209 1.507812 2.195334 15 H 4.481780 5.420468 4.649888 2.130689 2.522389 16 H 3.906190 4.608377 4.449429 2.139234 3.073453 11 12 13 14 15 11 C 0.000000 12 H 1.074935 0.000000 13 H 1.073344 1.824839 0.000000 14 C 2.506811 2.768212 3.486732 0.000000 15 H 3.206036 3.526409 4.107272 1.086679 0.000000 16 H 2.638912 2.453381 3.709629 1.084851 1.751710 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): 5.4822168 2.2996090 1.8338250 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 219.3800900396 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.691529114 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= 4.56D-02 4.39D-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 8.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 2.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 1.54D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 8.52D-09. 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 0.000097142 0.000141914 -0.000389798 2 1 0.000325571 -0.000043129 -0.000074886 3 6 -0.000040089 0.000020005 -0.000003917 4 1 -0.000040554 0.000011133 0.000002982 5 1 -0.000003351 -0.000015002 -0.000030500 6 6 0.000052343 0.000073256 0.000400033 7 1 0.000031292 0.000015003 0.000008176 8 1 -0.000335627 0.000058406 0.000087910 9 6 -0.000097143 -0.000141914 -0.000389798 10 1 -0.000325571 0.000043129 -0.000074886 11 6 -0.000052343 -0.000073256 0.000400034 12 1 0.000335627 -0.000058406 0.000087910 13 1 -0.000031292 -0.000015003 0.000008176 14 6 0.000040089 -0.000020005 -0.000003917 15 1 0.000003351 0.000015002 -0.000030500 16 1 0.000040554 -0.000011133 0.000002982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400034 RMS 0.000157207 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 = 0.468478111 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19797 # 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 -0.264503 1.521377 -0.076618 2 1 0 -1.336204 1.626746 -0.109144 3 6 0 0.268699 0.728257 1.089741 4 1 0 1.353238 0.714028 1.066242 5 1 0 -0.032310 1.206768 2.017892 6 6 0 0.472888 2.062425 -1.022623 7 1 0 0.037358 2.613551 -1.834176 8 1 0 1.544189 1.973974 -1.027699 9 6 0 0.264503 -1.521377 -0.076618 10 1 0 1.336204 -1.626746 -0.109144 11 6 0 -0.472888 -2.062425 -1.022623 12 1 0 -1.544189 -1.973974 -1.027699 13 1 0 -0.037357 -2.613551 -1.834176 14 6 0 -0.268699 -0.728257 1.089741 15 1 0 0.032310 -1.206768 2.017892 16 1 0 -1.353238 -0.714028 1.066242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.138931 3.073709 1.084887 0.000000 5 H 2.130697 2.529981 1.086759 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 2.637527 3.198766 7 H 2.091165 2.415821 3.486709 3.708389 4.101502 8 H 2.093027 3.043185 2.768075 2.451228 3.514198 9 C 3.088398 3.531855 2.534022 2.736514 3.452224 10 H 3.531855 4.210341 2.850076 2.619360 3.798146 11 C 3.712410 3.897402 3.577700 3.925147 4.486253 12 H 3.841827 3.721852 3.882289 4.472698 4.656020 13 H 4.498692 4.758451 4.450915 4.628063 5.425246 14 C 2.534022 2.850076 1.552492 2.170580 2.159089 15 H 3.452224 3.798146 2.159089 2.517925 2.414401 16 H 2.736514 2.619360 2.170580 3.060124 2.517925 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 3.712410 4.498692 3.841827 0.000000 10 H 3.897402 4.758451 3.721852 1.077360 0.000000 11 C 4.231888 4.773230 4.512332 1.315827 2.072938 12 H 4.512332 4.919053 5.012422 2.093027 3.043185 13 H 4.773230 5.227636 4.919053 2.091165 2.415821 14 C 3.577700 4.450915 3.882289 1.507892 2.195523 15 H 4.486253 5.425246 4.656020 2.130697 2.529981 16 H 3.925147 4.628063 4.472698 2.138931 3.073709 11 12 13 14 15 11 C 0.000000 12 H 1.074958 0.000000 13 H 1.073334 1.824830 0.000000 14 C 2.506746 2.768075 3.486709 0.000000 15 H 3.198766 3.514198 4.101502 1.086759 0.000000 16 H 2.637527 2.451228 3.708389 1.084887 1.751621 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): 5.5327330 2.2747964 1.8233752 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 219.2353530762 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\IRC chairTS 321G.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) = -231.691578872 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= 4.57D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 9.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-05 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 1.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-15 8.80D-09. 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 0.000100475 0.000153791 -0.000370273 2 1 0.000328383 -0.000031135 -0.000063957 3 6 -0.000031252 0.000017190 0.000000204 4 1 -0.000039752 0.000009478 0.000001690 5 1 -0.000000563 -0.000015096 -0.000029871 6 6 0.000027688 0.000027341 0.000378091 7 1 0.000029171 0.000012158 0.000007866 8 1 -0.000339714 0.000042580 0.000076249 9 6 -0.000100475 -0.000153791 -0.000370273 10 1 -0.000328383 0.000031136 -0.000063957 11 6 -0.000027688 -0.000027341 0.000378091 12 1 0.000339714 -0.000042580 0.000076249 13 1 -0.000029171 -0.000012158 0.000007866 14 6 0.000031252 -0.000017190 0.000000204 15 1 0.000000563 0.000015096 -0.000029871 16 1 0.000039752 -0.000009478 0.000001690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378091 RMS 0.000152257 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 = 0.524362516 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.51229 # 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 -0.00122 0.31438 3 -0.00464 0.62864 4 -0.00964 0.94290 5 -0.01550 1.25714 6 -0.02165 1.57136 7 -0.02766 1.88555 8 -0.03324 2.19969 9 -0.03821 2.51374 10 -0.04254 2.82767 11 -0.04629 3.14158 12 -0.04954 3.45563 13 -0.05239 3.76981 14 -0.05490 4.08407 15 -0.05712 4.39836 16 -0.05907 4.71267 17 -0.06079 5.02699 18 -0.06230 5.34130 19 -0.06363 5.65562 20 -0.06481 5.96994 21 -0.06584 6.28426 22 -0.06674 6.59858 23 -0.06754 6.91292 24 -0.06823 7.22726 25 -0.06883 7.54161 26 -0.06936 7.85596 27 -0.06980 8.17030 28 -0.07018 8.48461 29 -0.07050 8.79889 30 -0.07077 9.11312 31 -0.07099 9.42726 32 -0.07117 9.74132 33 -0.07132 10.05534 34 -0.07145 10.36939 35 -0.07156 10.68352 36 -0.07167 10.99774 37 -0.07176 11.31202 38 -0.07185 11.62634 39 -0.07193 11.94066 40 -0.07201 12.25499 41 -0.07208 12.56931 42 -0.07215 12.88364 43 -0.07221 13.19797 44 -0.07226 13.51229 -------------------------------------------------------------------------- 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 -0.264503 1.521377 -0.076618 2 1 0 -1.336204 1.626746 -0.109144 3 6 0 0.268699 0.728257 1.089741 4 1 0 1.353238 0.714028 1.066242 5 1 0 -0.032310 1.206768 2.017892 6 6 0 0.472888 2.062425 -1.022623 7 1 0 0.037358 2.613551 -1.834176 8 1 0 1.544189 1.973974 -1.027699 9 6 0 0.264503 -1.521377 -0.076618 10 1 0 1.336204 -1.626746 -0.109144 11 6 0 -0.472888 -2.062425 -1.022623 12 1 0 -1.544189 -1.973974 -1.027699 13 1 0 -0.037357 -2.613551 -1.834176 14 6 0 -0.268699 -0.728257 1.089741 15 1 0 0.032310 -1.206768 2.017892 16 1 0 -1.353238 -0.714028 1.066242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.138931 3.073709 1.084887 0.000000 5 H 2.130697 2.529981 1.086759 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 2.637527 3.198766 7 H 2.091165 2.415821 3.486709 3.708389 4.101502 8 H 2.093027 3.043185 2.768075 2.451228 3.514198 9 C 3.088398 3.531855 2.534022 2.736514 3.452224 10 H 3.531855 4.210341 2.850076 2.619360 3.798146 11 C 3.712410 3.897402 3.577700 3.925147 4.486253 12 H 3.841827 3.721852 3.882289 4.472698 4.656020 13 H 4.498692 4.758451 4.450915 4.628063 5.425246 14 C 2.534022 2.850076 1.552492 2.170580 2.159089 15 H 3.452224 3.798146 2.159089 2.517925 2.414401 16 H 2.736514 2.619360 2.170580 3.060124 2.517925 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 3.712410 4.498692 3.841827 0.000000 10 H 3.897402 4.758451 3.721852 1.077360 0.000000 11 C 4.231888 4.773230 4.512332 1.315827 2.072938 12 H 4.512332 4.919053 5.012422 2.093027 3.043185 13 H 4.773230 5.227636 4.919053 2.091165 2.415821 14 C 3.577700 4.450915 3.882289 1.507892 2.195523 15 H 4.486253 5.425246 4.656020 2.130697 2.529981 16 H 3.925147 4.628063 4.472698 2.138931 3.073709 11 12 13 14 15 11 C 0.000000 12 H 1.074958 0.000000 13 H 1.073334 1.824830 0.000000 14 C 2.506746 2.768075 3.486709 0.000000 15 H 3.198766 3.514198 4.101502 1.086759 0.000000 16 H 2.637527 2.451228 3.708389 1.084887 1.751621 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): 5.5327330 2.2747964 1.8233752 ********************************************************************** 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 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398271 0.268844 -0.049950 -0.048455 0.548312 2 H 0.398271 0.462423 -0.041344 0.002264 -0.000441 -0.040426 3 C 0.268844 -0.041344 5.459646 0.391173 0.387636 -0.078620 4 H -0.049950 0.002264 0.391173 0.500306 -0.023300 0.001887 5 H -0.048455 -0.000441 0.387636 -0.023300 0.504488 0.000915 6 C 0.548312 -0.040426 -0.078620 0.001887 0.000915 5.185862 7 H -0.051179 -0.002170 0.002621 0.000054 -0.000063 0.396277 8 H -0.054759 0.002328 -0.002003 0.002350 0.000067 0.399826 9 C 0.001075 0.000144 -0.091708 -0.001501 0.003914 0.000818 10 H 0.000144 0.000013 -0.000211 0.001932 -0.000032 0.000025 11 C 0.000818 0.000025 0.000742 0.000118 -0.000048 -0.000011 12 H 0.000060 0.000032 -0.000006 0.000006 0.000000 0.000002 13 H 0.000007 0.000000 -0.000071 0.000000 0.000001 0.000009 14 C -0.091708 -0.000211 0.246645 -0.041275 -0.044728 0.000742 15 H 0.003914 -0.000032 -0.044728 -0.000989 -0.001539 -0.000048 16 H -0.001501 0.001932 -0.041275 0.002894 -0.000989 0.000118 7 8 9 10 11 12 1 C -0.051179 -0.054759 0.001075 0.000144 0.000818 0.000060 2 H -0.002170 0.002328 0.000144 0.000013 0.000025 0.000032 3 C 0.002621 -0.002003 -0.091708 -0.000211 0.000742 -0.000006 4 H 0.000054 0.002350 -0.001501 0.001932 0.000118 0.000006 5 H -0.000063 0.000067 0.003914 -0.000032 -0.000048 0.000000 6 C 0.396277 0.399826 0.000818 0.000025 -0.000011 0.000002 7 H 0.467699 -0.021811 0.000007 0.000000 0.000009 0.000000 8 H -0.021811 0.471516 0.000060 0.000032 0.000002 0.000000 9 C 0.000007 0.000060 5.267896 0.398271 0.548312 -0.054759 10 H 0.000000 0.000032 0.398271 0.462423 -0.040426 0.002328 11 C 0.000009 0.000002 0.548312 -0.040426 5.185862 0.399826 12 H 0.000000 0.000000 -0.054759 0.002328 0.399826 0.471516 13 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 -0.021811 14 C -0.000071 -0.000006 0.268844 -0.041344 -0.078620 -0.002003 15 H 0.000001 0.000000 -0.048455 -0.000441 0.000915 0.000067 16 H 0.000000 0.000006 -0.049950 0.002264 0.001887 0.002350 13 14 15 16 1 C 0.000007 -0.091708 0.003914 -0.001501 2 H 0.000000 -0.000211 -0.000032 0.001932 3 C -0.000071 0.246645 -0.044728 -0.041275 4 H 0.000000 -0.041275 -0.000989 0.002894 5 H 0.000001 -0.044728 -0.001539 -0.000989 6 C 0.000009 0.000742 -0.000048 0.000118 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000006 0.000000 0.000006 9 C -0.051179 0.268844 -0.048455 -0.049950 10 H -0.002170 -0.041344 -0.000441 0.002264 11 C 0.396277 -0.078620 0.000915 0.001887 12 H -0.021811 -0.002003 0.000067 0.002350 13 H 0.467699 0.002621 -0.000063 0.000054 14 C 0.002621 5.459646 0.387636 0.391173 15 H -0.000063 0.387636 0.504488 -0.023300 16 H 0.000054 0.391173 -0.023300 0.500306 Mulliken charges: 1 1 C -0.191789 2 H 0.217192 3 C -0.457340 4 H 0.214034 5 H 0.222575 6 C -0.415689 7 H 0.208625 8 H 0.202393 9 C -0.191789 10 H 0.217192 11 C -0.415689 12 H 0.202393 13 H 0.208625 14 C -0.457340 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025403 3 C -0.020731 6 C -0.004671 9 C 0.025403 11 C -0.004671 14 C -0.020731 APT charges: 1 1 C -0.480144 2 H 0.423346 3 C -0.914512 4 H 0.382132 5 H 0.501430 6 C -0.903153 7 H 0.595984 8 H 0.394917 9 C -0.480144 10 H 0.423346 11 C -0.903153 12 H 0.394917 13 H 0.595984 14 C -0.914512 15 H 0.501430 16 H 0.382132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056798 3 C -0.030950 6 C 0.087748 9 C -0.056798 11 C 0.087748 14 C -0.030950 Electronic spatial extent (au): = 723.7031 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= -36.3316 YY= -41.9370 ZZ= -38.1943 XY= -0.6375 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4893 YY= -3.1161 ZZ= 0.6267 XY= -0.6375 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6045 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1839 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6649 XYZ= -0.9915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.8622 YYYY= -678.8123 ZZZZ= -258.7916 XXXY= -30.8897 XXXZ= 0.0000 YYYX= -40.8610 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.9248 XXZZ= -63.2312 YYZZ= -131.5608 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.1297 N-N= 2.192353530762D+02 E-N=-9.767319899104D+02 KE= 2.312753289289D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.090 4.339 36.536 0.000 0.000 52.554 This type of calculation cannot be archived. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:58:06 2015.