Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3184. 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=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chai r_ts_irc6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41244 -0.00016 -0.27768 H -1.80419 -0.00017 -1.27968 C -0.97721 1.20609 0.25677 H -1.30112 2.12563 -0.19853 H -0.82302 1.27772 1.31748 C -0.97686 -1.20627 0.25677 H -1.30053 -2.12591 -0.19848 H -0.8225 -1.27802 1.31744 C 1.41241 0.00013 0.27767 H 1.80413 0.00019 1.27968 C 0.97696 1.20631 -0.25677 H 1.3006 2.12589 0.19864 H 0.82282 1.27806 -1.31748 C 0.97714 -1.20609 -0.25677 H 1.30098 -2.12564 0.19852 H 0.8228 -1.2779 -1.31745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412438 -0.000156 -0.277684 2 1 0 -1.804193 -0.000168 -1.279675 3 6 0 -0.977207 1.206092 0.256766 4 1 0 -1.301120 2.125628 -0.198530 5 1 0 -0.823021 1.277719 1.317478 6 6 0 -0.976862 -1.206265 0.256767 7 1 0 -1.300528 -2.125912 -0.198479 8 1 0 -0.822496 -1.278021 1.317443 9 6 0 1.412415 0.000133 0.277670 10 1 0 1.804126 0.000192 1.279680 11 6 0 0.976960 1.206310 -0.256770 12 1 0 1.300601 2.125886 0.198640 13 1 0 0.822824 1.278055 -1.317481 14 6 0 0.977137 -1.206086 -0.256774 15 1 0 1.300981 -2.125643 0.198524 16 1 0 0.822799 -1.277901 -1.317449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389279 2.121231 0.000000 4 H 2.130167 2.437410 1.075993 0.000000 5 H 2.127186 3.056289 1.074250 1.801613 0.000000 6 C 1.389268 2.121273 2.412357 3.378454 2.705356 7 H 2.130173 2.437509 3.378467 4.251540 3.756440 8 H 2.127299 3.056413 2.705510 3.756605 2.555740 9 C 2.878926 3.573778 2.676764 3.479621 2.776797 10 H 3.573748 4.423830 3.199432 4.042912 2.921542 11 C 2.676793 3.199490 2.020517 2.457271 2.392340 12 H 3.479586 4.042929 2.457196 2.631862 2.545773 13 H 2.776940 2.921730 2.392394 2.545892 3.106738 14 C 2.676710 3.199432 3.146711 4.036603 3.447916 15 H 3.479529 4.042874 4.036582 5.000189 4.164891 16 H 2.776694 2.921492 3.447956 4.164975 4.022780 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074249 1.801514 0.000000 9 C 2.676654 3.479489 2.776622 0.000000 10 H 3.199342 4.042790 2.921369 1.075854 0.000000 11 C 3.146690 4.036589 3.447911 1.389285 2.121228 12 H 4.036515 5.000136 4.164834 2.130158 2.437367 13 H 3.448039 4.165067 4.022863 2.127254 3.056327 14 C 2.020355 2.457078 2.392073 1.389267 2.121252 15 H 2.457075 2.631627 2.545505 2.130166 2.437464 16 H 2.392084 2.545532 3.106389 2.127304 3.056404 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074250 1.801586 0.000000 14 C 2.412397 3.378471 2.705526 0.000000 15 H 3.378491 4.251529 3.756604 1.075991 0.000000 16 H 2.705570 3.756672 2.555956 1.074248 1.801528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906313 4.0338845 2.4717180 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 231.7608756098 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) = -231.619322457 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 33 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= 5.55D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34109 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88003 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09162 1.12131 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41952 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48861 1.61265 1.62746 1.67689 Alpha virt. eigenvalues -- 1.77719 1.95841 2.00065 2.28239 2.30817 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303784 0.407686 0.438449 -0.044482 -0.049755 0.438445 2 H 0.407686 0.468743 -0.042381 -0.002378 0.002275 -0.042375 3 C 0.438449 -0.042381 5.373130 0.387650 0.397087 -0.112846 4 H -0.044482 -0.002378 0.387650 0.471725 -0.024062 0.003385 5 H -0.049755 0.002275 0.397087 -0.024062 0.474400 0.000555 6 C 0.438445 -0.042375 -0.112846 0.003385 0.000555 5.373205 7 H -0.044479 -0.002377 0.003385 -0.000062 -0.000042 0.387647 8 H -0.049729 0.002274 0.000555 -0.000042 0.001856 0.397085 9 C -0.052672 0.000010 -0.055806 0.001083 -0.006388 -0.055831 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055801 0.000217 0.093294 -0.010545 -0.020998 -0.018447 12 H 0.001083 -0.000016 -0.010547 -0.000292 -0.000563 0.000187 13 H -0.006386 0.000398 -0.020993 -0.000562 0.000958 0.000460 14 C -0.055823 0.000216 -0.018445 0.000187 0.000461 0.093308 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 16 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021014 7 8 9 10 11 12 1 C -0.044479 -0.049729 -0.052672 0.000010 -0.055801 0.001083 2 H -0.002377 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000555 -0.055806 0.000217 0.093294 -0.010547 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010545 -0.000292 5 H -0.000042 0.001856 -0.006388 0.000398 -0.020998 -0.000563 6 C 0.387647 0.397085 -0.055831 0.000216 -0.018447 0.000187 7 H 0.471739 -0.024071 0.001084 -0.000016 0.000187 0.000000 8 H -0.024071 0.474394 -0.006391 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006391 5.303782 0.407688 0.438462 -0.044486 10 H -0.000016 0.000398 0.407688 0.468747 -0.042382 -0.002378 11 C 0.000187 0.000461 0.438462 -0.042382 5.373115 0.387646 12 H 0.000000 -0.000011 -0.044486 -0.002378 0.387646 0.471737 13 H -0.000011 -0.000005 -0.049742 0.002275 0.397083 -0.024066 14 C -0.010552 -0.021016 0.438436 -0.042379 -0.112834 0.003385 15 H -0.000292 -0.000563 -0.044481 -0.002377 0.003385 -0.000062 16 H -0.000564 0.000960 -0.049728 0.002274 0.000556 -0.000042 13 14 15 16 1 C -0.006386 -0.055823 0.001084 -0.006389 2 H 0.000398 0.000216 -0.000016 0.000398 3 C -0.020993 -0.018445 0.000187 0.000461 4 H -0.000562 0.000187 0.000000 -0.000011 5 H 0.000958 0.000461 -0.000011 -0.000005 6 C 0.000460 0.093308 -0.010553 -0.021014 7 H -0.000011 -0.010552 -0.000292 -0.000564 8 H -0.000005 -0.021016 -0.000563 0.000960 9 C -0.049742 0.438436 -0.044481 -0.049728 10 H 0.002275 -0.042379 -0.002377 0.002274 11 C 0.397083 -0.112834 0.003385 0.000556 12 H -0.024066 0.003385 -0.000062 -0.000042 13 H 0.474389 0.000555 -0.000042 0.001855 14 C 0.000555 5.373201 0.387647 0.397083 15 H -0.000042 0.387647 0.471738 -0.024069 16 H 0.001855 0.397083 -0.024069 0.474386 Mulliken charges: 1 1 C -0.225025 2 H 0.207321 3 C -0.433397 4 H 0.218422 5 H 0.223833 6 C -0.433427 7 H 0.218425 8 H 0.223845 9 C -0.225020 10 H 0.207321 11 C -0.433399 12 H 0.218423 13 H 0.223832 14 C -0.433429 15 H 0.218427 16 H 0.223848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017704 3 C 0.008858 6 C 0.008842 9 C -0.017699 11 C 0.008857 14 C 0.008846 APT charges: 1 1 C -0.373674 2 H 0.467429 3 C -0.980226 4 H 0.531957 5 H 0.401392 6 C -0.980238 7 H 0.531938 8 H 0.401421 9 C -0.373668 10 H 0.467418 11 C -0.980253 12 H 0.531921 13 H 0.401452 14 C -0.980225 15 H 0.531933 16 H 0.401425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093755 3 C -0.046877 6 C -0.046879 9 C 0.093749 11 C -0.046881 14 C -0.046867 Electronic spatial extent (au): = 569.8761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6419 ZZ= -36.8765 XY= -0.0011 XZ= 2.0255 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= -0.0011 XZ= 2.0255 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0012 ZZZ= -0.0001 XYY= -0.0002 XXY= 0.0013 XXZ= -0.0003 XZZ= 0.0003 YZZ= 0.0002 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6321 YYYY= -308.2171 ZZZZ= -86.4993 XXXY= -0.0077 XXXZ= 13.2346 YYYX= -0.0030 YYYZ= 0.0007 ZZZX= 2.6549 ZZZY= -0.0002 XXYY= -111.4763 XXZZ= -73.4627 YYZZ= -68.8277 XXYZ= 0.0002 YYXZ= 4.0282 ZZXY= 0.0001 N-N= 2.317608756098D+02 E-N=-1.001862527724D+03 KE= 2.312266741644D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.866 -0.001 69.191 7.399 0.001 45.878 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 -0.000006870 0.000024484 -0.000010726 2 1 -0.000005067 -0.000008077 0.000002059 3 6 -0.000006917 -0.000049003 0.000003423 4 1 0.000008018 0.000002138 0.000011547 5 1 0.000002162 0.000027866 -0.000010508 6 6 0.000010481 0.000001951 0.000012814 7 1 0.000000817 0.000000166 0.000001796 8 1 -0.000018804 -0.000003032 -0.000004846 9 6 0.000013575 0.000028100 0.000005737 10 1 0.000004233 -0.000005746 -0.000002849 11 6 0.000003486 -0.000044072 0.000005897 12 1 -0.000002442 0.000001299 -0.000011837 13 1 -0.000004302 0.000016962 0.000010279 14 6 -0.000016848 0.000011186 -0.000013403 15 1 -0.000000521 -0.000000235 -0.000003650 16 1 0.000018999 -0.000003988 0.000004265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049003 RMS 0.000014210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412438 -0.007102 -0.277683 2 1 0 -1.804198 -0.003053 -1.279671 3 6 0 -0.954430 1.209579 0.253547 4 1 0 -1.301220 2.124510 -0.196353 5 1 0 -0.833550 1.280106 1.320282 6 6 0 -0.999640 -1.202784 0.259989 7 1 0 -1.300427 -2.127030 -0.200655 8 1 0 -0.811965 -1.275631 1.314637 9 6 0 1.412415 -0.006814 0.277672 10 1 0 1.804133 -0.002693 1.279679 11 6 0 0.954181 1.209793 -0.253548 12 1 0 1.300703 2.124768 0.196468 13 1 0 0.833353 1.280447 -1.320280 14 6 0 0.999914 -1.202601 -0.259993 15 1 0 1.300881 -2.126761 0.200704 16 1 0 0.812267 -1.275513 -1.314640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.404382 2.131511 0.000000 4 H 2.136060 2.439895 1.076927 0.000000 5 H 2.132020 3.057517 1.075876 1.797752 0.000000 6 C 1.374463 2.111214 2.412795 3.371955 2.704913 7 H 2.124282 2.435023 3.385110 4.251542 3.760292 8 H 2.122549 3.055228 2.706007 3.752788 2.555835 9 C 2.878926 3.573784 2.661231 3.482967 2.790620 10 H 3.573755 4.423836 3.183115 4.043127 2.933359 11 C 2.661260 3.183171 1.974828 2.434505 2.382828 12 H 3.482933 4.043144 2.434431 2.631409 2.555669 13 H 2.790765 2.933546 2.382881 2.555789 3.122680 14 C 2.692392 3.215852 3.146712 4.045854 3.467375 15 H 3.476192 4.042668 4.027454 5.000189 4.173248 16 H 2.762872 2.909685 3.428719 4.156627 4.022775 6 7 8 9 10 6 C 0.000000 7 H 1.075591 0.000000 8 H 1.073690 1.805432 0.000000 9 C 2.692336 3.476151 2.762800 0.000000 10 H 3.215763 4.042585 2.909564 1.075862 0.000000 11 C 3.146692 4.027461 3.428674 1.404388 2.131508 12 H 4.045765 5.000137 4.156487 2.136051 2.439852 13 H 3.467500 4.173425 4.022859 2.132089 3.057556 14 C 2.066059 2.479851 2.401603 1.374462 2.111193 15 H 2.479848 2.632089 2.535624 2.124274 2.434978 16 H 2.401615 2.535649 3.090506 2.122554 3.055219 11 12 13 14 15 11 C 0.000000 12 H 1.076927 0.000000 13 H 1.075876 1.797726 0.000000 14 C 2.412835 3.371975 2.705084 0.000000 15 H 3.385135 4.251531 3.760458 1.075590 0.000000 16 H 2.706068 3.752857 2.556054 1.073689 1.805445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905363 4.0330530 2.4713880 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 231.7596512833 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 -0.000017 0.000004 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) = -231.620545253 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-12 4.29D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000066319 -0.003532856 -0.000362876 2 1 -0.000055078 -0.000141591 0.000016965 3 6 0.012676932 0.002292891 -0.001541829 4 1 0.000012251 -0.000191523 0.000177784 5 1 -0.000396904 0.000094889 -0.000263066 6 6 -0.012544049 0.001227804 0.002206552 7 1 -0.000057854 0.000090305 -0.000009227 8 1 0.000473569 0.000156754 -0.000502312 9 6 0.000073675 -0.003529537 0.000357883 10 1 0.000054375 -0.000139256 -0.000017793 11 6 -0.012680937 0.002295273 0.001550852 12 1 -0.000006570 -0.000192336 -0.000177993 13 1 0.000394818 0.000084136 0.000262915 14 6 0.012537346 0.001239464 -0.002206932 15 1 0.000058167 0.000089894 0.000007346 16 1 -0.000473422 0.000155689 0.000501731 ------------------------------------------------------------------- Cartesian Forces: Max 0.012680937 RMS 0.003794250 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 = 0.000006102 at pt 1 Maximum DWI gradient std dev = 0.024257773 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412431 -0.013607 -0.278125 2 1 0 -1.805864 -0.005752 -1.279397 3 6 0 -0.931488 1.213420 0.250178 4 1 0 -1.301573 2.123152 -0.193747 5 1 0 -0.841456 1.282276 1.321237 6 6 0 -1.022439 -1.200113 0.263362 7 1 0 -1.302873 -2.127917 -0.201743 8 1 0 -0.800818 -1.272989 1.310511 9 6 0 1.412420 -0.013314 0.278115 10 1 0 1.805819 -0.005380 1.279400 11 6 0 0.931234 1.213626 -0.250170 12 1 0 1.301117 2.123415 0.193810 13 1 0 0.841215 1.282513 -1.321226 14 6 0 1.022702 -1.199911 -0.263368 15 1 0 1.303328 -2.127643 0.201767 16 1 0 0.801113 -1.272860 -1.310518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.419861 2.142548 0.000000 4 H 2.141296 2.442371 1.077796 0.000000 5 H 2.136184 3.058168 1.077039 1.792751 0.000000 6 C 1.361285 2.102464 2.415281 3.366148 2.704460 7 H 2.118524 2.432678 3.392151 4.251076 3.763215 8 H 2.117517 3.053462 2.706217 3.747976 2.555611 9 C 2.879094 3.575368 2.645668 3.486101 2.801181 10 H 3.575344 4.426251 3.168221 4.044342 2.944126 11 C 2.645685 3.168264 1.928751 2.411607 2.369908 12 H 3.486105 4.044382 2.411596 2.631387 2.563050 13 H 2.801233 2.944215 2.369929 2.563089 3.132729 14 C 2.708765 3.234056 3.147500 4.055841 3.485299 15 H 3.474879 4.045163 4.019881 5.001120 4.181012 16 H 2.747968 2.898769 3.408704 4.147453 4.019065 6 7 8 9 10 6 C 0.000000 7 H 1.075075 0.000000 8 H 1.072822 1.808279 0.000000 9 C 2.708735 3.474856 2.747917 0.000000 10 H 3.234001 4.045110 2.898682 1.075824 0.000000 11 C 3.147489 4.019887 3.408663 1.419862 2.142536 12 H 4.055809 5.001105 4.147375 2.141287 2.442335 13 H 3.485334 4.181075 4.019068 2.136197 3.058168 14 C 2.111882 2.504654 2.409909 1.361285 2.102453 15 H 2.504655 2.637253 2.527287 2.118517 2.432651 16 H 2.409923 2.527303 3.071803 2.117524 3.053460 11 12 13 14 15 11 C 0.000000 12 H 1.077798 0.000000 13 H 1.077038 1.792753 0.000000 14 C 2.415306 3.366159 2.704521 0.000000 15 H 3.392164 4.251066 3.763273 1.075075 0.000000 16 H 2.706267 3.748026 2.555710 1.072822 1.808281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882950 4.0306942 2.4695789 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 231.7445309733 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000001 -0.000007 -0.000002 Rot= 1.000000 0.000001 -0.000046 0.000000 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) = -231.623964374 A.U. after 10 cycles NFock= 10 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=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 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.64D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000016857 -0.005624126 -0.000691545 2 1 -0.000163707 -0.000213195 0.000035020 3 6 0.022886023 0.003813528 -0.003346638 4 1 0.000088922 -0.000251335 0.000246404 5 1 -0.000530143 0.000135665 -0.000223183 6 6 -0.022682518 0.001865145 0.003935588 7 1 -0.000350842 0.000019686 0.000003284 8 1 0.000827633 0.000254040 -0.000670993 9 6 0.000020990 -0.005623461 0.000693061 10 1 0.000164605 -0.000213207 -0.000035144 11 6 -0.022887043 0.003807154 0.003348676 12 1 -0.000088702 -0.000251911 -0.000248022 13 1 0.000529100 0.000134531 0.000222572 14 6 0.022679805 0.001873206 -0.003936148 15 1 0.000350821 0.000019673 -0.000003826 16 1 -0.000828089 0.000254606 0.000670895 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887043 RMS 0.006821912 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 = 0.000017063 at pt 18 Maximum DWI gradient std dev = 0.017265250 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412371 -0.019187 -0.278810 2 1 0 -1.808350 -0.007908 -1.278992 3 6 0 -0.908400 1.217094 0.246523 4 1 0 -1.300413 2.121614 -0.191430 5 1 0 -0.846739 1.283952 1.320945 6 6 0 -1.045387 -1.198186 0.267052 7 1 0 -1.308716 -2.128749 -0.201647 8 1 0 -0.790573 -1.270397 1.305930 9 6 0 1.412364 -0.018893 0.278801 10 1 0 1.808314 -0.007536 1.278995 11 6 0 0.908145 1.217293 -0.246514 12 1 0 1.299961 2.121879 0.191482 13 1 0 0.846489 1.284179 -1.320934 14 6 0 1.045648 -1.197978 -0.267058 15 1 0 1.309170 -2.128474 0.201664 16 1 0 0.790863 -1.270263 -1.305938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.434695 2.153540 0.000000 4 H 2.145507 2.444515 1.078719 0.000000 5 H 2.139468 3.058311 1.078264 1.787394 0.000000 6 C 1.350068 2.095025 2.419249 3.361000 2.703916 7 H 2.113517 2.430695 3.399379 4.250384 3.765400 8 H 2.112714 3.051487 2.706259 3.742695 2.555010 9 C 2.879246 3.577686 2.629573 3.487413 2.808383 10 H 3.577667 4.429848 3.153767 4.044702 2.952796 11 C 2.629586 3.153803 1.882265 2.387166 2.353931 12 H 3.487417 4.044735 2.387158 2.628415 2.566345 13 H 2.808422 2.952866 2.353945 2.566372 3.137920 14 C 2.726086 3.253549 3.148752 4.065638 3.501836 15 H 3.476598 4.050688 4.014032 5.002769 4.188721 16 H 2.733940 2.889667 3.388890 4.137680 4.013262 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 H 1.072107 1.810533 0.000000 9 C 2.726061 3.476578 2.733896 0.000000 10 H 3.253503 4.050644 2.889594 1.075775 0.000000 11 C 3.148742 4.014036 3.388853 1.434695 2.153529 12 H 4.065611 5.002758 4.137615 2.145499 2.444486 13 H 3.501861 4.188770 4.013259 2.139478 3.058311 14 C 2.158170 2.532517 2.418934 1.350067 2.095015 15 H 2.532518 2.648770 2.522820 2.113511 2.430672 16 H 2.418947 2.522834 3.053326 2.112720 3.051486 11 12 13 14 15 11 C 0.000000 12 H 1.078719 0.000000 13 H 1.078264 1.787395 0.000000 14 C 2.419269 3.361009 2.703964 0.000000 15 H 3.399389 4.250375 3.765446 1.074695 0.000000 16 H 2.706302 3.742736 2.555091 1.072107 1.810534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849493 4.0266341 2.4666903 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 231.7218714220 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.628955959 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.87D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 299 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 0.000091234 -0.006007183 -0.001167095 2 1 -0.000315160 -0.000202515 0.000059355 3 6 0.029361408 0.004494860 -0.004762259 4 1 0.000288591 -0.000272231 0.000260648 5 1 -0.000355597 0.000151047 -0.000300955 6 6 -0.029238810 0.001577204 0.005330834 7 1 -0.000879707 -0.000032186 0.000123415 8 1 0.000918526 0.000290715 -0.000776827 9 6 -0.000087538 -0.006007080 0.001168663 10 1 0.000315971 -0.000202492 -0.000059456 11 6 -0.029363003 0.004486810 0.004762678 12 1 -0.000288274 -0.000272194 -0.000261551 13 1 0.000354910 0.000150219 0.000300890 14 6 0.029236705 0.001585868 -0.005331190 15 1 0.000879678 -0.000032026 -0.000123959 16 1 -0.000918934 0.000291182 0.000776809 ------------------------------------------------------------------- Cartesian Forces: Max 0.029363003 RMS 0.008734854 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 = 0.010884047 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94294 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412223 -0.023660 -0.279750 2 1 0 -1.811813 -0.009296 -1.278405 3 6 0 -0.885329 1.220421 0.242549 4 1 0 -1.297149 2.120060 -0.189542 5 1 0 -0.848776 1.285279 1.319404 6 6 0 -1.068520 -1.197028 0.271097 7 1 0 -1.319105 -2.129561 -0.200056 8 1 0 -0.782119 -1.268104 1.301198 9 6 0 1.412219 -0.023367 0.279743 10 1 0 1.811783 -0.008923 1.278406 11 6 0 0.885072 1.220614 -0.242540 12 1 0 1.296699 2.120325 0.189588 13 1 0 0.848520 1.285499 -1.319393 14 6 0 1.068780 -1.196813 -0.271104 15 1 0 1.319559 -2.129284 0.200069 16 1 0 0.782406 -1.267966 -1.301207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.448500 2.164226 0.000000 4 H 2.148701 2.446355 1.079653 0.000000 5 H 2.141983 3.058100 1.079425 1.781802 0.000000 6 C 1.341029 2.089055 2.424548 3.356715 2.703532 7 H 2.109465 2.429223 3.406822 4.249691 3.767108 8 H 2.108334 3.049462 2.706316 3.737274 2.554318 9 C 2.879323 3.580838 2.612875 3.486428 2.811680 10 H 3.580822 4.434831 3.139856 4.043872 2.958921 11 C 2.612885 3.139886 1.835656 2.360911 2.334541 12 H 3.486432 4.043900 2.360906 2.621409 2.564536 13 H 2.811711 2.958977 2.334552 2.564557 3.137525 14 C 2.744401 3.274548 3.150460 4.075036 3.516748 15 H 3.482314 4.060261 4.010468 5.005585 4.196883 16 H 2.721777 2.883529 3.369954 4.127841 4.005923 6 7 8 9 10 6 C 0.000000 7 H 1.074428 0.000000 8 H 1.071534 1.812243 0.000000 9 C 2.744380 3.482296 2.721738 0.000000 10 H 3.274509 4.060223 2.883467 1.075727 0.000000 11 C 3.150451 4.010471 3.369922 1.448500 2.164217 12 H 4.075014 5.005575 4.127785 2.148695 2.446331 13 H 3.516767 4.196922 4.005918 2.141991 3.058099 14 C 2.205002 2.564578 2.429618 1.341029 2.089047 15 H 2.564579 2.668828 2.524117 2.109460 2.429203 16 H 2.429630 2.524129 3.036487 2.108339 3.049461 11 12 13 14 15 11 C 0.000000 12 H 1.079653 0.000000 13 H 1.079425 1.781803 0.000000 14 C 2.424566 3.356723 2.703572 0.000000 15 H 3.406831 4.249683 3.767146 1.074428 0.000000 16 H 2.706353 3.737310 2.554386 1.071534 1.812245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807408 4.0204359 2.4626701 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 231.6886740197 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.634821715 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269145 -0.005137694 -0.001593156 2 1 -0.000462908 -0.000112011 0.000087717 3 6 0.032021123 0.004347942 -0.005680877 4 1 0.000572206 -0.000261928 0.000218646 5 1 -0.000002910 0.000126188 -0.000400033 6 6 -0.032435243 0.000847419 0.006266019 7 1 -0.001561937 -0.000067354 0.000308266 8 1 0.000771232 0.000257245 -0.000795924 9 6 -0.000266026 -0.005137765 0.001594556 10 1 0.000463580 -0.000111947 -0.000087797 11 6 -0.032022625 0.004339513 0.005681034 12 1 -0.000571999 -0.000261967 -0.000219342 13 1 0.000002400 0.000125468 0.000399993 14 6 0.032433634 0.000856290 -0.006266270 15 1 0.001561924 -0.000067066 -0.000308750 16 1 -0.000771595 0.000257666 0.000795918 ------------------------------------------------------------------- Cartesian Forces: Max 0.032435243 RMS 0.009579104 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 = 0.007884666 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25719 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411949 -0.027008 -0.280913 2 1 0 -1.816254 -0.009665 -1.277584 3 6 0 -0.862606 1.223261 0.238321 4 1 0 -1.291538 2.118619 -0.188177 5 1 0 -0.847505 1.286198 1.316836 6 6 0 -1.091899 -1.196528 0.275480 7 1 0 -1.334974 -2.130302 -0.196779 8 1 0 -0.776049 -1.266389 1.296564 9 6 0 1.411947 -0.026715 0.280906 10 1 0 1.816230 -0.009292 1.277585 11 6 0 0.862349 1.223448 -0.238312 12 1 0 1.291090 2.118883 0.188217 13 1 0 0.847246 1.286413 -1.316826 14 6 0 1.092158 -1.196306 -0.275486 15 1 0 1.335428 -2.130022 0.196788 16 1 0 0.776333 -1.266248 -1.296573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.461011 2.174286 0.000000 4 H 2.151003 2.447800 1.080532 0.000000 5 H 2.143807 3.057573 1.080456 1.776276 0.000000 6 C 1.334084 2.084548 2.430912 3.353361 2.703346 7 H 2.106383 2.428348 3.414502 4.249152 3.768439 8 H 2.104488 3.047560 2.706608 3.732086 2.553667 9 C 2.879241 3.584754 2.595736 3.483006 2.811052 10 H 3.584741 4.441152 3.126567 4.041620 2.962316 11 C 2.595744 3.126591 1.789595 2.333040 2.312147 12 H 3.483009 4.041643 2.333036 2.609912 2.557486 13 H 2.811076 2.962362 2.312155 2.557501 3.131829 14 C 2.763664 3.297148 3.152682 4.083915 3.529959 15 H 3.492699 4.074652 4.009686 5.010000 4.205980 16 H 2.712169 2.881123 3.352562 4.118490 3.997717 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.071101 1.813510 0.000000 9 C 2.763646 3.492683 2.712135 0.000000 10 H 3.297114 4.074619 2.881069 1.075694 0.000000 11 C 3.152674 4.009687 3.352533 1.461011 2.174277 12 H 4.083896 5.009991 4.118442 2.150997 2.447780 13 H 3.529973 4.206011 3.997710 2.143814 3.057572 14 C 2.252481 2.601829 2.442632 1.334084 2.084541 15 H 2.601831 2.699248 2.532529 2.106379 2.428331 16 H 2.442643 2.532539 3.022293 2.104492 3.047559 11 12 13 14 15 11 C 0.000000 12 H 1.080532 0.000000 13 H 1.080456 1.776277 0.000000 14 C 2.430927 3.353368 2.703380 0.000000 15 H 3.414510 4.249146 3.768471 1.074267 0.000000 16 H 2.706640 3.732116 2.553725 1.071101 1.813511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761499 4.0113730 2.4574444 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 231.6427368270 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.640973487 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 3.43D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000474367 -0.003720228 -0.001853940 2 1 -0.000580997 0.000025446 0.000120103 3 6 0.031423929 0.003597978 -0.006006943 4 1 0.000841902 -0.000223967 0.000150551 5 1 0.000370835 0.000076974 -0.000466395 6 6 -0.033107436 0.000149850 0.006697113 7 1 -0.002272413 -0.000071990 0.000508699 8 1 0.000469105 0.000165657 -0.000741432 9 6 -0.000471869 -0.003720396 0.001855180 10 1 0.000581534 0.000025542 -0.000120165 11 6 -0.031425200 0.003589874 0.006006982 12 1 -0.000841758 -0.000224080 -0.000151110 13 1 -0.000371220 0.000076303 0.000466357 14 6 0.033106223 0.000158523 -0.006697315 15 1 0.002272406 -0.000071553 -0.000509121 16 1 -0.000469410 0.000166067 0.000741436 ------------------------------------------------------------------- Cartesian Forces: Max 0.033107436 RMS 0.009580072 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= -0.0033224125 Current lowest Hessian eigenvalue = 0.0004359062 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 = 0.006455290 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57142 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411542 -0.029315 -0.282237 2 1 0 -1.821658 -0.008819 -1.276459 3 6 0 -0.840715 1.225496 0.233988 4 1 0 -1.283769 2.117376 -0.187308 5 1 0 -0.843294 1.286635 1.313573 6 6 0 -1.115675 -1.196490 0.280149 7 1 0 -1.357079 -2.130807 -0.191729 8 1 0 -0.772823 -1.265524 1.292223 9 6 0 1.411542 -0.029022 0.282231 10 1 0 1.821637 -0.008445 1.276460 11 6 0 0.840458 1.225677 -0.233979 12 1 0 1.283321 2.117640 0.187344 13 1 0 0.843032 1.286844 -1.313562 14 6 0 1.115933 -1.196262 -0.280156 15 1 0 1.357533 -2.130523 0.191735 16 1 0 0.773105 -1.265380 -1.292232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.472033 2.183399 0.000000 4 H 2.152585 2.448730 1.081313 0.000000 5 H 2.145050 3.056740 1.081318 1.771099 0.000000 6 C 1.328951 2.081346 2.437980 3.350892 2.703343 7 H 2.104145 2.428025 3.422373 4.248818 3.769459 8 H 2.101213 3.045897 2.707332 3.727478 2.553221 9 C 2.878963 3.589359 2.578527 3.477383 2.806938 10 H 3.589348 4.448707 3.114078 4.037980 2.963185 11 C 2.578534 3.114097 1.745089 2.304266 2.287718 12 H 3.477385 4.037999 2.304263 2.594285 2.545870 13 H 2.806958 2.963223 2.287724 2.545882 3.121784 14 C 2.783865 3.321458 3.155587 4.092357 3.541655 15 H 3.508205 4.094444 4.012099 5.016452 4.216530 16 H 2.705666 2.883052 3.337397 4.110307 3.989454 6 7 8 9 10 6 C 0.000000 7 H 1.074195 0.000000 8 H 1.070797 1.814437 0.000000 9 C 2.783848 3.508190 2.705637 0.000000 10 H 3.321429 4.094415 2.883006 1.075683 0.000000 11 C 3.155579 4.012099 3.337372 1.472033 2.183391 12 H 4.092340 5.016444 4.110265 2.152580 2.448713 13 H 3.541666 4.216555 3.989447 2.145055 3.056740 14 C 2.300874 2.645181 2.458571 1.328951 2.081341 15 H 2.645184 2.741562 2.549062 2.104141 2.428011 16 H 2.458581 2.549069 3.011528 2.101217 3.045896 11 12 13 14 15 11 C 0.000000 12 H 1.081313 0.000000 13 H 1.081318 1.771100 0.000000 14 C 2.437993 3.350898 2.703371 0.000000 15 H 3.422379 4.248813 3.769486 1.074195 0.000000 16 H 2.707360 3.727504 2.553270 1.070797 1.814438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718324 3.9982635 2.4508225 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 231.5793225917 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.646981164 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612839 -0.002294759 -0.001910515 2 1 -0.000657242 0.000173578 0.000154401 3 6 0.028294784 0.002529547 -0.005709074 4 1 0.001006818 -0.000174038 0.000088737 5 1 0.000642790 0.000015081 -0.000472387 6 6 -0.032126667 -0.000256940 0.006662002 7 1 -0.002896300 -0.000033212 0.000682316 8 1 0.000105150 0.000040206 -0.000640173 9 6 -0.000610919 -0.002294966 0.001911610 10 1 0.000657656 0.000173696 -0.000154450 11 6 -0.028295745 0.002522317 0.005709052 12 1 -0.001006717 -0.000174199 -0.000089195 13 1 -0.000643076 0.000014453 0.000472349 14 6 0.032125734 -0.000248745 -0.006662182 15 1 0.002896286 -0.000032638 -0.000682677 16 1 -0.000105389 0.000040620 0.000640185 ------------------------------------------------------------------- Cartesian Forces: Max 0.032126667 RMS 0.008983507 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 = 0.000008718 at pt 33 Maximum DWI gradient std dev = 0.005516726 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88563 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411063 -0.030721 -0.283650 2 1 0 -1.828004 -0.006630 -1.274959 3 6 0 -0.820306 1.227031 0.229786 4 1 0 -1.274472 2.116341 -0.186774 5 1 0 -0.836901 1.286484 1.310027 6 6 0 -1.140105 -1.196687 0.285049 7 1 0 -1.386014 -2.130788 -0.184921 8 1 0 -0.772808 -1.265750 1.288307 9 6 0 1.411064 -0.030428 0.283645 10 1 0 1.827987 -0.006255 1.274960 11 6 0 0.820047 1.227208 -0.229777 12 1 0 1.274026 2.116603 0.186806 13 1 0 0.836637 1.286687 -1.310017 14 6 0 1.140363 -1.196453 -0.285056 15 1 0 1.386468 -2.130498 0.184923 16 1 0 0.773087 -1.265602 -1.288316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.481402 2.191263 0.000000 4 H 2.153582 2.448989 1.081971 0.000000 5 H 2.145810 3.055582 1.082003 1.766507 0.000000 6 C 1.325259 2.079198 2.445350 3.349152 2.703451 7 H 2.102536 2.428083 3.430300 4.248594 3.770165 8 H 2.098503 3.044529 2.708631 3.723717 2.553131 9 C 2.878581 3.594631 2.561858 3.470161 2.800190 10 H 3.594622 4.457393 3.102714 4.033278 2.962099 11 C 2.561863 3.102730 1.703513 2.275834 2.262739 12 H 3.470163 4.033294 2.275831 2.575734 2.531152 13 H 2.800205 2.962129 2.262744 2.531162 3.108916 14 C 2.805122 3.347654 3.159519 4.100694 3.552300 15 H 3.529137 4.120061 4.018068 5.025376 4.229066 16 H 2.702739 2.889786 3.325170 4.104075 3.982034 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.070609 1.815134 0.000000 9 C 2.805107 3.529123 2.702714 0.000000 10 H 3.347629 4.120036 2.889747 1.075692 0.000000 11 C 3.159511 4.018066 3.325148 1.481402 2.191257 12 H 4.100679 5.025368 4.104040 2.153578 2.448974 13 H 3.552308 4.229085 3.982026 2.145814 3.055582 14 C 2.350650 2.695476 2.478002 1.325260 2.079194 15 H 2.695478 2.797042 2.574435 2.102533 2.428071 16 H 2.478010 2.574441 3.004792 2.098506 3.044528 11 12 13 14 15 11 C 0.000000 12 H 1.081971 0.000000 13 H 1.082003 1.766507 0.000000 14 C 2.445361 3.349158 2.703476 0.000000 15 H 3.430306 4.248589 3.770188 1.074192 0.000000 16 H 2.708655 3.723739 2.553173 1.070609 1.815135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685051 3.9793606 2.4424219 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 231.4869897721 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.652555886 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568724 -0.001138192 -0.001782424 2 1 -0.000689755 0.000302613 0.000185108 3 6 0.023387802 0.001389879 -0.004846269 4 1 0.001016964 -0.000129024 0.000055530 5 1 0.000754048 -0.000052131 -0.000416280 6 6 -0.030165207 -0.000335216 0.006253694 7 1 -0.003349018 0.000053213 0.000801805 8 1 -0.000251170 -0.000092082 -0.000518678 9 6 -0.000567300 -0.001138374 0.001783382 10 1 0.000690058 0.000302744 -0.000185146 11 6 -0.023388430 0.001383901 0.004846214 12 1 -0.001016892 -0.000129198 -0.000055905 13 1 -0.000754250 -0.000052697 0.000416244 14 6 0.030164447 -0.000327666 -0.006253863 15 1 0.003348985 0.000053892 -0.000802108 16 1 0.000250995 -0.000091663 0.000518696 ------------------------------------------------------------------- Cartesian Forces: Max 0.030165207 RMS 0.008012880 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 = 0.000006371 at pt 33 Maximum DWI gradient std dev = 0.005027036 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19979 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410685 -0.031380 -0.285074 2 1 0 -1.835272 -0.003051 -1.273044 3 6 0 -0.802211 1.227799 0.226032 4 1 0 -1.264688 2.115443 -0.186283 5 1 0 -0.829373 1.285595 1.306665 6 6 0 -1.165497 -1.196899 0.290113 7 1 0 -1.422119 -2.129855 -0.176491 8 1 0 -0.776347 -1.267252 1.284913 9 6 0 1.410687 -0.031087 0.285069 10 1 0 1.835258 -0.002675 1.273044 11 6 0 0.801952 1.227971 -0.226024 12 1 0 1.264242 2.115704 0.186311 13 1 0 0.829107 1.285793 -1.306655 14 6 0 1.165754 -1.196659 -0.290120 15 1 0 1.422572 -2.129558 0.176491 16 1 0 0.776625 -1.267100 -1.284922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.488960 2.197598 0.000000 4 H 2.154049 2.448394 1.082498 0.000000 5 H 2.146154 3.054069 1.082518 1.762680 0.000000 6 C 1.322646 2.077819 2.452599 3.347895 2.703541 7 H 2.101314 2.428255 3.438045 4.248228 3.770464 8 H 2.096336 3.043464 2.710568 3.720957 2.553490 9 C 2.878403 3.600660 2.546605 3.462282 2.791985 10 H 3.600653 4.467142 3.092982 4.028116 2.959903 11 C 2.546608 3.092995 1.666641 2.249486 2.239124 12 H 3.462283 4.028129 2.249484 2.556230 2.515451 13 H 2.791996 2.959926 2.239127 2.515458 3.095157 14 C 2.827709 3.375944 3.165011 4.109483 3.562561 15 H 3.555663 4.151714 4.027897 5.037163 4.244034 16 H 2.703891 2.901718 3.316659 4.100679 3.976406 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.070521 1.815711 0.000000 9 C 2.827696 3.555651 2.703869 0.000000 10 H 3.375923 4.151692 2.901685 1.075715 0.000000 11 C 3.165003 4.027895 3.316639 1.488960 2.197593 12 H 4.109470 5.037155 4.100648 2.154045 2.448382 13 H 3.562566 4.244048 3.976399 2.146158 3.054069 14 C 2.402375 2.753335 2.501493 1.322646 2.077815 15 H 2.753337 2.866507 2.609103 2.101311 2.428245 16 H 2.501500 2.609107 3.002628 2.096339 3.043463 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.082518 1.762680 0.000000 14 C 2.452609 3.347900 2.703561 0.000000 15 H 3.438050 4.248225 3.770483 1.074235 0.000000 16 H 2.710588 3.720976 2.553525 1.070521 1.815712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668554 3.9524272 2.4316557 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 231.3449336404 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.657532414 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245849 -0.000337244 -0.001518946 2 1 -0.000683282 0.000392943 0.000204837 3 6 0.017562767 0.000367258 -0.003592152 4 1 0.000876378 -0.000098475 0.000058781 5 1 0.000709767 -0.000119029 -0.000314414 6 6 -0.027679453 -0.000178463 0.005582584 7 1 -0.003578069 0.000178791 0.000854945 8 1 -0.000558025 -0.000207212 -0.000395525 9 6 -0.000244827 -0.000337327 0.001519771 10 1 0.000683489 0.000393078 -0.000204866 11 6 -0.017563083 0.000362720 0.003592078 12 1 -0.000876324 -0.000098627 -0.000059085 13 1 -0.000709899 -0.000119510 0.000314381 14 6 0.027678797 -0.000171640 -0.005582741 15 1 0.003578008 0.000179530 -0.000855194 16 1 0.000557907 -0.000206794 0.000395543 ------------------------------------------------------------------- Cartesian Forces: Max 0.027679453 RMS 0.006884293 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 = 0.000004338 at pt 33 Maximum DWI gradient std dev = 0.004927443 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51384 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410729 -0.031445 -0.286418 2 1 0 -1.843394 0.001839 -1.270752 3 6 0 -0.787336 1.227769 0.223076 4 1 0 -1.255701 2.114570 -0.185441 5 1 0 -0.821884 1.283791 1.303954 6 6 0 -1.192034 -1.196941 0.295238 7 1 0 -1.465078 -2.127592 -0.166777 8 1 0 -0.783756 -1.270103 1.282132 9 6 0 1.410732 -0.031153 0.286415 10 1 0 1.843382 0.002217 1.270752 11 6 0 0.787077 1.227937 -0.223067 12 1 0 1.255255 2.114829 0.185467 13 1 0 0.821616 1.283984 -1.303944 14 6 0 1.192290 -1.196695 -0.295245 15 1 0 1.465531 -2.127286 0.166774 16 1 0 0.784033 -1.269946 -1.282141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.494598 2.202200 0.000000 4 H 2.153976 2.446818 1.082899 0.000000 5 H 2.146129 3.052211 1.082880 1.759742 0.000000 6 C 1.320807 2.076937 2.459310 3.346822 2.703433 7 H 2.100262 2.428242 3.445252 4.247367 3.770183 8 H 2.094688 3.042677 2.713111 3.719209 2.554271 9 C 2.879025 3.607658 2.533850 3.454944 2.783709 10 H 3.607652 4.477897 3.085495 4.023289 2.957563 11 C 2.533853 3.085505 1.636404 2.227213 2.218934 12 H 3.454945 4.023299 2.227211 2.538203 2.501229 13 H 2.783717 2.957580 2.218936 2.501234 3.082568 14 C 2.851946 3.406388 3.172633 4.119368 3.573113 15 H 3.587590 4.189109 4.041654 5.051980 4.261559 16 H 2.709673 2.919065 3.312620 4.101002 3.973465 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.070516 1.816266 0.000000 9 C 2.851935 3.587579 2.709654 0.000000 10 H 3.406370 4.189091 2.919037 1.075741 0.000000 11 C 3.172625 4.041651 3.312603 1.494598 2.202196 12 H 4.119357 5.051973 4.100976 2.153974 2.446808 13 H 3.573116 4.261569 3.973458 2.146132 3.052211 14 C 2.456353 2.818630 2.529478 1.320808 2.076934 15 H 2.818633 2.949529 2.652937 2.100259 2.428234 16 H 2.529484 2.652940 3.005570 2.094690 3.042676 11 12 13 14 15 11 C 0.000000 12 H 1.082899 0.000000 13 H 1.082880 1.759742 0.000000 14 C 2.459318 3.346826 2.703449 0.000000 15 H 3.445256 4.247365 3.770198 1.074300 0.000000 16 H 2.713128 3.719224 2.554299 1.070516 1.816267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674485 3.9153429 2.4178935 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 231.1262325810 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.661864737 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.31D-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 -0.000377591 0.000129648 -0.001180963 2 1 -0.000647478 0.000436251 0.000207425 3 6 0.011862257 -0.000414879 -0.002232927 4 1 0.000643086 -0.000082507 0.000091956 5 1 0.000565819 -0.000179071 -0.000195584 6 6 -0.024978816 0.000075567 0.004760303 7 1 -0.003566265 0.000320160 0.000842043 8 1 -0.000793414 -0.000287074 -0.000281716 9 6 0.000378301 0.000129732 0.001181657 10 1 0.000647607 0.000436383 -0.000207445 11 6 -0.011862314 -0.000418019 0.002232845 12 1 -0.000643043 -0.000082616 -0.000092196 13 1 -0.000565891 -0.000179453 0.000195557 14 6 0.024978226 0.000081638 -0.004760444 15 1 0.003566173 0.000320907 -0.000842242 16 1 0.000793343 -0.000286668 0.000281733 ------------------------------------------------------------------- Cartesian Forces: Max 0.024978816 RMS 0.005808812 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 = 0.000002423 at pt 33 Maximum DWI gradient std dev = 0.005025003 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82778 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411634 -0.031076 -0.287586 2 1 0 -1.852204 0.007780 -1.268229 3 6 0 -0.776232 1.226985 0.221163 4 1 0 -1.248602 2.113625 -0.183859 5 1 0 -0.815395 1.280947 1.302230 6 6 0 -1.219575 -1.196694 0.300253 7 1 0 -1.513386 -2.123729 -0.156390 8 1 0 -0.795137 -1.274167 1.280043 9 6 0 1.411637 -0.030783 0.287583 10 1 0 1.852193 0.008160 1.268229 11 6 0 0.775973 1.227150 -0.221154 12 1 0 1.248157 2.113883 0.183881 13 1 0 0.815127 1.281135 -1.302221 14 6 0 1.219831 -1.196441 -0.300260 15 1 0 1.513838 -2.123413 0.156385 16 1 0 0.795413 -1.274005 -1.280052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.498425 2.205099 0.000000 4 H 2.153388 2.444335 1.083193 0.000000 5 H 2.145791 3.050112 1.083122 1.757692 0.000000 6 C 1.319510 2.076322 2.465163 3.345657 2.702966 7 H 2.099229 2.427821 3.451555 4.245708 3.769163 8 H 2.093514 3.042115 2.716127 3.718303 2.555291 9 C 2.881263 3.615894 2.524512 3.449292 2.776655 10 H 3.615890 4.489562 3.080665 4.019511 2.955870 11 C 2.524513 3.080672 1.613996 2.210460 2.203643 12 H 3.449292 4.019518 2.210459 2.523696 2.490529 13 H 2.776661 2.955882 2.203645 2.490532 3.072746 14 C 2.877992 3.438678 3.182631 4.130768 3.584350 15 H 3.623999 4.231045 4.058791 5.069451 4.281116 16 H 2.720463 2.941596 3.313407 4.105566 3.973747 6 7 8 9 10 6 C 0.000000 7 H 1.074356 0.000000 8 H 1.070579 1.816859 0.000000 9 C 2.877983 3.623989 2.720447 0.000000 10 H 3.438664 4.231029 2.941574 1.075766 0.000000 11 C 3.182624 4.058787 3.313392 1.498426 2.205096 12 H 4.130759 5.069444 4.105546 2.153386 2.444328 13 H 3.584351 4.281122 3.973740 2.145794 3.050112 14 C 2.512233 2.889816 2.561932 1.319510 2.076319 15 H 2.889818 3.043338 2.704661 2.099228 2.427815 16 H 2.561936 2.704663 3.013957 2.093516 3.042115 11 12 13 14 15 11 C 0.000000 12 H 1.083193 0.000000 13 H 1.083122 1.757693 0.000000 14 C 2.465170 3.345660 2.702979 0.000000 15 H 3.451558 4.245706 3.769175 1.074356 0.000000 16 H 2.716140 3.718314 2.555312 1.070579 1.816860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705862 3.8673979 2.4008494 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 230.8113690875 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.665607688 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 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 -0.001197443 0.000349455 -0.000832323 2 1 -0.000595526 0.000437358 0.000191844 3 6 0.007278854 -0.000918789 -0.001073904 4 1 0.000406262 -0.000074780 0.000138320 5 1 0.000401295 -0.000225112 -0.000091274 6 6 -0.022288557 0.000311666 0.003899635 7 1 -0.003345249 0.000441227 0.000773611 8 1 -0.000948499 -0.000323272 -0.000184519 9 6 0.001197921 0.000349743 0.000832888 10 1 0.000595594 0.000437483 -0.000191857 11 6 -0.007278721 -0.000920790 0.001073819 12 1 -0.000406225 -0.000074844 -0.000138504 13 1 -0.000401320 -0.000225398 0.000091253 14 6 0.022288023 0.000317009 -0.003899757 15 1 0.003345130 0.000441933 -0.000773764 16 1 0.000948462 -0.000322888 0.000184531 ------------------------------------------------------------------- Cartesian Forces: Max 0.022288557 RMS 0.004930005 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 = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.005248889 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14172 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413783 -0.030415 -0.288502 2 1 0 -1.861469 0.014407 -1.265687 3 6 0 -0.768614 1.225564 0.220295 4 1 0 -1.243695 2.112586 -0.181294 5 1 0 -0.810235 1.277076 1.301552 6 6 0 -1.247718 -1.196123 0.304968 7 1 0 -1.564565 -2.118317 -0.146087 8 1 0 -0.810197 -1.279083 1.278665 9 6 0 1.413787 -0.030122 0.288500 10 1 0 1.861459 0.014789 1.265687 11 6 0 0.768355 1.225727 -0.220286 12 1 0 1.243250 2.112844 0.181314 13 1 0 0.809967 1.277260 -1.301543 14 6 0 1.247973 -1.195863 -0.304976 15 1 0 1.565015 -2.117990 0.146079 16 1 0 0.810473 -1.278914 -1.278674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.500867 2.206666 0.000000 4 H 2.152412 2.441293 1.083413 0.000000 5 H 2.145244 3.047973 1.083283 1.756359 0.000000 6 C 1.318583 2.075821 2.470077 3.344253 2.702089 7 H 2.098178 2.426967 3.456778 4.243199 3.767408 8 H 2.092726 3.041713 2.719400 3.717905 2.556261 9 C 2.885842 3.625573 2.518784 3.445884 2.771518 10 H 3.625570 4.502005 3.078329 4.017025 2.955098 11 C 2.518784 3.078333 1.598871 2.199179 2.193302 12 H 3.445883 4.017030 2.199178 2.513241 2.483997 13 H 2.771521 2.955107 2.193304 2.484000 3.066130 14 C 2.905768 3.472225 3.194658 4.143615 3.596189 15 H 3.663341 4.275628 4.078074 5.088595 4.301558 16 H 2.736148 2.968522 3.318560 4.114138 3.977103 6 7 8 9 10 6 C 0.000000 7 H 1.074376 0.000000 8 H 1.070697 1.817499 0.000000 9 C 2.905760 3.663333 2.736135 0.000000 10 H 3.472214 4.275615 2.968504 1.075789 0.000000 11 C 3.194652 4.078070 3.318547 1.500867 2.206664 12 H 4.143606 5.088589 4.114121 2.152411 2.441287 13 H 3.596188 4.301561 3.977096 2.145246 3.047973 14 C 2.569145 2.964209 2.598251 1.318583 2.075819 15 H 2.964212 3.143189 2.761911 2.098177 2.426962 16 H 2.598255 2.761912 3.027632 2.092727 3.041713 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083283 1.756359 0.000000 14 C 2.470082 3.344255 2.702098 0.000000 15 H 3.456781 4.243197 3.767417 1.074376 0.000000 16 H 2.719410 3.717914 2.556277 1.070698 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762291 3.8101250 2.3808729 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 230.4030283810 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.668861048 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002011358 0.000435499 -0.000525265 2 1 -0.000539275 0.000412494 0.000164232 3 6 0.004242924 -0.001199072 -0.000271357 4 1 0.000234281 -0.000068385 0.000181069 5 1 0.000275739 -0.000253646 -0.000019031 6 6 -0.019757342 0.000480448 0.003098258 7 1 -0.002994255 0.000511150 0.000668319 8 1 -0.001027276 -0.000320889 -0.000109360 9 6 0.002011664 0.000435979 0.000525709 10 1 0.000539299 0.000412610 -0.000164238 11 6 -0.004242669 -0.001200291 0.000271273 12 1 -0.000234250 -0.000068417 -0.000181205 13 1 -0.000275731 -0.000253852 0.000019016 14 6 0.019756865 0.000485120 -0.003098355 15 1 0.002994120 0.000511785 -0.000668432 16 1 0.001027263 -0.000320534 0.000109367 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757342 RMS 0.004261097 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 = 0.005696893 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45577 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417345 -0.029551 -0.289143 2 1 0 -1.871001 0.021439 -1.263297 3 6 0 -0.763535 1.223621 0.220281 4 1 0 -1.240454 2.111504 -0.177686 5 1 0 -0.806076 1.272282 1.301751 6 6 0 -1.276096 -1.195254 0.309254 7 1 0 -1.616300 -2.111668 -0.136485 8 1 0 -0.828360 -1.284423 1.277926 9 6 0 1.417349 -0.029256 0.289141 10 1 0 1.870991 0.021823 1.263297 11 6 0 0.763277 1.223782 -0.220273 12 1 0 1.240009 2.111761 0.177704 13 1 0 0.805808 1.272463 -1.301742 14 6 0 1.276350 -1.194988 -0.309261 15 1 0 1.616748 -2.111330 0.136476 16 1 0 0.828636 -1.284249 -1.277935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.502470 2.207425 0.000000 4 H 2.151239 2.438137 1.083590 0.000000 5 H 2.144612 3.046004 1.083400 1.755481 0.000000 6 C 1.317913 2.075372 2.474185 3.342609 2.700871 7 H 2.097165 2.425845 3.461018 4.240064 3.765117 8 H 2.092202 3.041412 2.722700 3.717654 2.556913 9 C 2.893078 3.636740 2.516087 3.444517 2.768212 10 H 3.636738 4.515106 3.077812 4.015506 2.954964 11 C 2.516087 3.077815 1.589101 2.191985 2.186727 12 H 3.444516 4.015510 2.191985 2.505793 2.480861 13 H 2.768214 2.954970 2.186728 2.480863 3.062082 14 C 2.935071 3.506522 3.207992 4.157463 3.608223 15 H 3.704143 4.321165 4.098130 5.108291 4.321664 16 H 2.756158 2.998845 3.327021 4.125872 3.982827 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 2.935064 3.704136 2.756147 0.000000 10 H 3.506513 4.321154 2.998831 1.075816 0.000000 11 C 3.207986 4.098126 3.327010 1.502471 2.207423 12 H 4.157456 5.108285 4.125858 2.151238 2.438133 13 H 3.608222 4.321664 3.982821 2.144613 3.046004 14 C 2.626317 3.039339 2.637606 1.317913 2.075371 15 H 3.039341 3.244551 2.822276 2.097164 2.425842 16 H 2.637609 2.822276 3.045991 2.092203 3.041412 11 12 13 14 15 11 C 0.000000 12 H 1.083590 0.000000 13 H 1.083400 1.755481 0.000000 14 C 2.474189 3.342610 2.700878 0.000000 15 H 3.461020 4.240063 3.765123 1.074354 0.000000 16 H 2.722708 3.717660 2.556925 1.070861 1.818170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841605 3.7463808 2.3587400 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 229.9234792893 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.671712890 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002640565 0.000473418 -0.000284321 2 1 -0.000483919 0.000379163 0.000133782 3 6 0.002513805 -0.001347767 0.000214325 4 1 0.000139869 -0.000060719 0.000212818 5 1 0.000204187 -0.000267526 0.000023630 6 6 -0.017449182 0.000589009 0.002408827 7 1 -0.002600963 0.000526579 0.000548543 8 1 -0.001045081 -0.000294543 -0.000057331 9 6 0.002640744 0.000474041 0.000284657 10 1 0.000483912 0.000379268 -0.000133781 11 6 -0.002513476 -0.001348507 -0.000214404 12 1 -0.000139843 -0.000060735 -0.000212915 13 1 -0.000204156 -0.000267673 -0.000023641 14 6 0.017448760 0.000593080 -0.002408900 15 1 0.002600826 0.000527132 -0.000548622 16 1 0.001045083 -0.000294220 0.000057333 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449182 RMS 0.003737102 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 = 0.006134753 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 3.76997 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422253 -0.028508 -0.289523 2 1 0 -1.880656 0.028775 -1.261140 3 6 0 -0.760000 1.221214 0.220922 4 1 0 -1.238094 2.110439 -0.173045 5 1 0 -0.802337 1.266652 1.302633 6 6 0 -1.304507 -1.194124 0.313054 7 1 0 -1.667159 -2.104144 -0.127940 8 1 0 -0.849030 -1.289865 1.277699 9 6 0 1.422257 -0.028213 0.289522 10 1 0 1.880646 0.029161 1.261140 11 6 0 0.759742 1.221375 -0.220914 12 1 0 1.237650 2.110696 0.173061 13 1 0 0.802070 1.266830 -1.302625 14 6 0 1.304761 -1.193850 -0.313061 15 1 0 1.667605 -2.103795 0.127930 16 1 0 0.849305 -1.289685 -1.277707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.503642 2.207779 0.000000 4 H 2.150018 2.435192 1.083746 0.000000 5 H 2.143990 3.044346 1.083492 1.754847 0.000000 6 C 1.317430 2.074973 2.477667 3.340784 2.699418 7 H 2.096271 2.424678 3.464484 4.236607 3.762542 8 H 2.091839 3.041178 2.725844 3.717270 2.557065 9 C 2.902849 3.649251 2.515555 3.444599 2.766205 10 H 3.649249 4.528717 3.078320 4.014367 2.954911 11 C 2.515555 3.078321 1.582667 2.187253 2.182507 12 H 3.444599 4.014369 2.187252 2.499819 2.479897 13 H 2.766205 2.954915 2.182508 2.479898 3.059656 14 C 2.965667 3.541263 3.221942 4.171815 3.620000 15 H 3.745438 4.366637 4.117960 5.127713 4.340559 16 H 2.779758 3.031715 3.337719 4.139850 3.990105 6 7 8 9 10 6 C 0.000000 7 H 1.074304 0.000000 8 H 1.071058 1.818847 0.000000 9 C 2.965661 3.745431 2.779749 0.000000 10 H 3.541255 4.366629 3.031704 1.075850 0.000000 11 C 3.221937 4.117956 3.337711 1.503642 2.207778 12 H 4.171809 5.127708 4.139840 2.150017 2.435189 13 H 3.619997 4.340558 3.990099 2.143991 3.044346 14 C 2.683337 3.113713 2.679281 1.317430 2.074972 15 H 3.113715 3.344565 2.884077 2.096270 2.424675 16 H 2.679284 2.884077 3.068296 2.091840 3.041178 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754847 0.000000 14 C 2.477670 3.340785 2.699423 0.000000 15 H 3.464486 4.236606 3.762546 1.074304 0.000000 16 H 2.725849 3.717275 2.557073 1.071058 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942103 3.6789052 2.3352613 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 229.4000396447 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.674224147 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003011104 0.000499928 -0.000108679 2 1 -0.000429098 0.000347129 0.000106437 3 6 0.001604914 -0.001429078 0.000502774 4 1 0.000098720 -0.000052999 0.000235173 5 1 0.000172560 -0.000272920 0.000047808 6 6 -0.015372245 0.000658547 0.001839769 7 1 -0.002224079 0.000505856 0.000432477 8 1 -0.001021319 -0.000258722 -0.000024435 9 6 0.003011190 0.000500632 0.000108924 10 1 0.000429070 0.000347223 -0.000106432 11 6 -0.001604544 -0.001429540 -0.000502845 12 1 -0.000098699 -0.000053009 -0.000235240 13 1 -0.000172515 -0.000273026 -0.000047816 14 6 0.015371873 0.000662085 -0.001839819 15 1 0.002223947 0.000506327 -0.000432529 16 1 0.001021329 -0.000258432 0.000024434 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372245 RMS 0.003299694 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 = 0.006333739 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08424 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428299 -0.027280 -0.289673 2 1 0 -1.890274 0.036424 -1.259241 3 6 0 -0.757310 1.218365 0.222108 4 1 0 -1.236033 2.109418 -0.167336 5 1 0 -0.798517 1.260192 1.304089 6 6 0 -1.332858 -1.192753 0.316361 7 1 0 -1.716501 -2.096007 -0.120615 8 1 0 -0.871726 -1.295235 1.277863 9 6 0 1.428303 -0.026983 0.289672 10 1 0 1.890263 0.036812 1.259242 11 6 0 0.757053 1.218525 -0.222100 12 1 0 1.235590 2.109675 0.167351 13 1 0 0.798252 1.260369 -1.304080 14 6 0 1.333111 -1.192473 -0.316368 15 1 0 1.716945 -2.095647 0.120603 16 1 0 0.872002 -1.295048 -1.277872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.504585 2.207938 0.000000 4 H 2.148816 2.432610 1.083890 0.000000 5 H 2.143428 3.043058 1.083572 1.754336 0.000000 6 C 1.317085 2.074635 2.480651 3.338813 2.697789 7 H 2.095536 2.423619 3.467357 4.233040 3.759859 8 H 2.091567 3.040996 2.728716 3.716582 2.556610 9 C 2.914758 3.662800 2.516418 3.445541 2.764885 10 H 3.662799 4.542600 3.079182 4.013048 2.954355 11 C 2.516418 3.079183 1.578169 2.183823 2.179630 12 H 3.445540 4.013049 2.183823 2.494181 2.480199 13 H 2.764885 2.954357 2.179631 2.480199 3.058139 14 C 2.997294 3.576228 3.236041 4.186311 3.631155 15 H 3.786691 4.411545 4.137018 5.146413 4.357734 16 H 2.806272 3.066486 3.349903 4.155418 3.998301 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 2.997289 3.786685 2.806264 0.000000 10 H 3.576222 4.411538 3.066477 1.075892 0.000000 11 C 3.236036 4.137014 3.349896 1.504585 2.207937 12 H 4.186306 5.146409 4.155410 2.148815 2.432608 13 H 3.631152 4.357732 3.998296 2.143428 3.043058 14 C 2.740025 3.186664 2.722764 1.317085 2.074634 15 H 3.186666 3.441909 2.946376 2.095536 2.423617 16 H 2.722766 2.946376 3.093925 2.091567 3.040995 11 12 13 14 15 11 C 0.000000 12 H 1.083890 0.000000 13 H 1.083572 1.754336 0.000000 14 C 2.480653 3.338814 2.697793 0.000000 15 H 3.467358 4.233039 3.759862 1.074242 0.000000 16 H 2.728721 3.716585 2.556615 1.071276 1.819511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6062970 3.6097411 2.3110912 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 228.8555083512 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.676438253 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003137889 0.000520689 0.000014190 2 1 -0.000373116 0.000318623 0.000083619 3 6 0.001129361 -0.001467710 0.000691377 4 1 0.000083155 -0.000046877 0.000252480 5 1 0.000162711 -0.000274807 0.000062441 6 6 -0.013514720 0.000701952 0.001378866 7 1 -0.001889084 0.000468516 0.000329634 8 1 -0.000973118 -0.000222462 -0.000004766 9 6 0.003137907 0.000521418 -0.000014019 10 1 0.000373076 0.000318704 -0.000083612 11 6 -0.001128975 -0.001468008 -0.000691439 12 1 -0.000083138 -0.000046886 -0.000252524 13 1 -0.000162657 -0.000274885 -0.000062447 14 6 0.013514391 0.000705021 -0.001378898 15 1 0.001888962 0.000468915 -0.000329666 16 1 0.000973134 -0.000222204 0.000004763 ------------------------------------------------------------------- Cartesian Forces: Max 0.013514720 RMS 0.002918225 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 = 0.006343350 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39854 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435215 -0.025854 -0.289623 2 1 0 -1.899641 0.044419 -1.257617 3 6 0 -0.755059 1.215084 0.223816 4 1 0 -1.233984 2.108441 -0.160454 5 1 0 -0.794270 1.252843 1.306092 6 6 0 -1.361104 -1.191157 0.319185 7 1 0 -1.764140 -2.087413 -0.114569 8 1 0 -0.896122 -1.300464 1.278334 9 6 0 1.435220 -0.025556 0.289622 10 1 0 1.899629 0.044809 1.257618 11 6 0 0.754803 1.215243 -0.223808 12 1 0 1.233542 2.108697 0.160468 13 1 0 0.794006 1.253017 -1.306084 14 6 0 1.361356 -1.190871 -0.319193 15 1 0 1.764582 -2.087044 0.114557 16 1 0 0.896398 -1.300271 -1.278343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.505377 2.207979 0.000000 4 H 2.147649 2.430442 1.084029 0.000000 5 H 2.142938 3.042160 1.083644 1.753897 0.000000 6 C 1.316840 2.074362 2.483220 3.336698 2.696001 7 H 2.094961 2.422732 3.469761 4.229463 3.757158 8 H 2.091349 3.040857 2.731280 3.715494 2.555488 9 C 2.928297 3.676975 2.518102 3.446906 2.763718 10 H 3.676974 4.556409 3.079880 4.011114 2.952759 11 C 2.518101 3.079880 1.574817 2.181075 2.177530 12 H 3.446905 4.011115 2.181075 2.488308 2.481323 13 H 2.763718 2.952760 2.177530 2.481323 3.057137 14 C 3.029678 3.611188 3.250029 4.200767 3.641429 15 H 3.827606 4.455618 4.155066 5.164216 4.372907 16 H 2.835159 3.102654 3.363154 4.172232 4.007001 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 3.029674 3.827601 2.835153 0.000000 10 H 3.611184 4.455612 3.102646 1.075938 0.000000 11 C 3.250025 4.155063 3.363148 1.505378 2.207978 12 H 4.200763 5.164212 4.172226 2.147648 2.430441 13 H 3.641426 4.372905 4.006996 2.142938 3.042160 14 C 2.796303 3.257972 2.767726 1.316841 2.074361 15 H 3.257974 3.536153 3.008725 2.094960 2.422731 16 H 2.767728 3.008725 3.122455 2.091349 3.040857 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083644 1.753897 0.000000 14 C 2.483221 3.336699 2.696002 0.000000 15 H 3.469762 4.229463 3.757160 1.074177 0.000000 16 H 2.731283 3.715496 2.555492 1.071505 1.820144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203518 3.5402800 2.2867056 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 228.3059061656 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.678390041 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 1.04D-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 -0.003075784 0.000531761 0.000098908 2 1 -0.000315378 0.000292664 0.000064597 3 6 0.000867516 -0.001469489 0.000831848 4 1 0.000076445 -0.000042886 0.000267543 5 1 0.000162709 -0.000275358 0.000071977 6 6 -0.011860769 0.000724744 0.001009369 7 1 -0.001600895 0.000426350 0.000242536 8 1 -0.000913007 -0.000189652 0.000006722 9 6 0.003075757 0.000532470 -0.000098793 10 1 0.000315330 0.000292732 -0.000064590 11 6 -0.000867130 -0.001469690 -0.000831899 12 1 -0.000076431 -0.000042894 -0.000267571 13 1 -0.000162649 -0.000275418 -0.000071981 14 6 0.011860476 0.000727403 -0.001009387 15 1 0.001600785 0.000426686 -0.000242553 16 1 0.000913027 -0.000189423 -0.000006726 ------------------------------------------------------------------- Cartesian Forces: Max 0.011860769 RMS 0.002578975 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 = 0.006288384 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71287 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442733 -0.024229 -0.289396 2 1 0 -1.908491 0.052777 -1.256293 3 6 0 -0.753017 1.211394 0.226073 4 1 0 -1.231859 2.107495 -0.152242 5 1 0 -0.789360 1.244513 1.308668 6 6 0 -1.389218 -1.189346 0.321547 7 1 0 -1.810080 -2.078450 -0.109833 8 1 0 -0.922019 -1.305544 1.279067 9 6 0 1.442737 -0.023929 0.289396 10 1 0 1.908477 0.053168 1.256294 11 6 0 0.752762 1.211553 -0.226065 12 1 0 1.231417 2.107752 0.152256 13 1 0 0.789097 1.244686 -1.308660 14 6 0 1.389470 -1.189053 -0.321555 15 1 0 1.810520 -2.078071 0.109820 16 1 0 0.922297 -1.305345 -1.279076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.506048 2.207922 0.000000 4 H 2.146515 2.428709 1.084163 0.000000 5 H 2.142524 3.041663 1.083712 1.753512 0.000000 6 C 1.316667 2.074148 2.485441 3.334426 2.694050 7 H 2.094519 2.422021 3.471785 4.225906 3.754477 8 H 2.091169 3.040759 2.733557 3.713958 2.553676 9 C 2.942948 3.691310 2.520193 3.448403 2.762267 10 H 3.691309 4.569720 3.080000 4.008235 2.949639 11 C 2.520192 3.080000 1.572196 2.178735 2.175921 12 H 3.448402 4.008236 2.178735 2.482025 2.483145 13 H 2.762266 2.949639 2.175921 2.483145 3.056458 14 C 3.062552 3.645877 3.263785 4.215123 3.650639 15 H 3.867984 4.498646 4.172028 5.181092 4.385906 16 H 2.866024 3.139804 3.377295 4.190181 4.015963 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 3.062549 3.867979 2.866019 0.000000 10 H 3.645873 4.498641 3.139798 1.075988 0.000000 11 C 3.263782 4.172025 3.377291 1.506048 2.207922 12 H 4.215120 5.181089 4.190176 2.146515 2.428708 13 H 3.650636 4.385903 4.015959 2.142525 3.041664 14 C 2.852138 3.327608 2.813991 1.316667 2.074148 15 H 3.327609 3.627257 3.070946 2.094519 2.422020 16 H 2.813992 3.070946 3.153665 2.091169 3.040759 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753512 0.000000 14 C 2.485442 3.334426 2.694051 0.000000 15 H 3.471785 4.225905 3.754478 1.074114 0.000000 16 H 2.733559 3.713959 2.553678 1.071738 1.820736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362658 3.4714629 2.2624405 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 227.7617116806 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.680109507 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.33D-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= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.06D-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 -0.002885214 0.000529954 0.000158003 2 1 -0.000256736 0.000267938 0.000048508 3 6 0.000713370 -0.001438072 0.000944065 4 1 0.000071720 -0.000040902 0.000280891 5 1 0.000166334 -0.000274738 0.000077844 6 6 -0.010393749 0.000730677 0.000715740 7 1 -0.001355803 0.000384631 0.000170296 8 1 -0.000848998 -0.000161141 0.000013376 9 6 0.002885159 0.000530615 -0.000157929 10 1 0.000256687 0.000267994 -0.000048502 11 6 -0.000712999 -0.001438215 -0.000944107 12 1 -0.000071708 -0.000040911 -0.000280908 13 1 -0.000166273 -0.000274787 -0.000077847 14 6 0.010393488 0.000732980 -0.000715748 15 1 0.001355705 0.000384914 -0.000170304 16 1 0.000849018 -0.000160937 -0.000013380 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393749 RMS 0.002275511 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 = 0.006257944 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02720 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450603 -0.022409 -0.289005 2 1 0 -1.916528 0.061481 -1.255308 3 6 0 -0.751051 1.207326 0.228922 4 1 0 -1.229662 2.106568 -0.142544 5 1 0 -0.783621 1.235118 1.311851 6 6 0 -1.417187 -1.187331 0.323469 7 1 0 -1.854381 -2.069170 -0.106425 8 1 0 -0.949320 -1.310484 1.280054 9 6 0 1.450606 -0.022107 0.289005 10 1 0 1.916513 0.061875 1.255309 11 6 0 0.750797 1.207484 -0.228914 12 1 0 1.229220 2.106824 0.142557 13 1 0 0.783361 1.235290 -1.311843 14 6 0 1.417438 -1.187032 -0.323477 15 1 0 1.854818 -2.068781 0.106413 16 1 0 0.949598 -1.310279 -1.280063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.506608 2.207767 0.000000 4 H 2.145415 2.427428 1.084293 0.000000 5 H 2.142190 3.041579 1.083775 1.753180 0.000000 6 C 1.316543 2.073984 2.487380 3.331982 2.691945 7 H 2.094183 2.421460 3.473503 4.222365 3.751847 8 H 2.091021 3.040697 2.735610 3.711957 2.551188 9 C 2.958228 3.705331 2.522382 3.449831 2.760181 10 H 3.705331 4.582073 3.079192 4.004145 2.944557 11 C 2.522381 3.079193 1.570083 2.176702 2.174663 12 H 3.449830 4.004146 2.176702 2.475356 2.485689 13 H 2.760180 2.944558 2.174662 2.485689 3.056010 14 C 3.095673 3.680003 3.277261 4.229383 3.658657 15 H 3.907659 4.540413 4.187892 5.197070 4.396611 16 H 2.898580 3.177580 3.392282 4.209272 4.025060 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 3.095670 3.907656 2.898576 0.000000 10 H 3.679999 4.540409 3.177574 1.076041 0.000000 11 C 3.277259 4.187890 3.392278 1.506608 2.207766 12 H 4.229381 5.197068 4.209268 2.145415 2.427428 13 H 3.658654 4.396609 4.025057 2.142190 3.041579 14 C 2.907514 3.395597 2.861485 1.316543 2.073984 15 H 3.395598 3.715300 3.132992 2.094183 2.421459 16 H 2.861486 3.132992 3.187489 2.091021 3.040697 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753180 0.000000 14 C 2.487381 3.331982 2.691945 0.000000 15 H 3.473503 4.222364 3.751847 1.074052 0.000000 16 H 2.735611 3.711957 2.551189 1.071970 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538929 3.4039447 2.2385378 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 227.2298168345 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.681623282 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.33D-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= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.07D-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 -0.002617909 0.000514767 0.000200432 2 1 -0.000199028 0.000243646 0.000035050 3 6 0.000617347 -0.001379686 0.001032359 4 1 0.000067224 -0.000040738 0.000291688 5 1 0.000170385 -0.000272336 0.000080113 6 6 -0.009096561 0.000723981 0.000485046 7 1 -0.001147985 0.000345361 0.000111173 8 1 -0.000785552 -0.000136442 0.000017000 9 6 0.002617837 0.000515363 -0.000200387 10 1 0.000198980 0.000243689 -0.000035045 11 6 -0.000617000 -0.001379795 -0.001032392 12 1 -0.000067213 -0.000040747 -0.000291697 13 1 -0.000170323 -0.000272378 -0.000080116 14 6 0.009096327 0.000725975 -0.000485047 15 1 0.001147899 0.000345600 -0.000111175 16 1 0.000785571 -0.000136260 -0.000017004 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096561 RMS 0.002004181 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 = 0.006314452 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34153 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458602 -0.020408 -0.288456 2 1 0 -1.923465 0.070490 -1.254698 3 6 0 -0.749070 1.202918 0.232402 4 1 0 -1.227425 2.105641 -0.131235 5 1 0 -0.776939 1.224603 1.315662 6 6 0 -1.444994 -1.185123 0.324979 7 1 0 -1.897107 -2.059608 -0.104359 8 1 0 -0.977978 -1.315293 1.281306 9 6 0 1.458606 -0.020104 0.288456 10 1 0 1.923449 0.070885 1.254699 11 6 0 0.748817 1.203076 -0.232394 12 1 0 1.226983 2.105897 0.131248 13 1 0 0.776682 1.224773 -1.315654 14 6 0 1.445244 -1.184818 -0.324987 15 1 0 1.897541 -2.059210 0.104346 16 1 0 0.978257 -1.315080 -1.281315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.507068 2.207501 0.000000 4 H 2.144352 2.426619 1.084419 0.000000 5 H 2.141941 3.041915 1.083836 1.752905 0.000000 6 C 1.316453 2.073856 2.489100 3.329354 2.689708 7 H 2.093923 2.421011 3.474977 4.218826 3.749303 8 H 2.090904 3.040667 2.737514 3.709486 2.548071 9 C 2.973707 3.718593 2.524432 3.451043 2.757193 10 H 3.718592 4.593019 3.077165 3.998631 2.937155 11 C 2.524432 3.077166 1.568344 2.174947 2.173678 12 H 3.451042 3.998631 2.174947 2.468404 2.489021 13 H 2.757192 2.937155 2.173678 2.489020 3.055743 14 C 3.128819 3.713269 3.290438 4.243563 3.665398 15 H 3.946481 4.580689 4.202669 5.212188 4.404948 16 H 2.932615 3.215666 3.408125 4.229546 4.034228 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 3.128817 3.946478 2.932611 0.000000 10 H 3.713266 4.580686 3.215661 1.076096 0.000000 11 C 3.290436 4.202667 3.408121 1.507068 2.207501 12 H 4.243561 5.212186 4.229543 2.144352 2.426619 13 H 3.665395 4.404945 4.034225 2.141941 3.041915 14 C 2.962420 3.461971 2.910191 1.316453 2.073856 15 H 3.461972 3.800383 3.194881 2.093923 2.421010 16 H 2.910192 3.194881 3.223955 2.090904 3.040667 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752905 0.000000 14 C 2.489100 3.329353 2.689708 0.000000 15 H 3.474978 4.218826 3.749303 1.073993 0.000000 16 H 2.737515 3.709486 2.548072 1.072198 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730770 3.3381907 2.2151782 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 226.7149834128 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.682955279 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314110 0.000487318 0.000231518 2 1 -0.000144488 0.000219454 0.000024392 3 6 0.000554192 -0.001301899 0.001095056 4 1 0.000063045 -0.000042268 0.000298662 5 1 0.000172971 -0.000267476 0.000078482 6 6 -0.007952197 0.000709002 0.000307003 7 1 -0.000971923 0.000309298 0.000063700 8 1 -0.000724688 -0.000114682 0.000018333 9 6 0.002314033 0.000487841 -0.000231491 10 1 0.000144443 0.000219485 -0.000024388 11 6 -0.000553874 -0.001301990 -0.001095081 12 1 -0.000063034 -0.000042277 -0.000298666 13 1 -0.000172911 -0.000267514 -0.000078484 14 6 0.007951987 0.000710727 -0.000307000 15 1 0.000971848 0.000309500 -0.000063700 16 1 0.000724706 -0.000114518 -0.000018336 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952197 RMS 0.001762297 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 = 0.006525996 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65586 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466547 -0.018248 -0.287749 2 1 0 -1.929063 0.079736 -1.254489 3 6 0 -0.747014 1.198206 0.236529 4 1 0 -1.225175 2.104691 -0.118261 5 1 0 -0.769257 1.212953 1.320094 6 6 0 -1.472623 -1.182726 0.326111 7 1 0 -1.938322 -2.049790 -0.103618 8 1 0 -1.007962 -1.319959 1.282845 9 6 0 1.466550 -0.017942 0.287749 10 1 0 1.929044 0.080132 1.254491 11 6 0 0.746762 1.198363 -0.236522 12 1 0 1.224733 2.104946 0.118273 13 1 0 0.769002 1.213122 -1.320086 14 6 0 1.472872 -1.182415 -0.326118 15 1 0 1.938754 -2.049384 0.103605 16 1 0 1.008242 -1.319740 -1.282854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.507433 2.207113 0.000000 4 H 2.143328 2.426296 1.084541 0.000000 5 H 2.141781 3.042665 1.083893 1.752690 0.000000 6 C 1.316385 2.073752 2.490656 3.326530 2.687379 7 H 2.093715 2.420635 3.476261 4.215270 3.746887 8 H 2.090817 3.040665 2.739348 3.706549 2.544408 9 C 2.989022 3.730714 2.526164 3.451926 2.753120 10 H 3.730713 4.602170 3.073698 3.991538 2.927185 11 C 2.526163 3.073698 1.566889 2.173465 2.172919 12 H 3.451926 3.991539 2.173465 2.461300 2.493195 13 H 2.753120 2.927186 2.172919 2.493195 3.055616 14 C 3.161794 3.745406 3.303305 4.257667 3.670824 15 H 3.984312 4.619262 4.216379 5.226472 4.410897 16 H 2.967945 3.253782 3.424836 4.251018 4.043436 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072419 1.822224 0.000000 9 C 3.161792 3.984310 2.967941 0.000000 10 H 3.745403 4.619259 3.253777 1.076155 0.000000 11 C 3.303303 4.216378 3.424833 1.507433 2.207113 12 H 4.257666 5.226470 4.251016 2.143328 2.426296 13 H 3.670822 4.410895 4.043433 2.141781 3.042665 14 C 3.016844 3.526768 2.960105 1.316385 2.073751 15 H 3.526769 3.882610 3.256655 2.093714 2.420635 16 H 2.960107 3.256656 3.263111 2.090818 3.040665 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083893 1.752690 0.000000 14 C 2.490657 3.326530 2.687379 0.000000 15 H 3.476261 4.215270 3.746887 1.073938 0.000000 16 H 2.739348 3.706549 2.544408 1.072419 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936782 3.2745194 2.1924943 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 226.2205691981 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.684126948 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 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= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.002003706 0.000449258 0.000253796 2 1 -0.000095265 0.000195300 0.000016857 3 6 0.000509159 -0.001211777 0.001128889 4 1 0.000059630 -0.000045321 0.000300603 5 1 0.000172829 -0.000259637 0.000072780 6 6 -0.006944304 0.000689361 0.000173545 7 1 -0.000822898 0.000276764 0.000026868 8 1 -0.000666932 -0.000095027 0.000017567 9 6 0.002003629 0.000449709 -0.000253782 10 1 0.000095225 0.000195321 -0.000016855 11 6 -0.000508871 -0.001211858 -0.001128907 12 1 -0.000059620 -0.000045329 -0.000300605 13 1 -0.000172771 -0.000259673 -0.000072782 14 6 0.006944114 0.000690855 -0.000173539 15 1 0.000822832 0.000276934 -0.000026866 16 1 0.000666948 -0.000094880 -0.000017569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944304 RMS 0.001547393 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 = 0.006987412 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97019 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474292 -0.015959 -0.286884 2 1 0 -1.933158 0.089129 -1.254687 3 6 0 -0.744842 1.193225 0.241285 4 1 0 -1.222922 2.103684 -0.103660 5 1 0 -0.760580 1.200205 1.325096 6 6 0 -1.500059 -1.180140 0.326908 7 1 0 -1.978102 -2.039735 -0.104141 8 1 0 -1.039225 -1.324453 1.284688 9 6 0 1.474294 -0.015652 0.286885 10 1 0 1.933138 0.089526 1.254689 11 6 0 0.744591 1.193383 -0.241277 12 1 0 1.222481 2.103939 0.103672 13 1 0 0.760328 1.200372 -1.325089 14 6 0 1.500307 -1.179823 -0.326915 15 1 0 1.978532 -2.039321 0.104128 16 1 0 1.039505 -1.324227 -1.284697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.507709 2.206594 0.000000 4 H 2.142345 2.426465 1.084657 0.000000 5 H 2.141710 3.043800 1.083948 1.752535 0.000000 6 C 1.316329 2.073659 2.492097 3.323506 2.685005 7 H 2.093536 2.420297 3.477396 4.211676 3.744635 8 H 2.090761 3.040684 2.741178 3.703157 2.540310 9 C 3.003892 3.741411 2.527455 3.452403 2.747882 10 H 3.741410 4.609253 3.068667 3.982795 2.914564 11 C 2.527455 3.068667 1.565655 2.172256 2.172352 12 H 3.452402 3.982795 2.172256 2.454176 2.498228 13 H 2.747882 2.914564 2.172352 2.498228 3.055592 14 C 3.194436 3.776200 3.315857 4.271679 3.674954 15 H 4.021054 4.655963 4.229058 5.239939 4.414524 16 H 3.004392 3.291687 3.442395 4.273640 4.052664 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 3.194434 4.021052 3.004389 0.000000 10 H 3.776197 4.655960 3.291683 1.076218 0.000000 11 C 3.315855 4.229056 3.442393 1.507709 2.206594 12 H 4.271678 5.239938 4.273638 2.142345 2.426465 13 H 3.674953 4.414523 4.052662 2.141710 3.043800 14 C 3.070778 3.590043 3.011214 1.316329 2.073659 15 H 3.590043 3.962112 3.318375 2.093536 2.420297 16 H 3.011215 3.318377 3.304975 2.090761 3.040684 11 12 13 14 15 11 C 0.000000 12 H 1.084657 0.000000 13 H 1.083948 1.752535 0.000000 14 C 2.492097 3.323505 2.685005 0.000000 15 H 3.477396 4.211676 3.744635 1.073887 0.000000 16 H 2.741178 3.703157 2.540310 1.072631 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155903 3.2131143 2.1705715 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 225.7487104482 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.685157275 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.01D-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 -0.001707825 0.000402306 0.000268146 2 1 -0.000053090 0.000171263 0.000012617 3 6 0.000472672 -0.001114999 0.001131055 4 1 0.000057253 -0.000049563 0.000296560 5 1 0.000169117 -0.000248481 0.000063228 6 6 -0.006057394 0.000667558 0.000078206 7 1 -0.000696886 0.000247846 -0.000000089 8 1 -0.000612016 -0.000076851 0.000014798 9 6 0.001707754 0.000402687 -0.000268139 10 1 0.000053055 0.000171275 -0.000012616 11 6 -0.000472415 -0.001115076 -0.001131068 12 1 -0.000057242 -0.000049572 -0.000296560 13 1 -0.000169062 -0.000248515 -0.000063230 14 6 0.006057221 0.000668851 -0.000078199 15 1 0.000696829 0.000247990 0.000000091 16 1 0.000612029 -0.000076718 -0.000014799 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057394 RMS 0.001356896 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 = 0.007810235 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28452 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481742 -0.013579 -0.285869 2 1 0 -1.935694 0.098557 -1.255270 3 6 0 -0.742536 1.188009 0.246609 4 1 0 -1.220659 2.102579 -0.087578 5 1 0 -0.750990 1.186455 1.330575 6 6 0 -1.527294 -1.177357 0.327428 7 1 0 -2.016552 -2.029454 -0.105804 8 1 0 -1.071691 -1.328717 1.286846 9 6 0 1.481744 -0.013270 0.285869 10 1 0 1.935672 0.098954 1.255272 11 6 0 0.742286 1.188166 -0.246602 12 1 0 1.220218 2.102834 0.087591 13 1 0 0.750741 1.186620 -1.330567 14 6 0 1.527541 -1.177035 -0.327436 15 1 0 2.016979 -2.029031 0.105791 16 1 0 1.071971 -1.328484 -1.286855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.507903 2.205941 0.000000 4 H 2.141403 2.427115 1.084768 0.000000 5 H 2.141721 3.045266 1.084000 1.752436 0.000000 6 C 1.316279 2.073567 2.493459 3.320277 2.682640 7 H 2.093370 2.419966 3.478416 4.208025 3.742579 8 H 2.090732 3.040718 2.743054 3.699328 2.535912 9 C 3.018134 3.750533 2.528247 3.452428 2.741505 10 H 3.750532 4.614141 3.062064 3.972428 2.899393 11 C 2.528247 3.062065 1.564593 2.171311 2.171949 12 H 3.452428 3.972428 2.171311 2.447154 2.504081 13 H 2.741505 2.899394 2.171949 2.504081 3.055630 14 C 3.226630 3.805524 3.328094 4.285558 3.677878 15 H 4.056660 4.690708 4.240766 5.252608 4.416005 16 H 3.041776 3.329189 3.460735 4.297280 4.061902 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 3.226629 4.056659 3.041773 0.000000 10 H 3.805522 4.690706 3.329185 1.076284 0.000000 11 C 3.328093 4.240765 3.460733 1.507903 2.205941 12 H 4.285557 5.252608 4.297278 2.141403 2.427115 13 H 3.677877 4.416003 4.061900 2.141721 3.045266 14 C 3.124238 3.651895 3.063482 1.316279 2.073567 15 H 3.651895 4.039078 3.380120 2.093370 2.419966 16 H 3.063483 3.380121 3.349511 2.090732 3.040718 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493459 3.320277 2.682640 0.000000 15 H 3.478416 4.208025 3.742579 1.073840 0.000000 16 H 2.743054 3.699328 2.535912 1.072831 1.822984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387512 3.1540212 2.1494411 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 225.3002293840 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.686062697 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.001440028 0.000348148 0.000274743 2 1 -0.000019066 0.000147484 0.000011483 3 6 0.000438290 -0.001015730 0.001100344 4 1 0.000055858 -0.000054446 0.000285958 5 1 0.000161391 -0.000233874 0.000050561 6 6 -0.005276784 0.000644989 0.000015521 7 1 -0.000590388 0.000222411 -0.000017964 8 1 -0.000559344 -0.000059769 0.000010313 9 6 0.001439965 0.000348468 -0.000274741 10 1 0.000019037 0.000147488 -0.000011483 11 6 -0.000438062 -0.001015803 -0.001100353 12 1 -0.000055846 -0.000054454 -0.000285958 13 1 -0.000161340 -0.000233906 -0.000050563 14 6 0.005276625 0.000646109 -0.000015515 15 1 0.000590339 0.000222534 0.000017966 16 1 0.000559354 -0.000059649 -0.000010313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276784 RMS 0.001188027 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 = 0.009079039 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59886 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488853 -0.011154 -0.284713 2 1 0 -1.936724 0.107893 -1.256194 3 6 0 -0.740098 1.182585 0.252399 4 1 0 -1.218360 2.101331 -0.070273 5 1 0 -0.740644 1.171854 1.336393 6 6 0 -1.554338 -1.174365 0.327748 7 1 0 -2.053819 -2.018949 -0.108416 8 1 0 -1.105254 -1.332672 1.289324 9 6 0 1.488855 -0.010844 0.284714 10 1 0 1.936700 0.108291 1.256195 11 6 0 0.739850 1.182741 -0.252392 12 1 0 1.217919 2.101586 0.070286 13 1 0 0.740398 1.172017 -1.336386 14 6 0 1.554585 -1.174037 -0.327756 15 1 0 2.054243 -2.018519 0.108403 16 1 0 1.105536 -1.332432 -1.289333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.508024 2.205160 0.000000 4 H 2.140500 2.428219 1.084872 0.000000 5 H 2.141800 3.046986 1.084047 1.752384 0.000000 6 C 1.316229 2.073470 2.494770 3.316848 2.680336 7 H 2.093205 2.419620 3.479349 4.204302 3.740738 8 H 2.090730 3.040762 2.745008 3.695088 2.531365 9 C 3.031665 3.758070 2.528547 3.452001 2.734130 10 H 3.758069 4.616873 3.054008 3.960572 2.881973 11 C 2.528547 3.054008 1.563669 2.170613 2.171685 12 H 3.452001 3.960573 2.170613 2.440331 2.510657 13 H 2.734130 2.881974 2.171685 2.510657 3.055688 14 C 3.258323 3.833351 3.340033 4.299251 3.679765 15 H 4.091159 4.723512 4.251605 5.264505 4.415634 16 H 3.079918 3.366152 3.479744 4.321728 4.071150 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 3.258321 4.091158 3.079915 0.000000 10 H 3.833349 4.723510 3.366149 1.076353 0.000000 11 C 3.340032 4.251604 3.479742 1.508024 2.205160 12 H 4.299250 5.264505 4.321726 2.140500 2.428220 13 H 3.679763 4.415633 4.071148 2.141800 3.046987 14 C 3.177277 3.712488 3.116867 1.316229 2.073470 15 H 3.712488 4.113779 3.442003 2.093205 2.419620 16 H 3.116868 3.442004 3.396626 2.090730 3.040762 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752384 0.000000 14 C 2.494770 3.316848 2.680336 0.000000 15 H 3.479349 4.204301 3.740738 1.073798 0.000000 16 H 2.745008 3.695088 2.531364 1.073017 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631472 3.0971490 2.1290757 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 224.8745109872 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.686857078 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 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= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.001207261 0.000288395 0.000273668 2 1 0.000006503 0.000124112 0.000012829 3 6 0.000401806 -0.000916832 0.001037875 4 1 0.000055085 -0.000059209 0.000268709 5 1 0.000149641 -0.000215925 0.000035988 6 6 -0.004588553 0.000622278 -0.000019438 7 1 -0.000500229 0.000200078 -0.000027792 8 1 -0.000508386 -0.000043567 0.000004709 9 6 0.001207210 0.000288661 -0.000273668 10 1 -0.000006527 0.000124111 -0.000012829 11 6 -0.000401604 -0.000916901 -0.001037882 12 1 -0.000055073 -0.000059218 -0.000268709 13 1 -0.000149594 -0.000215955 -0.000035990 14 6 0.004588406 0.000623248 0.000019445 15 1 0.000500185 0.000200182 0.000027793 16 1 0.000508393 -0.000043459 -0.000004710 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588553 RMS 0.001037890 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 = 0.010817953 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91321 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495629 -0.008738 -0.283440 2 1 0 -1.936390 0.116990 -1.257405 3 6 0 -0.737554 1.176976 0.258515 4 1 0 -1.215992 2.099889 -0.052103 5 1 0 -0.729769 1.156603 1.342383 6 6 0 -1.581226 -1.171141 0.327963 7 1 0 -2.090088 -2.008219 -0.111720 8 1 0 -1.139803 -1.336214 1.292136 9 6 0 1.495631 -0.008427 0.283440 10 1 0 1.936364 0.117388 1.257407 11 6 0 0.737306 1.177132 -0.258507 12 1 0 1.215552 2.100143 0.052116 13 1 0 0.729526 1.156764 -1.342376 14 6 0 1.581472 -1.170807 -0.327971 15 1 0 2.090510 -2.007781 0.111708 16 1 0 1.140085 -1.335966 -1.292145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.508082 2.204267 0.000000 4 H 2.139631 2.429735 1.084968 0.000000 5 H 2.141930 3.048873 1.084088 1.752368 0.000000 6 C 1.316176 2.073359 2.496049 3.313228 2.678137 7 H 2.093034 2.419242 3.480214 4.200494 3.739115 8 H 2.090752 3.040808 2.747053 3.690472 2.526814 9 C 3.044502 3.764133 2.528421 3.451157 2.725997 10 H 3.764132 4.617629 3.044724 3.947464 2.862770 11 C 2.528421 3.044725 1.562858 2.170129 2.171539 12 H 3.451157 3.947464 2.170129 2.433776 2.517803 13 H 2.725997 2.862771 2.171539 2.517803 3.055728 14 C 3.289520 3.859744 3.351706 4.312698 3.680864 15 H 4.124647 4.754477 4.261710 5.275675 4.413827 16 H 3.118656 3.402498 3.499279 4.346712 4.080441 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 3.289519 4.124646 3.118653 0.000000 10 H 3.859742 4.754475 3.402494 1.076423 0.000000 11 C 3.351705 4.261710 3.499278 1.508082 2.204267 12 H 4.312697 5.275674 4.346711 2.139631 2.429735 13 H 3.680863 4.413826 4.080439 2.141930 3.048874 14 C 3.230002 3.772053 3.171348 1.316176 2.073359 15 H 3.772052 4.186565 3.504189 2.093034 2.419242 16 H 3.171349 3.504190 3.446216 2.090752 3.040808 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496049 3.313228 2.678137 0.000000 15 H 3.480214 4.200494 3.739115 1.073761 0.000000 16 H 2.747053 3.690472 2.526813 1.073188 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888114 3.0422854 2.1093925 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 224.4695381708 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.687551878 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.41D-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 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 9.40D-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 -0.001010733 0.000224641 0.000265150 2 1 0.000024035 0.000101292 0.000015741 3 6 0.000361076 -0.000820118 0.000947243 4 1 0.000054340 -0.000063038 0.000245317 5 1 0.000134287 -0.000195067 0.000021024 6 6 -0.003979625 0.000599597 -0.000031383 7 1 -0.000423656 0.000180280 -0.000030855 8 1 -0.000458734 -0.000028160 -0.000001230 9 6 0.001010693 0.000224863 -0.000265152 10 1 -0.000024054 0.000101288 -0.000015741 11 6 -0.000360898 -0.000820180 -0.000947248 12 1 -0.000054327 -0.000063047 -0.000245317 13 1 -0.000134245 -0.000195093 -0.000021025 14 6 0.003979487 0.000600436 0.000031389 15 1 0.000423617 0.000180368 0.000030856 16 1 0.000458738 -0.000028063 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979625 RMS 0.000903681 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 = 0.012980965 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22756 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502109 -0.006395 -0.282080 2 1 0 -1.934889 0.125681 -1.258859 3 6 0 -0.734944 1.171203 0.264785 4 1 0 -1.213522 2.098206 -0.033502 5 1 0 -0.718649 1.140942 1.348363 6 6 0 -1.608015 -1.167657 0.328190 7 1 0 -2.125577 -1.997260 -0.115408 8 1 0 -1.175234 -1.339207 1.295318 9 6 0 1.502110 -0.006082 0.282080 10 1 0 1.934861 0.126079 1.258860 11 6 0 0.734698 1.171359 -0.264778 12 1 0 1.213081 2.098460 0.033515 13 1 0 0.718409 1.141101 -1.348356 14 6 0 1.608260 -1.167318 -0.328197 15 1 0 2.125997 -1.996815 0.115396 16 1 0 1.175516 -1.338952 -1.295327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.508092 2.203287 0.000000 4 H 2.138789 2.431609 1.085056 0.000000 5 H 2.142088 3.050836 1.084123 1.752371 0.000000 6 C 1.316121 2.073233 2.497307 3.309427 2.676071 7 H 2.092853 2.418826 3.481030 4.196593 3.737698 8 H 2.090794 3.040854 2.749184 3.685517 2.522385 9 C 3.056732 3.768928 2.527985 3.449967 2.717424 10 H 3.768927 4.616695 3.034522 3.933421 2.842371 11 C 2.527985 3.034523 1.562141 2.169814 2.171490 12 H 3.449967 3.933421 2.169814 2.427528 2.525322 13 H 2.717424 2.842372 2.171490 2.525322 3.055722 14 C 3.320281 3.884827 3.363170 4.325846 3.681498 15 H 4.157272 4.783759 4.271257 5.286184 4.411092 16 H 3.157856 3.438183 3.519188 4.371928 4.089845 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 3.320280 4.157271 3.157854 0.000000 10 H 3.884825 4.783758 3.438180 1.076494 0.000000 11 C 3.363169 4.271256 3.519187 1.508092 2.203287 12 H 4.325845 5.286184 4.371927 2.138789 2.431609 13 H 3.681497 4.411092 4.089844 2.142088 3.050836 14 C 3.282570 3.830878 3.226946 1.316121 2.073233 15 H 3.830878 4.257834 3.566901 2.092853 2.418826 16 H 3.226948 3.566902 3.498208 2.090794 3.040854 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497307 3.309427 2.676071 0.000000 15 H 3.481030 4.196593 3.737698 1.073727 0.000000 16 H 2.749184 3.685516 2.522384 1.073343 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158172 2.9891318 2.0902664 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 224.0821749623 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.688156545 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 1.67D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000847350 0.000158377 0.000249809 2 1 0.000034702 0.000079143 0.000019199 3 6 0.000315617 -0.000726690 0.000834473 4 1 0.000052975 -0.000065167 0.000216875 5 1 0.000116165 -0.000172012 0.000007212 6 6 -0.003438110 0.000577010 -0.000024986 7 1 -0.000358171 0.000162348 -0.000028682 8 1 -0.000410376 -0.000013497 -0.000006694 9 6 0.000847323 0.000158564 -0.000249811 10 1 -0.000034717 0.000079136 -0.000019199 11 6 -0.000315461 -0.000726746 -0.000834477 12 1 -0.000052961 -0.000065176 -0.000216875 13 1 -0.000116129 -0.000172035 -0.000007213 14 6 0.003437980 0.000577733 0.000024992 15 1 0.000358136 0.000162423 0.000028683 16 1 0.000410376 -0.000013411 0.000006694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438110 RMS 0.000782965 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 = 0.015492968 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54192 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508346 -0.004197 -0.280679 2 1 0 -1.932416 0.133763 -1.260536 3 6 0 -0.732327 1.165286 0.271023 4 1 0 -1.210928 2.096240 -0.014960 5 1 0 -0.707606 1.125136 1.354149 6 6 0 -1.634778 -1.163877 0.328566 7 1 0 -2.160500 -1.986073 -0.119133 8 1 0 -1.211477 -1.341478 1.298947 9 6 0 1.508347 -0.003882 0.280679 10 1 0 1.932387 0.134160 1.260537 11 6 0 0.732083 1.165441 -0.271016 12 1 0 1.210488 2.096493 0.014973 13 1 0 0.707370 1.125293 -1.354142 14 6 0 1.635023 -1.163532 -0.328574 15 1 0 2.160917 -1.985621 0.119121 16 1 0 1.211760 -1.341215 -1.298956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.508068 2.202254 0.000000 4 H 2.137966 2.433787 1.085136 0.000000 5 H 2.142251 3.052795 1.084151 1.752380 0.000000 6 C 1.316064 2.073091 2.498545 3.305453 2.674145 7 H 2.092663 2.418373 3.481805 4.192591 3.736454 8 H 2.090854 3.040895 2.751377 3.680252 2.518158 9 C 3.068478 3.772683 2.527383 3.448532 2.708776 10 H 3.772683 4.614381 3.023749 3.918811 2.821410 11 C 2.527383 3.023750 1.561507 2.169618 2.171517 12 H 3.448532 3.918811 2.169618 2.421601 2.532985 13 H 2.708776 2.821411 2.171517 2.532985 3.055649 14 C 3.350690 3.908727 3.374501 4.338652 3.682046 15 H 4.189197 4.811509 4.280438 5.296122 4.408007 16 H 3.197418 3.473165 3.539330 4.397063 4.099490 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 3.350689 4.189197 3.197416 0.000000 10 H 3.908726 4.811507 3.473163 1.076563 0.000000 11 C 3.374500 4.280437 3.539329 1.508068 2.202254 12 H 4.338652 5.296121 4.397062 2.137966 2.433787 13 H 3.682046 4.408006 4.099489 2.142251 3.052795 14 C 3.335181 3.889271 3.283755 1.316064 2.073091 15 H 3.889271 4.327980 3.630420 2.092663 2.418373 16 H 3.283756 3.630421 3.552629 2.090854 3.040895 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498545 3.305453 2.674145 0.000000 15 H 3.481805 4.192591 3.736454 1.073697 0.000000 16 H 2.751377 3.680252 2.518158 1.073482 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442626 2.9373564 2.0715549 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 223.7086913221 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.688679074 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.44D-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= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.36D-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 -0.000711140 0.000090938 0.000228699 2 1 0.000040220 0.000057736 0.000022381 3 6 0.000266442 -0.000637162 0.000707355 4 1 0.000050420 -0.000065037 0.000184973 5 1 0.000096421 -0.000147698 -0.000004127 6 6 -0.002953751 0.000554713 -0.000004938 7 1 -0.000301657 0.000145605 -0.000022935 8 1 -0.000363680 0.000000488 -0.000011118 9 6 0.000711126 0.000091095 -0.000228701 10 1 -0.000040231 0.000057729 -0.000022381 11 6 -0.000266306 -0.000637210 -0.000707358 12 1 -0.000050407 -0.000065045 -0.000184973 13 1 -0.000096390 -0.000147717 0.000004126 14 6 0.002953628 0.000555333 0.000004943 15 1 0.000301626 0.000145668 0.000022935 16 1 0.000363678 0.000000564 0.000011118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953751 RMS 0.000673877 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 = 0.018293370 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85628 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514383 -0.002229 -0.279294 2 1 0 -1.929097 0.140982 -1.262470 3 6 0 -0.729775 1.159246 0.277032 4 1 0 -1.208215 2.093958 0.003003 5 1 0 -0.696984 1.109468 1.359566 6 6 0 -1.661594 -1.159754 0.329257 7 1 0 -2.195034 -1.974678 -0.122524 8 1 0 -1.248522 -1.342798 1.303167 9 6 0 1.514383 -0.001913 0.279294 10 1 0 1.929067 0.141378 1.262472 11 6 0 0.729531 1.159401 -0.277024 12 1 0 1.207775 2.094211 -0.002990 13 1 0 0.696751 1.109623 -1.359559 14 6 0 1.661838 -1.159403 -0.329264 15 1 0 2.195449 -1.974218 0.122511 16 1 0 1.248805 -1.342527 -1.303176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.508023 2.201205 0.000000 4 H 2.137155 2.436229 1.085211 0.000000 5 H 2.142399 3.054692 1.084174 1.752381 0.000000 6 C 1.316005 2.072937 2.499756 3.301308 2.672336 7 H 2.092467 2.417895 3.482544 4.188480 3.735331 8 H 2.090930 3.040934 2.753594 3.674689 2.514157 9 C 3.079844 3.775581 2.526765 3.446962 2.700426 10 H 3.775580 4.610939 3.012737 3.904019 2.800494 11 C 2.526765 3.012738 1.560946 2.169486 2.171604 12 H 3.446962 3.904019 2.169486 2.415997 2.540548 13 H 2.700426 2.800495 2.171604 2.540548 3.055509 14 C 3.380818 3.931500 3.385785 4.351088 3.682929 15 H 4.220549 4.837781 4.289453 5.305588 4.405178 16 H 3.237274 3.507352 3.559594 4.421819 4.109570 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 3.380817 4.220549 3.237272 0.000000 10 H 3.931498 4.837780 3.507350 1.076631 0.000000 11 C 3.385785 4.289453 3.559593 1.508023 2.201205 12 H 4.351087 5.305587 4.421818 2.137155 2.436229 13 H 3.682928 4.405177 4.109569 2.142399 3.054692 14 C 3.388045 3.947515 3.341955 1.316005 2.072937 15 H 3.947515 4.397315 3.695075 2.092467 2.417895 16 H 3.341956 3.695076 3.609663 2.090930 3.040934 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499756 3.301308 2.672336 0.000000 15 H 3.482544 4.188480 3.735331 1.073669 0.000000 16 H 2.753594 3.674689 2.514156 1.073608 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742478 2.8866553 2.0531273 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 223.3454470450 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.689126617 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000595062 0.000023406 0.000203379 2 1 0.000042575 0.000037075 0.000024937 3 6 0.000215621 -0.000551870 0.000574538 4 1 0.000046306 -0.000062373 0.000151487 5 1 0.000076354 -0.000123140 -0.000012086 6 6 -0.002518351 0.000533218 0.000024035 7 1 -0.000252448 0.000129433 -0.000015287 8 1 -0.000319347 0.000013898 -0.000014392 9 6 0.000595061 0.000023537 -0.000203381 10 1 -0.000042582 0.000037067 -0.000024937 11 6 -0.000215504 -0.000551909 -0.000574540 12 1 -0.000046292 -0.000062381 -0.000151487 13 1 -0.000076328 -0.000123156 0.000012085 14 6 0.002518234 0.000533746 -0.000024030 15 1 0.000252420 0.000129486 0.000015288 16 1 0.000319342 0.000013964 0.000014392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518351 RMS 0.000575223 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 = 0.021400281 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17064 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520221 -0.000599 -0.277997 2 1 0 -1.924924 0.147007 -1.264760 3 6 0 -0.727364 1.153119 0.282613 4 1 0 -1.205420 2.091336 0.019849 5 1 0 -0.687137 1.094240 1.364456 6 6 0 -1.688529 -1.155233 0.330453 7 1 0 -2.229278 -1.963120 -0.125195 8 1 0 -1.286436 -1.342867 1.308201 9 6 0 1.520220 -0.000281 0.277997 10 1 0 1.924892 0.147402 1.264761 11 6 0 0.727122 1.153273 -0.282605 12 1 0 1.204981 2.091589 -0.019836 13 1 0 0.686907 1.094393 -1.364450 14 6 0 1.688772 -1.154876 -0.330460 15 1 0 2.229690 -1.962653 0.125183 16 1 0 1.286719 -1.342588 -1.308210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.507968 2.200176 0.000000 4 H 2.136353 2.438919 1.085281 0.000000 5 H 2.142511 3.056493 1.084191 1.752366 0.000000 6 C 1.315948 2.072779 2.500923 3.296980 2.670595 7 H 2.092272 2.417410 3.483245 4.184249 3.734262 8 H 2.091020 3.040974 2.755783 3.668810 2.510342 9 C 3.090859 3.777673 2.526260 3.445376 2.692731 10 H 3.777672 4.606470 3.001757 3.889414 2.780133 11 C 2.526260 3.001757 1.560449 2.169368 2.171733 12 H 3.445376 3.889414 2.169368 2.410727 2.547759 13 H 2.692731 2.780133 2.171733 2.547760 3.055311 14 C 3.410680 3.953051 3.397118 4.363136 3.684591 15 H 4.251358 4.862451 4.298487 5.314687 4.403212 16 H 3.277375 3.540541 3.579917 4.445934 4.120363 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 3.410680 4.251357 3.277374 0.000000 10 H 3.953050 4.862449 3.540539 1.076696 0.000000 11 C 3.397118 4.298486 3.579916 1.507968 2.200176 12 H 4.363135 5.314687 4.445934 2.136353 2.438919 13 H 3.684590 4.403211 4.120362 2.142511 3.056493 14 C 3.441361 4.005809 3.401825 1.315948 2.072779 15 H 4.005809 4.465992 3.761225 2.092272 2.417410 16 H 3.401826 3.761226 3.669706 2.091020 3.040974 11 12 13 14 15 11 C 0.000000 12 H 1.085281 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500923 3.296980 2.670595 0.000000 15 H 3.483245 4.184249 3.734262 1.073642 0.000000 16 H 2.755783 3.668810 2.510341 1.073721 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058453 2.8368140 2.0348955 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 222.9896090095 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.689506026 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000492785 -0.000043555 0.000175955 2 1 0.000043673 0.000017096 0.000027167 3 6 0.000165853 -0.000471102 0.000444362 4 1 0.000040515 -0.000057170 0.000118299 5 1 0.000057237 -0.000099299 -0.000016251 6 6 -0.002126029 0.000513426 0.000057296 7 1 -0.000209383 0.000113380 -0.000007271 8 1 -0.000278304 0.000026924 -0.000017115 9 6 0.000492798 -0.000043447 -0.000175957 10 1 -0.000043675 0.000017088 -0.000027166 11 6 -0.000165754 -0.000471132 -0.000444364 12 1 -0.000040503 -0.000057177 -0.000118299 13 1 -0.000057216 -0.000099311 0.000016251 14 6 0.002125917 0.000513872 -0.000057292 15 1 0.000209359 0.000113424 0.000007271 16 1 0.000278297 0.000026982 0.000017115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126029 RMS 0.000486481 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 = 0.025015922 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48497 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525796 0.000563 -0.276871 2 1 0 -1.919702 0.151408 -1.267576 3 6 0 -0.725177 1.146956 0.287570 4 1 0 -1.202624 2.088361 0.035022 5 1 0 -0.678421 1.079786 1.368683 6 6 0 -1.715615 -1.150250 0.332370 7 1 0 -2.263213 -1.951487 -0.126763 8 1 0 -1.325366 -1.341301 1.314363 9 6 0 1.525795 0.000882 0.276871 10 1 0 1.919669 0.151802 1.267577 11 6 0 0.724936 1.147110 -0.287562 12 1 0 1.202186 2.088614 -0.035009 13 1 0 0.678194 1.079936 -1.368676 14 6 0 1.715856 -1.149888 -0.332377 15 1 0 2.263622 -1.951013 0.126751 16 1 0 1.325648 -1.341014 -1.314371 --------------------------------------------------------------------- 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 2.135560 2.441874 1.085348 0.000000 5 H 2.142571 3.058189 1.084207 1.752332 0.000000 6 C 1.315894 2.072629 2.502025 3.292442 2.668852 7 H 2.092085 2.416945 3.483902 4.179880 3.733167 8 H 2.091123 3.041023 2.757889 3.662562 2.506621 9 C 3.101425 3.778812 2.525961 3.443884 2.686011 10 H 3.778812 4.600844 2.990979 3.875328 2.760697 11 C 2.525961 2.990979 1.560002 2.169217 2.171887 12 H 3.443884 3.875328 2.169217 2.405829 2.554362 13 H 2.686011 2.760697 2.171887 2.554362 3.055084 14 C 3.440193 3.973065 3.408587 4.374788 3.687494 15 H 4.281501 4.885132 4.307690 5.323516 4.402699 16 H 3.317675 3.572367 3.600291 4.469187 4.132232 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 3.440192 4.281501 3.317674 0.000000 10 H 3.973064 4.885131 3.572365 1.076760 0.000000 11 C 3.408587 4.307690 3.600290 1.507912 2.199200 12 H 4.374787 5.323516 4.469187 2.135560 2.441874 13 H 3.687494 4.402698 4.132231 2.142571 3.058189 14 C 3.495266 4.064213 3.463730 1.315894 2.072629 15 H 4.064213 4.533928 3.829231 2.092085 2.416945 16 H 3.463730 3.829231 3.733379 2.091123 3.041023 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084207 1.752332 0.000000 14 C 2.502025 3.292442 2.668852 0.000000 15 H 3.483902 4.179880 3.733167 1.073615 0.000000 16 H 2.757889 3.662562 2.506620 1.073827 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390618 2.7877614 2.0168414 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 222.6397954807 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.689824274 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= 4.76D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 8.47D-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 -0.000400284 -0.000109688 0.000148844 2 1 0.000045055 -0.000002379 0.000030229 3 6 0.000119821 -0.000395264 0.000323864 4 1 0.000033216 -0.000049678 0.000087057 5 1 0.000040128 -0.000076968 -0.000016719 6 6 -0.001773223 0.000496734 0.000090497 7 1 -0.000171866 0.000097128 -0.000000147 8 1 -0.000241543 0.000039864 -0.000020712 9 6 0.000400309 -0.000109600 -0.000148846 10 1 -0.000045053 -0.000002388 -0.000030228 11 6 -0.000119737 -0.000395285 -0.000323866 12 1 -0.000033206 -0.000049684 -0.000087057 13 1 -0.000040112 -0.000076976 0.000016719 14 6 0.001773115 0.000497105 -0.000090494 15 1 0.000171845 0.000097164 0.000000147 16 1 0.000241533 0.000039914 0.000020712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773223 RMS 0.000407757 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 = 0.029738163 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79926 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530962 0.001094 -0.276007 2 1 0 -1.913029 0.153637 -1.271148 3 6 0 -0.723299 1.140839 0.291707 4 1 0 -1.199956 2.085033 0.047939 5 1 0 -0.671192 1.066491 1.372121 6 6 0 -1.742827 -1.144738 0.335248 7 1 0 -2.296667 -1.939922 -0.126848 8 1 0 -1.365516 -1.337626 1.322037 9 6 0 1.530961 0.001414 0.276007 10 1 0 1.912996 0.154030 1.271149 11 6 0 0.723060 1.140992 -0.291700 12 1 0 1.199519 2.085285 -0.047926 13 1 0 0.670968 1.066640 -1.372114 14 6 0 1.743067 -1.144370 -0.335255 15 1 0 2.297074 -1.939441 0.126836 16 1 0 1.365797 -1.337331 -1.322046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.507858 2.198304 0.000000 4 H 2.134785 2.445149 1.085416 0.000000 5 H 2.142568 3.059793 1.084222 1.752278 0.000000 6 C 1.315846 2.072500 2.503037 3.287655 2.667028 7 H 2.091912 2.416524 3.484503 4.175355 3.731969 8 H 2.091241 3.041093 2.759857 3.655863 2.502872 9 C 3.111285 3.778615 2.525911 3.442586 2.680547 10 H 3.778615 4.593664 2.980462 3.862057 2.742409 11 C 2.525911 2.980462 1.559589 2.168999 2.172046 12 H 3.442586 3.862058 2.168999 2.401389 2.560084 13 H 2.680547 2.742409 2.172046 2.560084 3.054867 14 C 3.469130 3.990960 3.420267 4.386031 3.692111 15 H 4.310663 4.905130 4.317170 5.332151 4.404198 16 H 3.358094 3.602260 3.620752 4.491383 4.145626 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 3.469130 4.310663 3.358093 0.000000 10 H 3.990959 4.905129 3.602259 1.076825 0.000000 11 C 3.420266 4.317170 3.620751 1.507858 2.198304 12 H 4.386031 5.332151 4.491383 2.134785 2.445149 13 H 3.692110 4.404197 4.145625 2.142568 3.059793 14 C 3.549793 4.122594 3.528066 1.315846 2.072500 15 H 4.122594 4.600740 3.899391 2.091912 2.416524 16 H 3.528067 3.899392 3.801479 2.091241 3.041093 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503037 3.287655 2.667028 0.000000 15 H 3.484503 4.175354 3.731969 1.073587 0.000000 16 H 2.759857 3.655862 2.502872 1.073928 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737930 2.7396128 1.9990357 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 222.2965414347 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.690088739 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 8.44D-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 -0.000316712 -0.000175003 0.000124435 2 1 0.000047742 -0.000021608 0.000036245 3 6 0.000079747 -0.000325028 0.000218057 4 1 0.000024865 -0.000040386 0.000059018 5 1 0.000025734 -0.000056752 -0.000014098 6 6 -0.001458440 0.000484855 0.000119926 7 1 -0.000139763 0.000080570 0.000005281 8 1 -0.000210010 0.000053143 -0.000027597 9 6 0.000316751 -0.000174932 -0.000124437 10 1 -0.000047737 -0.000021617 -0.000036244 11 6 -0.000079678 -0.000325042 -0.000218059 12 1 -0.000024856 -0.000040390 -0.000059018 13 1 -0.000025722 -0.000056758 0.000014098 14 6 0.001458336 0.000485161 -0.000119922 15 1 0.000139746 0.000080600 -0.000005281 16 1 0.000209998 0.000053186 0.000027596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458440 RMS 0.000339736 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 = 0.036959576 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11349 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535492 0.000805 -0.275493 2 1 0 -1.904347 0.153047 -1.275725 3 6 0 -0.721815 1.134886 0.294831 4 1 0 -1.197587 2.081368 0.057987 5 1 0 -0.665799 1.054808 1.374658 6 6 0 -1.770048 -1.138640 0.339320 7 1 0 -2.329295 -1.928628 -0.125100 8 1 0 -1.407076 -1.331310 1.331627 9 6 0 1.535491 0.001125 0.275493 10 1 0 1.904314 0.153438 1.275727 11 6 0 0.721576 1.135039 -0.294824 12 1 0 1.197150 2.081619 -0.057974 13 1 0 0.665578 1.054956 -1.374652 14 6 0 1.770287 -1.138267 -0.339327 15 1 0 2.329700 -1.928140 0.125088 16 1 0 1.407356 -1.331006 -1.331635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.507806 2.197507 0.000000 4 H 2.134041 2.448820 1.085487 0.000000 5 H 2.142495 3.061325 1.084241 1.752212 0.000000 6 C 1.315806 2.072405 2.503935 3.282577 2.665052 7 H 2.091759 2.416173 3.485033 4.170654 3.730601 8 H 2.091376 3.041197 2.761639 3.648618 2.498980 9 C 3.120020 3.776486 2.526107 3.441574 2.676582 10 H 3.776486 4.584300 2.970177 3.849882 2.725388 11 C 2.526107 2.970177 1.559189 2.168686 2.172192 12 H 3.441574 3.849882 2.168686 2.397543 2.564636 13 H 2.676582 2.725388 2.172192 2.564636 3.054713 14 C 3.497103 4.005904 3.432193 4.396837 3.698896 15 H 4.338318 4.921461 4.326972 5.340638 4.408222 16 H 3.398457 3.629452 3.641344 4.512325 4.161022 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 3.497103 4.338318 3.398457 0.000000 10 H 4.005903 4.921460 3.629450 1.076892 0.000000 11 C 3.432193 4.326972 3.641343 1.507806 2.197507 12 H 4.396837 5.340638 4.512324 2.134041 2.448820 13 H 3.698896 4.408222 4.161022 2.142495 3.061325 14 C 3.604792 4.180567 3.595134 1.315806 2.072405 15 H 4.180567 4.665709 3.971831 2.091759 2.416173 16 H 3.595134 3.971831 3.874790 2.091376 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084241 1.752212 0.000000 14 C 2.503935 3.282577 2.665052 0.000000 15 H 3.485033 4.170654 3.730601 1.073557 0.000000 16 H 2.761639 3.648618 2.498980 1.074031 1.824645 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): 5.0097765 2.6926988 1.9816459 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 221.9625072581 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.690307325 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.48D-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= 1.25D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 8.43D-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 -0.000244176 -0.000239101 0.000104565 2 1 0.000052299 -0.000040819 0.000048189 3 6 0.000047024 -0.000261304 0.000129842 4 1 0.000016261 -0.000030163 0.000035068 5 1 0.000014333 -0.000039117 -0.000009588 6 6 -0.001181800 0.000479220 0.000142919 7 1 -0.000113119 0.000063897 0.000008821 8 1 -0.000184536 0.000067218 -0.000040979 9 6 0.000244227 -0.000239046 -0.000104567 10 1 -0.000052290 -0.000040829 -0.000048188 11 6 -0.000046969 -0.000261312 -0.000129843 12 1 -0.000016255 -0.000030166 -0.000035068 13 1 -0.000014325 -0.000039120 0.000009587 14 6 0.001181697 0.000479467 -0.000142915 15 1 0.000113105 0.000063921 -0.000008821 16 1 0.000184521 0.000067256 0.000040978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181800 RMS 0.000283575 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 = 0.049326619 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42765 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539114 -0.000495 -0.275396 2 1 0 -1.893066 0.148981 -1.281493 3 6 0 -0.720799 1.129249 0.296769 4 1 0 -1.195707 2.077406 0.064579 5 1 0 -0.662552 1.045230 1.376205 6 6 0 -1.797043 -1.131927 0.344765 7 1 0 -2.360596 -1.917866 -0.121250 8 1 0 -1.450101 -1.321847 1.343433 9 6 0 1.539113 -0.000174 0.275396 10 1 0 1.893035 0.149370 1.281494 11 6 0 0.720562 1.129402 -0.296762 12 1 0 1.195271 2.077657 -0.064566 13 1 0 0.662332 1.045377 -1.376199 14 6 0 1.797281 -1.131548 -0.344772 15 1 0 2.360999 -1.917371 0.121238 16 1 0 1.450378 -1.321534 -1.343441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.507758 2.196827 0.000000 4 H 2.133350 2.452966 1.085565 0.000000 5 H 2.142355 3.062807 1.084267 1.752143 0.000000 6 C 1.315776 2.072356 2.504700 3.277183 2.662884 7 H 2.091627 2.415907 3.485482 4.165776 3.729029 8 H 2.091530 3.041346 2.763197 3.640756 2.494867 9 C 3.127116 3.771738 2.526511 3.440934 2.674319 10 H 3.771738 4.572030 2.960063 3.839079 2.709715 11 C 2.526511 2.960063 1.558781 2.168263 2.172304 12 H 3.440934 3.839079 2.168263 2.394464 2.567729 13 H 2.674319 2.709716 2.172304 2.567729 3.054676 14 C 3.523581 4.016947 3.444343 4.407145 3.708221 15 H 4.363783 4.933004 4.337071 5.348982 4.415179 16 H 3.438449 3.653064 3.662054 4.531786 4.178818 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 3.523580 4.363783 3.438448 0.000000 10 H 4.016946 4.933004 3.653063 1.076967 0.000000 11 C 3.444343 4.337070 3.662053 1.507758 2.196827 12 H 4.407145 5.348982 4.531786 2.133350 2.452966 13 H 3.708220 4.415179 4.178818 2.142355 3.062807 14 C 3.659867 4.237476 3.664933 1.315776 2.072356 15 H 4.237475 4.727817 4.046342 2.091627 2.415907 16 H 3.664934 4.046343 3.953741 2.091530 3.041346 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504700 3.277183 2.662884 0.000000 15 H 3.485482 4.165776 3.729029 1.073527 0.000000 16 H 2.763197 3.640756 2.494867 1.074140 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465684 2.6475554 1.9649229 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 221.6422691989 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.690488371 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 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= 1.18D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000186146 -0.000300288 0.000089993 2 1 0.000058849 -0.000059888 0.000069159 3 6 0.000022082 -0.000204973 0.000060327 4 1 0.000008572 -0.000020463 0.000015835 5 1 0.000005753 -0.000024442 -0.000005121 6 6 -0.000944420 0.000479907 0.000158271 7 1 -0.000091783 0.000047796 0.000011045 8 1 -0.000165603 0.000082213 -0.000064069 9 6 0.000186210 -0.000300245 -0.000089996 10 1 -0.000058836 -0.000059900 -0.000069158 11 6 -0.000022038 -0.000204976 -0.000060328 12 1 -0.000008568 -0.000020465 -0.000015836 13 1 -0.000005748 -0.000024443 0.000005121 14 6 0.000944318 0.000480104 -0.000158268 15 1 0.000091773 0.000047815 -0.000011045 16 1 0.000165584 0.000082247 0.000064069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944420 RMS 0.000240546 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 = 0.070619439 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.74173 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541587 -0.002942 -0.275729 2 1 0 -1.878785 0.140965 -1.288458 3 6 0 -0.720296 1.124083 0.297416 4 1 0 -1.194481 2.073209 0.067303 5 1 0 -0.661628 1.038178 1.376718 6 6 0 -1.823480 -1.124623 0.351627 7 1 0 -2.390012 -1.907897 -0.115193 8 1 0 -1.494389 -1.308923 1.357489 9 6 0 1.541587 -0.002620 0.275729 10 1 0 1.878755 0.141351 1.288459 11 6 0 0.720060 1.124236 -0.297409 12 1 0 1.194045 2.073460 -0.067290 13 1 0 0.661410 1.038325 -1.376712 14 6 0 1.823716 -1.124238 -0.351635 15 1 0 2.390413 -1.907396 0.115181 16 1 0 1.494664 -1.308600 -1.357497 --------------------------------------------------------------------- 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 2.132734 2.457626 1.085653 0.000000 5 H 2.142158 3.064250 1.084304 1.752082 0.000000 6 C 1.315753 2.072354 2.505320 3.271484 2.660529 7 H 2.091519 2.415728 3.485843 4.160746 3.727260 8 H 2.091701 3.041541 2.764505 3.632263 2.490530 9 C 3.132103 3.763807 2.527063 3.440723 2.673873 10 H 3.763807 4.556272 2.950084 3.829892 2.695484 11 C 2.527063 2.950084 1.558346 2.167725 2.172365 12 H 3.440723 3.829892 2.167725 2.392315 2.569143 13 H 2.673873 2.695484 2.172365 2.569143 3.054801 14 C 3.548003 4.023293 3.456618 4.416863 3.720239 15 H 4.386385 4.938829 4.347365 5.357142 4.425250 16 H 3.477611 3.672351 3.682761 4.549526 4.199154 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 3.548003 4.386385 3.477611 0.000000 10 H 4.023293 4.938829 3.672350 1.077048 0.000000 11 C 3.456618 4.347365 3.682761 1.507713 2.196273 12 H 4.416863 5.357142 4.549525 2.132734 2.457627 13 H 3.720239 4.425250 4.199154 2.142158 3.064250 14 C 3.714379 4.292497 3.736981 1.315753 2.072354 15 H 4.292497 4.785973 4.122278 2.091519 2.415728 16 H 3.736981 4.122279 4.038017 2.091701 3.041541 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505320 3.271484 2.660529 0.000000 15 H 3.485843 4.160746 3.727260 1.073499 0.000000 16 H 2.764505 3.632263 2.490530 1.074255 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0836111 2.6048162 1.9491433 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 221.3413119954 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.690640229 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.28D-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 -0.000144922 -0.000354626 0.000080267 2 1 0.000066914 -0.000077903 0.000100349 3 6 0.000004309 -0.000156612 0.000009208 4 1 0.000003174 -0.000013267 0.000001712 5 1 -0.000000545 -0.000012998 -0.000003078 6 6 -0.000747513 0.000484428 0.000166334 7 1 -0.000075025 0.000033501 0.000013070 8 1 -0.000152858 0.000097365 -0.000097893 9 6 0.000144997 -0.000354592 -0.000080270 10 1 -0.000066897 -0.000077916 -0.000100348 11 6 -0.000004276 -0.000156613 -0.000009209 12 1 -0.000003171 -0.000013268 -0.000001712 13 1 0.000000548 -0.000012997 0.000003078 14 6 0.000747411 0.000484585 -0.000166331 15 1 0.000075018 0.000033517 -0.000013070 16 1 0.000152837 0.000097396 0.000097892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747513 RMS 0.000211077 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 = 0.103609038 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05576 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542797 -0.006559 -0.276431 2 1 0 -1.861473 0.128916 -1.296384 3 6 0 -0.720297 1.119492 0.296795 4 1 0 -1.193979 2.068847 0.066125 5 1 0 -0.662973 1.033829 1.376240 6 6 0 -1.849029 -1.116805 0.359761 7 1 0 -2.417136 -1.898895 -0.107075 8 1 0 -1.539506 -1.292561 1.373458 9 6 0 1.542799 -0.006237 0.276431 10 1 0 1.861445 0.129299 1.296385 11 6 0 0.720062 1.119645 -0.296788 12 1 0 1.193545 2.069098 -0.066112 13 1 0 0.662756 1.033977 -1.376233 14 6 0 1.849264 -1.116414 -0.359768 15 1 0 2.417534 -1.898388 0.107063 16 1 0 1.539777 -1.292229 -1.373466 --------------------------------------------------------------------- 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 2.132213 2.462785 1.085752 0.000000 5 H 2.141919 3.065646 1.084354 1.752036 0.000000 6 C 1.315737 2.072388 2.505798 3.265531 2.658042 7 H 2.091431 2.415623 3.486120 4.155609 3.725343 8 H 2.091876 3.041762 2.765557 3.623199 2.486043 9 C 3.134734 3.752476 2.527704 3.440953 2.675210 10 H 3.752476 4.536802 2.940248 3.822435 2.682768 11 C 2.527704 2.940248 1.557876 2.167082 2.172366 12 H 3.440953 3.822435 2.167082 2.391184 2.568817 13 H 2.675210 2.682768 2.172366 2.568817 3.055105 14 C 3.569986 4.024632 3.468861 4.425902 3.734783 15 H 4.405713 4.938575 4.357704 5.365041 4.438269 16 H 3.515494 3.687017 3.703257 4.565378 4.221793 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 3.569986 4.405713 3.515494 0.000000 10 H 4.024632 4.938575 3.687017 1.077132 0.000000 11 C 3.468861 4.357704 3.703257 1.507676 2.195847 12 H 4.425902 5.365041 4.565378 2.132213 2.462785 13 H 3.734783 4.438269 4.221793 2.141919 3.065646 14 C 3.767638 4.344916 3.810362 1.315737 2.072388 15 H 4.344916 4.839410 4.198684 2.091431 2.415623 16 H 3.810362 4.198684 4.126448 2.091876 3.041762 11 12 13 14 15 11 C 0.000000 12 H 1.085752 0.000000 13 H 1.084354 1.752036 0.000000 14 C 2.505798 3.265531 2.658042 0.000000 15 H 3.486120 4.155609 3.725343 1.073474 0.000000 16 H 2.765557 3.623199 2.486043 1.074373 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204350 2.5649827 1.9345063 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 221.0641455336 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.690770504 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.10D-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 -0.000119647 -0.000397143 0.000074216 2 1 0.000075130 -0.000093148 0.000139039 3 6 -0.000007701 -0.000116473 -0.000025261 4 1 0.000000959 -0.000010145 -0.000007382 5 1 -0.000005223 -0.000004793 -0.000005077 6 6 -0.000590914 0.000488403 0.000168453 7 1 -0.000061727 0.000022342 0.000015887 8 1 -0.000144678 0.000110865 -0.000139303 9 6 0.000119731 -0.000397116 -0.000074219 10 1 -0.000075110 -0.000093163 -0.000139038 11 6 0.000007726 -0.000116471 0.000025260 12 1 -0.000000957 -0.000010145 0.000007382 13 1 0.000005224 -0.000004792 0.000005077 14 6 0.000590811 0.000488527 -0.000168450 15 1 0.000061723 0.000022355 -0.000015887 16 1 0.000144654 0.000110894 0.000139302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590914 RMS 0.000193539 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 = 0.146775381 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36982 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542803 -0.011242 -0.277369 2 1 0 -1.841480 0.113193 -1.304836 3 6 0 -0.720732 1.115485 0.295071 4 1 0 -1.194157 2.064372 0.061455 5 1 0 -0.666280 1.032024 1.374897 6 6 0 -1.873512 -1.108576 0.368861 7 1 0 -2.441887 -1.890868 -0.097261 8 1 0 -1.584966 -1.273128 1.390713 9 6 0 1.542805 -0.010920 0.277369 10 1 0 1.841456 0.113571 1.304837 11 6 0 0.720498 1.115638 -0.295064 12 1 0 1.193724 2.064623 -0.061442 13 1 0 0.666063 1.032173 -1.374891 14 6 0 1.873744 -1.108181 -0.368868 15 1 0 2.442283 -1.890356 0.097249 16 1 0 1.585234 -1.272787 -1.390721 --------------------------------------------------------------------- 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 2.131790 2.468376 1.085861 0.000000 5 H 2.141654 3.066972 1.084414 1.752007 0.000000 6 C 1.315723 2.072440 2.506151 3.259390 2.655501 7 H 2.091360 2.415571 3.486324 4.150415 3.723349 8 H 2.092041 3.041985 2.766371 3.613664 2.481525 9 C 3.135077 3.737936 2.528379 3.441572 2.678125 10 H 3.737936 4.513803 2.930575 3.816618 2.671555 11 C 2.528379 2.930575 1.557370 2.166358 2.172306 12 H 3.441572 3.816618 2.166358 2.391041 2.566894 13 H 2.678125 2.671555 2.172306 2.566894 3.055564 14 C 3.589490 4.021279 3.480921 4.434218 3.751389 15 H 4.421801 4.932614 4.367938 5.372603 4.453746 16 H 3.551853 3.697389 3.723334 4.579351 4.246188 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 3.589490 4.421801 3.551853 0.000000 10 H 4.021279 4.932614 3.697389 1.077210 0.000000 11 C 3.480921 4.367938 3.723334 1.507648 2.195534 12 H 4.434218 5.372603 4.579351 2.131790 2.468376 13 H 3.751388 4.453746 4.246187 2.141654 3.066972 14 C 3.819185 4.394433 3.884072 1.315723 2.072440 15 H 4.394433 4.888041 4.274665 2.091360 2.415571 16 H 3.884072 4.274665 4.217409 2.092041 3.041985 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.084414 1.752007 0.000000 14 C 2.506151 3.259390 2.655501 0.000000 15 H 3.486324 4.150415 3.723349 1.073453 0.000000 16 H 2.766371 3.613664 2.481525 1.074484 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568898 2.5281957 1.9210428 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 220.8124473447 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.690885327 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.51D-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= 9.45D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.26D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000106666 -0.000425004 0.000070877 2 1 0.000081618 -0.000103996 0.000179280 3 6 -0.000015548 -0.000084595 -0.000046202 4 1 0.000001637 -0.000011056 -0.000012230 5 1 -0.000008739 0.000000549 -0.000010710 6 6 -0.000471511 0.000488365 0.000165994 7 1 -0.000050981 0.000014906 0.000019623 8 1 -0.000138586 0.000120756 -0.000181906 9 6 0.000106755 -0.000424980 -0.000070880 10 1 -0.000081596 -0.000104011 -0.000179280 11 6 0.000015565 -0.000084591 0.000046201 12 1 -0.000001634 -0.000011056 0.000012230 13 1 0.000008738 0.000000550 0.000010710 14 6 0.000471408 0.000488464 -0.000165991 15 1 0.000050978 0.000014916 -0.000019623 16 1 0.000138561 0.000120783 0.000181905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488464 RMS 0.000184290 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 = 0.193957958 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68396 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541792 -0.016806 -0.278385 2 1 0 -1.819369 0.094422 -1.313324 3 6 0 -0.721494 1.111980 0.292493 4 1 0 -1.194880 2.059801 0.053992 5 1 0 -0.671093 1.032342 1.372869 6 6 0 -1.896948 -1.100024 0.378574 7 1 0 -2.464520 -1.883673 -0.086209 8 1 0 -1.630422 -1.251170 1.408547 9 6 0 1.541795 -0.016484 0.278385 10 1 0 1.819349 0.094795 1.313325 11 6 0 0.721261 1.112133 -0.292486 12 1 0 1.194447 2.060052 -0.053979 13 1 0 0.670877 1.032491 -1.372863 14 6 0 1.897179 -1.099624 -0.378581 15 1 0 2.464915 -1.883156 0.086197 16 1 0 1.630684 -1.250819 -1.408555 --------------------------------------------------------------------- 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 2.131459 2.474320 1.085975 0.000000 5 H 2.141370 3.068202 1.084479 1.751987 0.000000 6 C 1.315710 2.072496 2.506405 3.253114 2.652985 7 H 2.091303 2.415552 3.486472 4.145193 3.721348 8 H 2.092188 3.042187 2.766984 3.603754 2.477097 9 C 3.133449 3.720653 2.529053 3.442485 2.682314 10 H 3.720653 4.487711 2.921069 3.812183 2.661736 11 C 2.529053 2.921069 1.556837 2.165575 2.172193 12 H 3.442485 3.812183 2.165575 2.391765 2.563655 13 H 2.682314 2.661737 2.172193 2.563655 3.056129 14 C 3.606807 4.014003 3.492704 4.441836 3.769466 15 H 4.435074 4.921845 4.377967 5.379781 4.471040 16 H 3.586736 3.704268 3.742876 4.591629 4.271688 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 4.435074 3.586736 0.000000 10 H 4.014003 4.921845 3.704268 1.077274 0.000000 11 C 3.492704 4.377967 3.742876 1.507629 2.195313 12 H 4.441836 5.379781 4.591629 2.131459 2.474320 13 H 3.769466 4.471040 4.271688 2.141370 3.068202 14 C 3.868938 4.441242 3.957367 1.315710 2.072496 15 H 4.441242 4.932449 4.349690 2.091303 2.415552 16 H 3.957368 4.349690 4.309394 2.092188 3.042187 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084479 1.751987 0.000000 14 C 2.506405 3.253114 2.652985 0.000000 15 H 3.486472 4.145193 3.721348 1.073436 0.000000 16 H 2.766984 3.603754 2.477097 1.074582 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1932061 2.4942070 1.9086140 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 220.5846889622 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.690989058 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.30D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000101709 -0.000439414 0.000069835 2 1 0.000085005 -0.000109931 0.000215545 3 6 -0.000020485 -0.000060587 -0.000057393 4 1 0.000003981 -0.000014460 -0.000014087 5 1 -0.000011270 0.000003687 -0.000017973 6 6 -0.000382981 0.000483796 0.000159894 7 1 -0.000042361 0.000010700 0.000023621 8 1 -0.000132457 0.000126144 -0.000219965 9 6 0.000101801 -0.000439391 -0.000069838 10 1 -0.000084982 -0.000109948 -0.000215545 11 6 0.000020498 -0.000060582 0.000057392 12 1 -0.000003978 -0.000014461 0.000014087 13 1 0.000011269 0.000003689 0.000017973 14 6 0.000382880 0.000483877 -0.000159891 15 1 0.000042359 0.000010709 -0.000023621 16 1 0.000132430 0.000126171 0.000219965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483877 RMS 0.000179462 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 = 0.238530325 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 10.99820 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540001 -0.023059 -0.279331 2 1 0 -1.795709 0.073265 -1.321426 3 6 0 -0.722477 1.108851 0.289314 4 1 0 -1.195989 2.055124 0.044482 5 1 0 -0.676956 1.034278 1.370334 6 6 0 -1.919503 -1.091203 0.388587 7 1 0 -2.485472 -1.877087 -0.074336 8 1 0 -1.675707 -1.227218 1.426357 9 6 0 1.540006 -0.022737 0.279331 10 1 0 1.795693 0.073634 1.321426 11 6 0 0.722245 1.109004 -0.289307 12 1 0 1.195557 2.055375 -0.044469 13 1 0 0.676739 1.034429 -1.370327 14 6 0 1.919732 -1.090798 -0.388594 15 1 0 2.485865 -1.876566 0.074324 16 1 0 1.675964 -1.226858 -1.426365 --------------------------------------------------------------------- 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 2.131207 2.480551 1.086088 0.000000 5 H 2.141075 3.069320 1.084544 1.751971 0.000000 6 C 1.315700 2.072548 2.506583 3.246729 2.650551 7 H 2.091258 2.415550 3.486576 4.139947 3.719388 8 H 2.092316 3.042362 2.767441 3.593532 2.472854 9 C 3.130264 3.701167 2.529708 3.443592 2.687469 10 H 3.701167 4.459018 2.911720 3.808812 2.653154 11 C 2.529708 2.911720 1.556285 2.164758 2.172039 12 H 3.443592 3.808812 2.164758 2.393200 2.559416 13 H 2.687469 2.653154 2.172039 2.559416 3.056748 14 C 3.622397 4.003713 3.504181 4.448830 3.788477 15 H 4.446140 4.907325 4.387755 5.386569 4.489554 16 H 3.620394 3.708618 3.761863 4.602489 4.297731 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 3.622397 4.446140 3.620394 0.000000 10 H 4.003713 4.907325 3.708618 1.077324 0.000000 11 C 3.504180 4.387755 3.761863 1.507621 2.195164 12 H 4.448830 5.386569 4.602489 2.131207 2.480551 13 H 3.788477 4.489554 4.297731 2.141075 3.069320 14 C 3.917108 4.485847 4.029868 1.315700 2.072548 15 H 4.485847 4.973559 4.423611 2.091258 2.415550 16 H 4.029868 4.423611 4.401332 2.092316 3.042362 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.084544 1.751971 0.000000 14 C 2.506583 3.246729 2.650551 0.000000 15 H 3.486576 4.139947 3.719388 1.073421 0.000000 16 H 2.767441 3.593532 2.472854 1.074664 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298582 2.4625468 1.8969902 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 220.3773424412 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691084499 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.24D-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 -0.000101564 -0.000444084 0.000070864 2 1 0.000084978 -0.000111572 0.000245293 3 6 -0.000023361 -0.000043358 -0.000062239 4 1 0.000006754 -0.000018606 -0.000014159 5 1 -0.000012903 0.000005316 -0.000024919 6 6 -0.000317357 0.000476177 0.000150822 7 1 -0.000035643 0.000008687 0.000027152 8 1 -0.000125209 0.000127385 -0.000250979 9 6 0.000101658 -0.000444062 -0.000070867 10 1 -0.000084955 -0.000111588 -0.000245293 11 6 0.000023370 -0.000043353 0.000062239 12 1 -0.000006750 -0.000018608 0.000014159 13 1 0.000012902 0.000005318 0.000024919 14 6 0.000317257 0.000476244 -0.000150819 15 1 0.000035641 0.000008695 -0.000027152 16 1 0.000125182 0.000127410 0.000250979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476244 RMS 0.000176456 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 = 0.277183499 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.31249 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537648 -0.029839 -0.280095 2 1 0 -1.770975 0.050278 -1.328828 3 6 0 -0.723595 1.105973 0.285746 4 1 0 -1.197346 2.050318 0.033554 5 1 0 -0.683492 1.037381 1.367438 6 6 0 -1.941382 -1.082137 0.398672 7 1 0 -2.505193 -1.870893 -0.061962 8 1 0 -1.720781 -1.201700 1.443702 9 6 0 1.537654 -0.029519 0.280095 10 1 0 1.770965 0.050641 1.328828 11 6 0 0.723363 1.106127 -0.285739 12 1 0 1.196916 2.050569 -0.033542 13 1 0 0.683275 1.037533 -1.367432 14 6 0 1.941609 -1.081727 -0.398679 15 1 0 2.505585 -1.870368 0.061950 16 1 0 1.721034 -1.201330 -1.443710 --------------------------------------------------------------------- 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 2.131018 2.487026 1.086199 0.000000 5 H 2.140772 3.070316 1.084607 1.751951 0.000000 6 C 1.315696 2.072597 2.506708 3.240243 2.648235 7 H 2.091220 2.415558 3.486649 4.134668 3.717503 8 H 2.092432 3.042514 2.767779 3.583033 2.468859 9 C 3.125907 3.679949 2.530340 3.444812 2.693340 10 H 3.679949 4.428145 2.902512 3.806220 2.645658 11 C 2.530340 2.902512 1.555725 2.163924 2.171857 12 H 3.444812 3.806220 2.163924 2.395202 2.554453 13 H 2.693340 2.645658 2.171857 2.554453 3.057379 14 C 3.636724 3.991227 3.515364 4.455286 3.808011 15 H 4.455589 4.890001 4.397305 5.392985 4.508826 16 H 3.653135 3.711313 3.780327 4.612208 4.323901 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 3.636724 4.455589 3.653135 0.000000 10 H 3.991227 4.890001 3.711313 1.077358 0.000000 11 C 3.515364 4.397305 3.780327 1.507623 2.195073 12 H 4.455286 5.392985 4.612208 2.131018 2.487026 13 H 3.808011 4.508826 4.323901 2.140772 3.070316 14 C 3.964012 4.528820 4.101447 1.315696 2.072597 15 H 4.528820 5.012310 4.496502 2.091220 2.415558 16 H 4.101447 4.496502 4.492576 2.092432 3.042514 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084607 1.751951 0.000000 14 C 2.506708 3.240243 2.648235 0.000000 15 H 3.486649 4.134668 3.717503 1.073407 0.000000 16 H 2.767779 3.583033 2.468859 1.074732 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673812 2.4327178 1.8859358 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 220.1864284073 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691173302 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 3.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.45D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.91D-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 -0.000104342 -0.000442648 0.000073612 2 1 0.000081979 -0.000109959 0.000268599 3 6 -0.000024761 -0.000031335 -0.000063177 4 1 0.000009250 -0.000022419 -0.000013267 5 1 -0.000013760 0.000005979 -0.000030571 6 6 -0.000266996 0.000467018 0.000139324 7 1 -0.000030514 0.000007918 0.000029842 8 1 -0.000116593 0.000125396 -0.000275173 9 6 0.000104435 -0.000442625 -0.000073615 10 1 -0.000081956 -0.000109974 -0.000268600 11 6 0.000024768 -0.000031330 0.000063177 12 1 -0.000009246 -0.000022421 0.000013267 13 1 0.000013759 0.000005982 0.000030571 14 6 0.000266897 0.000467075 -0.000139321 15 1 0.000030513 0.000007925 -0.000029842 16 1 0.000116567 0.000125418 0.000275174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467075 RMS 0.000173978 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 = 0.309985697 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.62682 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534903 -0.037029 -0.280597 2 1 0 -1.745523 0.025871 -1.335316 3 6 0 -0.724784 1.103244 0.281942 4 1 0 -1.198849 2.045361 0.021679 5 1 0 -0.690428 1.041300 1.364292 6 6 0 -1.962772 -1.072836 0.408674 7 1 0 -2.524061 -1.864911 -0.049306 8 1 0 -1.765655 -1.174919 1.460288 9 6 0 1.534911 -0.036708 0.280597 10 1 0 1.745518 0.026229 1.335316 11 6 0 0.724552 1.103398 -0.281936 12 1 0 1.198420 2.045613 -0.021666 13 1 0 0.690209 1.041453 -1.364285 14 6 0 1.962998 -1.072421 -0.408681 15 1 0 2.524452 -1.864381 0.049294 16 1 0 1.765902 -1.174540 -1.460295 --------------------------------------------------------------------- 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 2.130880 2.493718 1.086305 0.000000 5 H 2.140465 3.071189 1.084664 1.751925 0.000000 6 C 1.315699 2.072645 2.506791 3.233651 2.646060 7 H 2.091191 2.415574 3.486699 4.129340 3.715714 8 H 2.092539 3.042648 2.768021 3.572264 2.465148 9 C 3.120689 3.657368 2.530952 3.446084 2.699746 10 H 3.657368 4.395412 2.893432 3.804186 2.639136 11 C 2.530952 2.893432 1.555164 2.163088 2.171656 12 H 3.446084 3.804186 2.163088 2.397660 2.548974 13 H 2.699746 2.639136 2.171656 2.548974 3.057988 14 C 3.650172 3.977188 3.526280 4.461284 3.827782 15 H 4.463901 4.870615 4.406638 5.399057 4.528538 16 H 3.685232 3.713046 3.798316 4.621012 4.349918 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 3.650172 4.463901 3.685232 0.000000 10 H 3.977188 4.870615 3.713046 1.077381 0.000000 11 C 3.526280 4.406638 3.798316 1.507636 2.195032 12 H 4.461284 5.399057 4.621012 2.130880 2.493718 13 H 3.827782 4.528538 4.349918 2.140465 3.071189 14 C 4.009955 4.570654 4.172098 1.315699 2.072645 15 H 4.570654 5.049476 4.568510 2.091191 2.415574 16 H 4.172098 4.568510 4.582761 2.092539 3.042648 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084664 1.751925 0.000000 14 C 2.506791 3.233651 2.646060 0.000000 15 H 3.486699 4.129340 3.715714 1.073393 0.000000 16 H 2.768021 3.572264 2.465148 1.074787 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3062568 2.4043028 1.8752547 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 220.0084663053 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691256315 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.55D-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= 7.29D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109081 -0.000437434 0.000077584 2 1 0.000076661 -0.000105998 0.000286667 3 6 -0.000025099 -0.000022922 -0.000061663 4 1 0.000011244 -0.000025499 -0.000011854 5 1 -0.000013996 0.000006033 -0.000034762 6 6 -0.000225657 0.000456967 0.000125775 7 1 -0.000026560 0.000007769 0.000031639 8 1 -0.000106697 0.000121039 -0.000293912 9 6 0.000109173 -0.000437410 -0.000077587 10 1 -0.000076639 -0.000106012 -0.000286667 11 6 0.000025104 -0.000022917 0.000061663 12 1 -0.000011239 -0.000025502 0.000011854 13 1 0.000013995 0.000006035 0.000034762 14 6 0.000225561 0.000457015 -0.000125772 15 1 0.000026558 0.000007775 -0.000031639 16 1 0.000106671 0.000121060 0.000293912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457015 RMS 0.000171466 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 = 0.338746828 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94115 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531897 -0.044543 -0.280784 2 1 0 -1.719613 0.000338 -1.340748 3 6 0 -0.726002 1.100587 0.278012 4 1 0 -1.200425 2.040233 0.009186 5 1 0 -0.697572 1.045783 1.360971 6 6 0 -1.983817 -1.063302 0.418492 7 1 0 -2.542361 -1.859007 -0.036510 8 1 0 -1.810345 -1.147088 1.475921 9 6 0 1.531906 -0.044223 0.280784 10 1 0 1.719613 0.000690 1.340748 11 6 0 0.725771 1.100741 -0.278005 12 1 0 1.199997 2.040485 -0.009173 13 1 0 0.697353 1.045938 -1.360965 14 6 0 1.984040 -1.062883 -0.418499 15 1 0 2.542751 -1.858474 0.036498 16 1 0 1.810586 -1.146699 -1.475928 --------------------------------------------------------------------- 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 2.130786 2.500610 1.086407 0.000000 5 H 2.140156 3.071939 1.084718 1.751889 0.000000 6 C 1.315709 2.072694 2.506840 3.226944 2.644037 7 H 2.091169 2.415598 3.486729 4.123949 3.714028 8 H 2.092642 3.042769 2.768182 3.561226 2.461740 9 C 3.114842 3.633693 2.531550 3.447369 2.706564 10 H 3.633693 4.361043 2.884478 3.802554 2.633517 11 C 2.531550 2.884478 1.554607 2.162258 2.171444 12 H 3.447369 3.802554 2.162258 2.400493 2.543128 13 H 2.706564 2.633517 2.171444 2.543128 3.058554 14 C 3.663031 3.962074 3.536957 4.466886 3.847601 15 H 4.471439 4.849715 4.415780 5.404815 4.548476 16 H 3.716895 3.714333 3.815872 4.629070 4.375595 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 3.663031 4.471439 3.716895 0.000000 10 H 3.962074 4.849714 3.714333 1.077393 0.000000 11 C 3.536957 4.415780 3.815872 1.507661 2.195039 12 H 4.466886 5.404815 4.629070 2.130786 2.500610 13 H 3.847601 4.548476 4.375595 2.140156 3.071939 14 C 4.055176 4.611728 4.241848 1.315709 2.072694 15 H 4.611728 5.085636 4.639768 2.091169 2.415598 16 H 4.241848 4.639768 4.671675 2.092642 3.042769 11 12 13 14 15 11 C 0.000000 12 H 1.086407 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506840 3.226944 2.644037 0.000000 15 H 3.486729 4.123949 3.714028 1.073380 0.000000 16 H 2.768182 3.561226 2.461740 1.074834 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3468796 2.3769887 1.8647995 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 219.8407417954 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691333796 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.55D-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= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 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 -0.000115361 -0.000429499 0.000082252 2 1 0.000069563 -0.000100278 0.000300766 3 6 -0.000024643 -0.000016801 -0.000058430 4 1 0.000012751 -0.000027806 -0.000010107 5 1 -0.000013747 0.000005678 -0.000037680 6 6 -0.000188654 0.000445887 0.000110333 7 1 -0.000023364 0.000007888 0.000032622 8 1 -0.000095633 0.000114893 -0.000308603 9 6 0.000115451 -0.000429474 -0.000082255 10 1 -0.000069542 -0.000100291 -0.000300767 11 6 0.000024646 -0.000016796 0.000058430 12 1 -0.000012746 -0.000027809 0.000010106 13 1 0.000013746 0.000005680 0.000037680 14 6 0.000188561 0.000445927 -0.000110330 15 1 0.000023362 0.000007893 -0.000032622 16 1 0.000095609 0.000114911 0.000308604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445927 RMS 0.000168661 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 = 0.366003891 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25549 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528724 -0.052321 -0.280620 2 1 0 -1.693439 -0.026110 -1.345029 3 6 0 -0.727222 1.097944 0.274029 4 1 0 -1.202026 2.034920 -0.003688 5 1 0 -0.704793 1.050648 1.357532 6 6 0 -2.004623 -1.053535 0.428060 7 1 0 -2.560303 -1.853084 -0.023668 8 1 0 -1.854861 -1.118357 1.490473 9 6 0 1.528735 -0.052002 0.280620 10 1 0 1.693445 -0.025763 1.345029 11 6 0 0.726991 1.098099 -0.274022 12 1 0 1.201599 2.035172 0.003701 13 1 0 0.704573 1.050805 -1.357526 14 6 0 2.004844 -1.053112 -0.428067 15 1 0 2.560692 -1.852547 0.023657 16 1 0 1.855096 -1.117958 -1.490480 --------------------------------------------------------------------- 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 2.130726 2.507693 1.086503 0.000000 5 H 2.139847 3.072567 1.084767 1.751842 0.000000 6 C 1.315727 2.072748 2.506859 3.220112 2.642170 7 H 2.091155 2.415632 3.486744 4.118481 3.712451 8 H 2.092742 3.042882 2.768266 3.549910 2.458640 9 C 3.108544 3.609129 2.532145 3.448641 2.713711 10 H 3.609129 4.325204 2.875654 3.801211 2.628757 11 C 2.532145 2.875654 1.554058 2.161440 2.171228 12 H 3.448641 3.801211 2.161440 2.403637 2.537022 13 H 2.713711 2.628757 2.171228 2.537022 3.059061 14 C 3.675517 3.946245 3.547417 4.472142 3.867338 15 H 4.478473 4.827712 4.424756 5.410286 4.568497 16 H 3.748277 3.715560 3.833025 4.636506 4.400802 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 3.675517 4.478473 3.748277 0.000000 10 H 3.946245 4.827712 3.715560 1.077397 0.000000 11 C 3.547417 4.424756 3.833025 1.507698 2.195091 12 H 4.472142 5.410286 4.636506 2.130726 2.507693 13 H 3.867338 4.568497 4.400802 2.139847 3.072567 14 C 4.099851 4.652318 4.310728 1.315727 2.072748 15 H 4.652318 5.121214 4.710382 2.091155 2.415632 16 H 4.310728 4.710382 4.759187 2.092742 3.042882 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220112 2.642170 0.000000 15 H 3.486744 4.118481 3.712451 1.073367 0.000000 16 H 2.768266 3.549910 2.458640 1.074873 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3895692 2.3505469 1.8544625 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 219.6811862592 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691405541 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 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 -0.000123055 -0.000419076 0.000087131 2 1 0.000061026 -0.000093109 0.000311798 3 6 -0.000023543 -0.000012006 -0.000053765 4 1 0.000013851 -0.000029397 -0.000008082 5 1 -0.000013102 0.000005019 -0.000039554 6 6 -0.000152566 0.000433201 0.000092955 7 1 -0.000020580 0.000008075 0.000032867 8 1 -0.000083436 0.000107257 -0.000320262 9 6 0.000123143 -0.000419050 -0.000087134 10 1 -0.000061007 -0.000093120 -0.000311799 11 6 0.000023546 -0.000012001 0.000053766 12 1 -0.000013845 -0.000029400 0.000008082 13 1 0.000013101 0.000005021 0.000039554 14 6 0.000152475 0.000433234 -0.000092952 15 1 0.000020578 0.000008080 -0.000032867 16 1 0.000083413 0.000107273 0.000320263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433234 RMS 0.000165407 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 = 0.394475324 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56983 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525465 -0.060315 -0.280081 2 1 0 -1.667167 -0.053306 -1.348091 3 6 0 -0.728422 1.095271 0.270052 4 1 0 -1.203616 2.029408 -0.016763 5 1 0 -0.711991 1.055753 1.354019 6 6 0 -2.025271 -1.043536 0.437330 7 1 0 -2.578055 -1.847064 -0.010848 8 1 0 -1.899202 -1.088843 1.503856 9 6 0 1.525478 -0.059997 0.280080 10 1 0 1.667178 -0.052964 1.348091 11 6 0 0.728192 1.095425 -0.270045 12 1 0 1.203190 2.029661 0.016776 13 1 0 0.711769 1.055911 -1.354012 14 6 0 2.025490 -1.043108 -0.437337 15 1 0 2.578443 -1.846523 0.010836 16 1 0 1.899431 -1.088435 -1.503863 --------------------------------------------------------------------- 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 2.130696 2.514957 1.086594 0.000000 5 H 2.139540 3.073072 1.084811 1.751783 0.000000 6 C 1.315753 2.072806 2.506849 3.213145 2.640461 7 H 2.091149 2.415679 3.486744 4.112926 3.710984 8 H 2.092840 3.042989 2.768276 3.538307 2.455853 9 C 3.101940 3.583848 2.532747 3.449882 2.721122 10 H 3.583848 4.288036 2.866969 3.800074 2.624830 11 C 2.532747 2.866969 1.553521 2.160639 2.171010 12 H 3.449882 3.800074 2.160639 2.407041 2.530738 13 H 2.721122 2.624830 2.171010 2.530738 3.059497 14 C 3.687803 3.929999 3.557681 4.477093 3.886897 15 H 4.485224 4.804946 4.433587 5.415494 4.588496 16 H 3.779495 3.717038 3.849799 4.643416 4.425444 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 3.687803 4.485224 3.779495 0.000000 10 H 3.929999 4.804946 3.717038 1.077392 0.000000 11 C 3.557681 4.433587 3.849799 1.507748 2.195189 12 H 4.477093 5.415494 4.643416 2.130696 2.514957 13 H 3.886897 4.588496 4.425444 2.139540 3.073072 14 C 4.144116 4.692639 4.378759 1.315753 2.072806 15 H 4.692639 5.156543 4.780428 2.091149 2.415679 16 H 4.378759 4.780428 4.845203 2.092840 3.042989 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213145 2.640461 0.000000 15 H 3.486744 4.112926 3.710984 1.073356 0.000000 16 H 2.768276 3.538307 2.455853 1.074906 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4346002 2.3248016 1.8441605 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 219.5281271033 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691470958 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 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 -0.000132174 -0.000405972 0.000091802 2 1 0.000051235 -0.000084624 0.000320199 3 6 -0.000021870 -0.000007867 -0.000047719 4 1 0.000014606 -0.000030306 -0.000005784 5 1 -0.000012106 0.000004108 -0.000040534 6 6 -0.000114886 0.000418172 0.000073474 7 1 -0.000017948 0.000008206 0.000032394 8 1 -0.000070069 0.000098251 -0.000329421 9 6 0.000132259 -0.000405943 -0.000091805 10 1 -0.000051217 -0.000084633 -0.000320199 11 6 0.000021872 -0.000007862 0.000047719 12 1 -0.000014600 -0.000030309 0.000005783 13 1 0.000012105 0.000004110 0.000040534 14 6 0.000114798 0.000418196 -0.000073471 15 1 0.000017946 0.000008210 -0.000032394 16 1 0.000070049 0.000098264 0.000329422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418196 RMS 0.000161606 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 = 0.427294626 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88417 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522195 -0.068483 -0.279147 2 1 0 -1.640952 -0.081096 -1.349887 3 6 0 -0.729585 1.092525 0.266131 4 1 0 -1.205167 2.023692 -0.029879 5 1 0 -0.719076 1.060970 1.350472 6 6 0 -2.045833 -1.033303 0.446264 7 1 0 -2.595765 -1.840877 0.001892 8 1 0 -1.943360 -1.058653 1.516003 9 6 0 1.522209 -0.068165 0.279146 10 1 0 1.640969 -0.080760 1.349887 11 6 0 0.729356 1.092680 -0.266124 12 1 0 1.204742 2.023944 0.029892 13 1 0 0.718853 1.061129 -1.350465 14 6 0 2.046050 -1.032871 -0.446271 15 1 0 2.596151 -1.840333 -0.001904 16 1 0 1.943582 -1.058236 -1.516010 --------------------------------------------------------------------- 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 2.130689 2.522392 1.086679 0.000000 5 H 2.139234 3.073453 1.084851 1.751710 0.000000 6 C 1.315787 2.072869 2.506811 3.206033 2.638912 7 H 2.091152 2.415742 3.486732 4.107270 3.709629 8 H 2.092936 3.043090 2.768212 3.526405 2.453380 9 C 3.095172 3.558021 2.533368 3.451079 2.728744 10 H 3.558021 4.249681 2.858436 3.799074 2.621710 11 C 2.533368 2.858436 1.552998 2.159855 2.170793 12 H 3.451079 3.799074 2.159855 2.410651 2.524347 13 H 2.728744 2.621710 2.170793 2.524347 3.059853 14 C 3.700047 3.913615 3.567769 4.481782 3.906197 15 H 4.491892 4.781738 4.442299 5.420469 4.608385 16 H 3.810650 3.719044 3.866215 4.649891 4.449438 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 3.700047 4.491892 3.810650 0.000000 10 H 3.913615 4.781738 3.719044 1.077380 0.000000 11 C 3.567769 4.442299 3.866215 1.507812 2.195334 12 H 4.481782 5.420469 4.649891 2.130689 2.522392 13 H 3.906197 4.608385 4.449438 2.139234 3.073453 14 C 4.188093 4.732882 4.445961 1.315787 2.072869 15 H 4.732882 5.191918 4.849972 2.091152 2.415742 16 H 4.445961 4.849972 4.929647 2.092936 3.043090 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084851 1.751710 0.000000 14 C 2.506811 3.206033 2.638912 0.000000 15 H 3.486732 4.107270 3.709629 1.073344 0.000000 16 H 2.768212 3.526405 2.453380 1.074935 1.824839 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): 5.4822346 2.2995999 1.8338212 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 219.3800343901 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691529134 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.55D-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= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 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 -0.000142737 -0.000389831 0.000095904 2 1 0.000040284 -0.000074883 0.000325963 3 6 -0.000019652 -0.000003915 -0.000040258 4 1 0.000015036 -0.000030500 -0.000003217 5 1 -0.000010778 0.000002981 -0.000040653 6 6 -0.000073722 0.000400040 0.000051687 7 1 -0.000015276 0.000008175 0.000031161 8 1 -0.000055473 0.000087906 -0.000336155 9 6 0.000142818 -0.000389800 -0.000095907 10 1 -0.000040269 -0.000074890 -0.000325964 11 6 0.000019653 -0.000003911 0.000040258 12 1 -0.000015029 -0.000030504 0.000003217 13 1 0.000010777 0.000002983 0.000040653 14 6 0.000073638 0.000400056 -0.000051685 15 1 0.000015274 0.000008178 -0.000031161 16 1 0.000055454 0.000087915 0.000336156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400056 RMS 0.000157216 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 = 0.468523626 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19851 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518996 -0.076780 -0.277803 2 1 0 -1.614971 -0.109320 -1.350386 3 6 0 -0.730695 1.089662 0.262319 4 1 0 -1.206651 2.017764 -0.042866 5 1 0 -0.725955 1.066164 1.346941 6 6 0 -2.066384 -1.022837 0.454826 7 1 0 -2.613593 -1.834447 0.014490 8 1 0 -1.987318 -1.027900 1.526861 9 6 0 1.519012 -0.076463 0.277802 10 1 0 1.614994 -0.108990 1.350385 11 6 0 0.730466 1.089817 -0.262312 12 1 0 1.206228 2.018016 0.042878 13 1 0 0.725731 1.066325 -1.346935 14 6 0 2.066599 -1.022400 -0.454832 15 1 0 2.613978 -1.833899 -0.014501 16 1 0 1.987534 -1.027474 -1.526867 --------------------------------------------------------------------- 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 2.130697 2.529984 1.086759 0.000000 5 H 2.138931 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198763 2.637526 7 H 2.091165 2.415821 3.486709 4.101500 3.708389 8 H 2.093027 3.043185 2.768075 3.514193 2.451227 9 C 3.088395 3.531844 2.534022 3.452224 2.736518 10 H 3.531844 4.210326 2.850073 3.798146 2.619359 11 C 2.534022 2.850073 1.552492 2.159089 2.170580 12 H 3.452224 3.798146 2.159089 2.414402 2.517922 13 H 2.736518 2.619359 2.170580 2.517922 3.060124 14 C 3.712415 3.897395 3.577704 4.486254 3.925155 15 H 4.498695 4.758442 4.450918 5.425248 4.628070 16 H 3.841839 3.721854 3.882296 4.656023 4.472707 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 3.712415 4.498695 3.841839 0.000000 10 H 3.897395 4.758442 3.721854 1.077360 0.000000 11 C 3.577704 4.450918 3.882296 1.507892 2.195523 12 H 4.486254 5.425248 4.656023 2.130697 2.529984 13 H 3.925155 4.628070 4.472707 2.138931 3.073709 14 C 4.231906 4.773246 4.512359 1.315827 2.072938 15 H 4.773246 5.227651 4.919081 2.091165 2.415821 16 H 4.512359 4.919081 5.012455 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198763 2.637526 0.000000 15 H 3.486709 4.101500 3.708389 1.073334 0.000000 16 H 2.768075 3.514193 2.451227 1.074958 1.824830 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): 5.5327541 2.2747864 1.8233709 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 219.2352922679 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_irc6.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.691578890 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000154645 -0.000370304 0.000099133 2 1 0.000028264 -0.000063954 0.000328670 3 6 -0.000016915 0.000000207 -0.000031396 4 1 0.000015105 -0.000029871 -0.000000429 5 1 -0.000009129 0.000001689 -0.000039835 6 6 -0.000027586 0.000378100 0.000027433 7 1 -0.000012412 0.000007864 0.000029064 8 1 -0.000039608 0.000076245 -0.000340103 9 6 0.000154723 -0.000370270 -0.000099136 10 1 -0.000028250 -0.000063958 -0.000328670 11 6 0.000016915 0.000000210 0.000031396 12 1 -0.000015099 -0.000029874 0.000000428 13 1 0.000009129 0.000001690 0.000039835 14 6 0.000027507 0.000378106 -0.000027431 15 1 0.000012410 0.000007867 -0.000029064 16 1 0.000039592 0.000076251 0.000340103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378106 RMS 0.000152265 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 = 0.524419700 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51285 # 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 0.31439 3 -0.00464 0.62867 4 -0.00964 0.94294 5 -0.01550 1.25719 6 -0.02165 1.57142 7 -0.02766 1.88563 8 -0.03323 2.19979 9 -0.03821 2.51384 10 -0.04254 2.82778 11 -0.04628 3.14172 12 -0.04954 3.45577 13 -0.05239 3.76997 14 -0.05490 4.08424 15 -0.05712 4.39854 16 -0.05907 4.71287 17 -0.06079 5.02720 18 -0.06230 5.34153 19 -0.06363 5.65586 20 -0.06480 5.97019 21 -0.06583 6.28452 22 -0.06674 6.59886 23 -0.06753 6.91321 24 -0.06823 7.22756 25 -0.06883 7.54192 26 -0.06936 7.85628 27 -0.06980 8.17064 28 -0.07018 8.48497 29 -0.07050 8.79926 30 -0.07077 9.11349 31 -0.07098 9.42765 32 -0.07117 9.74173 33 -0.07132 10.05576 34 -0.07145 10.36982 35 -0.07156 10.68396 36 -0.07167 10.99820 37 -0.07176 11.31249 38 -0.07185 11.62682 39 -0.07193 11.94115 40 -0.07201 12.25549 41 -0.07208 12.56983 42 -0.07215 12.88417 43 -0.07221 13.19851 44 -0.07226 13.51285 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518996 -0.076780 -0.277803 2 1 0 -1.614971 -0.109320 -1.350386 3 6 0 -0.730695 1.089662 0.262319 4 1 0 -1.206651 2.017764 -0.042866 5 1 0 -0.725955 1.066164 1.346941 6 6 0 -2.066384 -1.022837 0.454826 7 1 0 -2.613593 -1.834447 0.014490 8 1 0 -1.987318 -1.027900 1.526861 9 6 0 1.519012 -0.076463 0.277802 10 1 0 1.614994 -0.108990 1.350385 11 6 0 0.730466 1.089817 -0.262312 12 1 0 1.206228 2.018016 0.042878 13 1 0 0.725731 1.066325 -1.346935 14 6 0 2.066599 -1.022400 -0.454832 15 1 0 2.613978 -1.833899 -0.014501 16 1 0 1.987534 -1.027474 -1.526867 --------------------------------------------------------------------- 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 2.130697 2.529984 1.086759 0.000000 5 H 2.138931 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198763 2.637526 7 H 2.091165 2.415821 3.486709 4.101500 3.708389 8 H 2.093027 3.043185 2.768075 3.514193 2.451227 9 C 3.088395 3.531844 2.534022 3.452224 2.736518 10 H 3.531844 4.210326 2.850073 3.798146 2.619359 11 C 2.534022 2.850073 1.552492 2.159089 2.170580 12 H 3.452224 3.798146 2.159089 2.414402 2.517922 13 H 2.736518 2.619359 2.170580 2.517922 3.060124 14 C 3.712415 3.897395 3.577704 4.486254 3.925155 15 H 4.498695 4.758442 4.450918 5.425248 4.628070 16 H 3.841839 3.721854 3.882296 4.656023 4.472707 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 3.712415 4.498695 3.841839 0.000000 10 H 3.897395 4.758442 3.721854 1.077360 0.000000 11 C 3.577704 4.450918 3.882296 1.507892 2.195523 12 H 4.486254 5.425248 4.656023 2.130697 2.529984 13 H 3.925155 4.628070 4.472707 2.138931 3.073709 14 C 4.231906 4.773246 4.512359 1.315827 2.072938 15 H 4.773246 5.227651 4.919081 2.091165 2.415821 16 H 4.512359 4.919081 5.012455 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198763 2.637526 0.000000 15 H 3.486709 4.101500 3.708389 1.073334 0.000000 16 H 2.768075 3.514193 2.451227 1.074958 1.824830 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): 5.5327541 2.2747864 1.8233709 ********************************************************************** 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 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 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 5.267895 0.398271 0.268844 -0.048455 -0.049950 0.548312 2 H 0.398271 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268844 -0.041344 5.459646 0.387636 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387636 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500306 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185863 7 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 8 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 9 C 0.001075 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091708 -0.000211 0.246645 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 16 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 7 8 9 10 11 12 1 C -0.051179 -0.054759 0.001075 0.000144 -0.091708 0.003914 2 H -0.002170 0.002328 0.000144 0.000013 -0.000211 -0.000032 3 C 0.002621 -0.002003 -0.091708 -0.000211 0.246645 -0.044728 4 H -0.000063 0.000067 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.000054 0.002350 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.396277 0.399826 0.000818 0.000025 0.000742 -0.000048 7 H 0.467699 -0.021811 0.000007 0.000000 -0.000071 0.000001 8 H -0.021811 0.471516 0.000060 0.000032 -0.000006 0.000000 9 C 0.000007 0.000060 5.267895 0.398271 0.268844 -0.048455 10 H 0.000000 0.000032 0.398271 0.462423 -0.041344 -0.000441 11 C -0.000071 -0.000006 0.268844 -0.041344 5.459646 0.387636 12 H 0.000001 0.000000 -0.048455 -0.000441 0.387636 0.504488 13 H 0.000000 0.000006 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000009 0.000002 0.548312 -0.040426 -0.078620 0.000915 15 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 16 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 13 14 15 16 1 C -0.001501 0.000818 0.000007 0.000060 2 H 0.001932 0.000025 0.000000 0.000032 3 C -0.041275 0.000742 -0.000071 -0.000006 4 H -0.000989 -0.000048 0.000001 0.000000 5 H 0.002894 0.000118 0.000000 0.000006 6 C 0.000118 -0.000011 0.000009 0.000002 7 H 0.000000 0.000009 0.000000 0.000000 8 H 0.000006 0.000002 0.000000 0.000000 9 C -0.049950 0.548312 -0.051179 -0.054759 10 H 0.002264 -0.040426 -0.002170 0.002328 11 C 0.391173 -0.078620 0.002621 -0.002003 12 H -0.023300 0.000915 -0.000063 0.000067 13 H 0.500306 0.001887 0.000054 0.002350 14 C 0.001887 5.185863 0.396277 0.399826 15 H 0.000054 0.396277 0.467699 -0.021811 16 H 0.002350 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.191789 2 H 0.217192 3 C -0.457340 4 H 0.222575 5 H 0.214033 6 C -0.415689 7 H 0.208625 8 H 0.202393 9 C -0.191789 10 H 0.217192 11 C -0.457340 12 H 0.222575 13 H 0.214033 14 C -0.415689 15 H 0.208625 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025403 3 C -0.020731 6 C -0.004672 9 C 0.025403 11 C -0.020731 14 C -0.004672 APT charges: 1 1 C -0.480144 2 H 0.423344 3 C -0.914512 4 H 0.501430 5 H 0.382132 6 C -0.903154 7 H 0.595984 8 H 0.394919 9 C -0.480144 10 H 0.423344 11 C -0.914512 12 H 0.501430 13 H 0.382132 14 C -0.903154 15 H 0.595984 16 H 0.394919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056799 3 C -0.030950 6 C 0.087749 9 C -0.056799 11 C -0.030950 14 C 0.087749 Electronic spatial extent (au): = 723.7044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1943 ZZ= -36.3209 XY= -0.0004 XZ= 0.5883 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6267 ZZ= 2.5001 XY= -0.0004 XZ= 0.5883 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= 0.6045 ZZZ= 0.0000 XYY= -0.0017 XXY= -7.6819 XXZ= -0.0002 XZZ= 0.0001 YZZ= -1.1671 YYZ= 0.0002 XYZ= 0.9346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1951 YYYY= -258.7907 ZZZZ= -99.8201 XXXY= -0.0300 XXXZ= 38.0089 YYYX= -0.0144 YYYZ= 0.0034 ZZZX= 28.6751 ZZZY= 0.0027 XXYY= -131.7681 XXZZ= -117.7562 YYZZ= -63.0241 XXYZ= 0.0015 YYXZ= 11.5303 ZZXY= -0.0058 N-N= 2.192352922679D+02 E-N=-9.767318662603D+02 KE= 2.312753283528D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 -0.002 52.553 -4.474 0.000 52.013 This type of calculation cannot be archived. FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:26:16 2015.