Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3300. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=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=1,16=1,25=1,30=1,71=2,116=1,140=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 -0.97782 1.20561 -0.25666 H -1.30228 2.12487 0.19881 H -0.82372 1.27778 -1.31733 C -1.41249 -0.00096 0.27763 C -0.97624 -1.20681 -0.25688 H -1.80438 -0.0013 1.27957 H -1.29938 -2.1267 0.19825 H -0.82161 -1.27845 -1.3175 C 0.97788 -1.20546 0.25693 H 1.30217 -2.12499 -0.19809 H 0.82363 -1.27703 1.31762 C 1.41244 0.00087 -0.27781 C 0.97622 1.20673 0.25672 H 1.80415 0.00104 -1.27981 H 1.29944 2.12656 -0.19847 H 0.82201 1.27831 1.31742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977816 1.205613 -0.256663 2 1 0 -1.302276 2.124870 0.198809 3 1 0 -0.823718 1.277781 -1.317334 4 6 0 -1.412490 -0.000961 0.277630 5 6 0 -0.976240 -1.206808 -0.256883 6 1 0 -1.804380 -0.001304 1.279573 7 1 0 -1.299381 -2.126698 0.198254 8 1 0 -0.821612 -1.278450 -1.317502 9 6 0 0.977885 -1.205461 0.256930 10 1 0 1.302174 -2.124992 -0.198093 11 1 0 0.823635 -1.277029 1.317623 12 6 0 1.412439 0.000870 -0.277808 13 6 0 0.976216 1.206732 0.256716 14 1 0 1.804153 0.001044 -1.279806 15 1 0 1.299437 2.126559 -0.198474 16 1 0 0.822012 1.278307 1.317416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074233 1.801462 0.000000 4 C 1.389328 2.130145 2.127379 0.000000 5 C 2.412422 3.378466 2.705734 1.389275 0.000000 6 H 2.121292 2.437371 3.056416 1.075856 2.121262 7 H 3.378558 4.251569 3.756825 2.130224 1.075996 8 H 2.705614 3.756703 2.556231 2.127337 1.074223 9 C 3.146716 4.036535 3.448270 2.676778 2.020546 10 H 4.036671 5.000202 4.165451 3.479544 2.457170 11 H 3.447769 4.164632 4.022912 2.776723 2.392394 12 C 2.676784 3.479687 2.776961 2.879017 2.676697 13 C 2.020346 2.457205 2.392163 2.676729 3.146592 14 H 3.199556 4.043123 2.921844 3.573851 3.199353 15 H 2.457114 2.631872 2.545597 3.479593 4.036515 16 H 2.392151 2.545693 3.106499 2.776812 3.447887 6 7 8 9 10 6 H 0.000000 7 H 2.437535 0.000000 8 H 3.056425 1.801473 0.000000 9 C 3.199499 2.457246 2.392144 0.000000 10 H 4.042800 2.631574 2.545619 1.075987 0.000000 11 H 2.921538 2.546001 3.106561 1.074236 1.801509 12 C 3.573985 3.479532 2.776437 1.389250 2.130212 13 C 3.199578 4.036522 3.447676 2.412193 3.378385 14 H 4.424019 4.042755 2.921159 2.121304 2.437646 15 H 4.043032 5.000145 4.164752 3.378335 4.251553 16 H 2.921776 4.164960 4.022598 2.705186 3.756298 11 12 13 14 15 11 H 0.000000 12 C 2.127232 0.000000 13 C 2.705156 1.389284 0.000000 14 H 3.056390 1.075844 2.121335 0.000000 15 H 3.756241 2.130169 1.075989 2.437588 0.000000 16 H 2.555337 2.127249 1.074237 3.056397 1.801496 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): 4.5907545 4.0337504 2.4717317 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 231.7605680243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322456 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33710 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12132 1.14695 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48863 1.61263 1.62742 1.67684 Alpha virt. eigenvalues -- 1.77718 1.95841 2.00062 2.28235 2.30815 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373138 0.387641 0.397078 0.438399 -0.112831 -0.042376 2 H 0.387641 0.471778 -0.024078 -0.044488 0.003386 -0.002379 3 H 0.397078 -0.024078 0.474390 -0.049715 0.000555 0.002274 4 C 0.438399 -0.044488 -0.049715 5.303723 0.438518 0.407689 5 C -0.112831 0.003386 0.000555 0.438518 5.373140 -0.042378 6 H -0.042376 -0.002379 0.002274 0.407689 -0.042378 0.468732 7 H 0.003384 -0.000062 -0.000042 -0.044474 0.387640 -0.002377 8 H 0.000556 -0.000042 0.001854 -0.049724 0.397087 0.002274 9 C -0.018444 0.000187 0.000460 -0.055801 0.093221 0.000215 10 H 0.000187 0.000000 -0.000011 0.001082 -0.010546 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006389 -0.020992 0.000398 12 C -0.055814 0.001084 -0.006387 -0.052659 -0.055819 0.000010 13 C 0.093390 -0.010548 -0.021011 -0.055818 -0.018448 0.000218 14 H 0.000217 -0.000016 0.000398 0.000010 0.000216 0.000004 15 H -0.010556 -0.000292 -0.000564 0.001083 0.000187 -0.000016 16 H -0.021012 -0.000563 0.000959 -0.006387 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000556 -0.018444 0.000187 0.000461 -0.055814 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001854 0.000460 -0.000011 -0.000005 -0.006387 4 C -0.044474 -0.049724 -0.055801 0.001082 -0.006389 -0.052659 5 C 0.387640 0.397087 0.093221 -0.010546 -0.020992 -0.055819 6 H -0.002377 0.002274 0.000215 -0.000016 0.000398 0.000010 7 H 0.471741 -0.024078 -0.010539 -0.000292 -0.000562 0.001083 8 H -0.024078 0.474383 -0.021008 -0.000563 0.000959 -0.006394 9 C -0.010539 -0.021008 5.373168 0.387645 0.397094 0.438508 10 H -0.000292 -0.000563 0.387645 0.471733 -0.024072 -0.044474 11 H -0.000562 0.000959 0.397094 -0.024072 0.474376 -0.049741 12 C 0.001083 -0.006394 0.438508 -0.044474 -0.049741 5.303815 13 C 0.000187 0.000461 -0.112904 0.003386 0.000552 0.438391 14 H -0.000016 0.000398 -0.042362 -0.002376 0.002274 0.407686 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044479 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001857 -0.049738 13 14 15 16 1 C 0.093390 0.000217 -0.010556 -0.021012 2 H -0.010548 -0.000016 -0.000292 -0.000563 3 H -0.021011 0.000398 -0.000564 0.000959 4 C -0.055818 0.000010 0.001083 -0.006387 5 C -0.018448 0.000216 0.000187 0.000461 6 H 0.000218 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112904 -0.042362 0.003387 0.000553 10 H 0.003386 -0.002376 -0.000062 -0.000042 11 H 0.000552 0.002274 -0.000042 0.001857 12 C 0.438391 0.407686 -0.044479 -0.049738 13 C 5.373160 -0.042360 0.387648 0.397089 14 H -0.042360 0.468693 -0.002377 0.002274 15 H 0.387648 -0.002377 0.471752 -0.024071 16 H 0.397089 0.002274 -0.024071 0.474394 Mulliken charges: 1 1 C -0.433416 2 H 0.218404 3 H 0.223845 4 C -0.225050 5 C -0.433397 6 H 0.207330 7 H 0.218418 8 H 0.223852 9 C -0.433380 10 H 0.218422 11 H 0.223843 12 C -0.225071 13 C -0.433393 14 H 0.207339 15 H 0.218412 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008833 4 C -0.017719 5 C 0.008873 9 C 0.008884 12 C -0.017732 13 C 0.008862 APT charges: 1 1 C -0.980342 2 H 0.531907 3 H 0.401524 4 C -0.373774 5 C -0.980198 6 H 0.467475 7 H 0.531952 8 H 0.401430 9 C -0.980203 10 H 0.531953 11 H 0.401432 12 C -0.373709 13 C -0.980300 14 H 0.467485 15 H 0.531938 16 H 0.401431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046911 4 C 0.093701 5 C -0.046816 9 C -0.046818 12 C 0.093776 13 C -0.046931 Electronic spatial extent (au): = 569.8765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6421 ZZ= -36.8763 XY= -0.0060 XZ= -2.0258 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3224 ZZ= 2.0882 XY= -0.0060 XZ= -2.0258 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0044 ZZZ= -0.0001 XYY= 0.0003 XXY= 0.0009 XXZ= 0.0017 XZZ= 0.0014 YZZ= 0.0006 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6354 YYYY= -308.2059 ZZZZ= -86.5008 XXXY= -0.0407 XXXZ= -13.2379 YYYX= -0.0117 YYYZ= -0.0076 ZZZX= -2.6565 ZZZY= -0.0024 XXYY= -111.4760 XXZZ= -73.4630 YYZZ= -68.8267 XXYZ= -0.0040 YYXZ= -4.0253 ZZXY= -0.0027 N-N= 2.317605680243D+02 E-N=-1.001861916199D+03 KE= 2.312266587399D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.868 -0.005 69.190 -7.400 -0.005 45.877 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 0.000019010 -0.000024953 0.000018423 2 1 0.000007049 0.000004285 -0.000000772 3 1 -0.000006044 -0.000006967 -0.000006398 4 6 0.000009437 -0.000022845 -0.000027738 5 6 -0.000023661 0.000031949 0.000021699 6 1 0.000000440 -0.000001637 -0.000005836 7 1 0.000000234 0.000007340 0.000004495 8 1 -0.000013306 0.000003386 -0.000011115 9 6 0.000029199 0.000011355 -0.000018067 10 1 -0.000000756 -0.000000847 -0.000003423 11 1 -0.000002072 -0.000008234 -0.000000857 12 6 -0.000001639 -0.000029738 0.000037731 13 6 -0.000025324 0.000024140 -0.000012860 14 1 0.000002524 0.000000557 0.000000950 15 1 -0.000006249 0.000005464 0.000000224 16 1 0.000011159 0.000006745 0.000003545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037731 RMS 0.000014949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955040 1.209115 -0.253438 2 1 0 -1.302365 2.123755 0.196642 3 1 0 -0.834259 1.280167 -1.320133 4 6 0 -1.412486 -0.007905 0.277635 5 6 0 -0.999017 -1.203337 -0.260100 6 1 0 -1.804387 -0.004185 1.279575 7 1 0 -1.299283 -2.127811 0.200435 8 1 0 -0.811080 -1.276050 -1.314684 9 6 0 1.000659 -1.201959 0.260157 10 1 0 1.302072 -2.126107 -0.200263 11 1 0 0.813108 -1.274643 1.314825 12 6 0 1.412443 -0.006073 -0.277802 13 6 0 0.953437 1.210206 0.253502 14 1 0 1.804156 -0.001839 -1.279799 15 1 0 1.299544 2.125445 -0.196289 16 1 0 0.832541 1.280706 1.320224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076927 0.000000 3 H 1.075859 1.797601 0.000000 4 C 1.404433 2.136038 2.132214 0.000000 5 C 2.412862 3.371968 2.705292 1.374472 0.000000 6 H 2.131576 2.439856 3.057644 1.075864 2.111205 7 H 3.385200 4.251569 3.760677 2.124330 1.075595 8 H 2.706106 3.752884 2.556328 2.122584 1.073664 9 C 3.146715 4.045778 3.467735 2.692459 2.066247 10 H 4.027541 5.000194 4.173813 3.476203 2.479939 11 H 3.428535 4.156280 4.022919 2.762907 2.401931 12 C 2.661250 3.483022 2.790795 2.879016 2.692377 13 C 1.974658 2.434429 2.382662 2.661196 3.146594 14 H 3.183236 4.043328 2.933667 3.573853 3.215768 15 H 2.434353 2.631411 2.555510 3.482942 4.045768 16 H 2.382642 2.555580 3.122452 2.790637 3.467347 6 7 8 9 10 6 H 0.000000 7 H 2.435049 0.000000 8 H 3.055238 1.805388 0.000000 9 C 3.215923 2.480021 2.401669 0.000000 10 H 4.042593 2.632035 2.535733 1.075586 0.000000 11 H 2.909740 2.536130 3.090680 1.073677 1.805427 12 C 3.573992 3.476197 2.762611 1.374449 2.124320 13 C 3.183263 4.027396 3.428439 2.412636 3.385030 14 H 4.424024 4.042547 2.909345 2.111246 2.435159 15 H 4.043251 5.000148 4.156405 3.371837 4.251554 16 H 2.933596 4.173319 4.022590 2.704742 3.760147 11 12 13 14 15 11 H 0.000000 12 C 2.122483 0.000000 13 C 2.705656 1.404388 0.000000 14 H 3.055206 1.075851 2.131617 0.000000 15 H 3.752424 2.136061 1.076924 2.440075 0.000000 16 H 2.555429 2.132082 1.075863 3.057626 1.797634 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): 4.5906575 4.0329153 2.4714013 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 231.7593668993 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000001 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620553510 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.02D-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= 1.81D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.93D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012699265 0.002321797 0.001562247 2 1 0.000012038 -0.000189220 -0.000166707 3 1 -0.000405378 0.000059772 0.000246448 4 6 -0.000048141 -0.003578386 0.000323975 5 6 -0.012575079 0.001249344 -0.002173775 6 1 -0.000049779 -0.000135136 -0.000020883 7 1 -0.000058938 0.000097398 0.000015322 8 1 0.000478684 0.000163443 0.000486559 9 6 0.012580045 0.001246220 0.002176519 10 1 0.000058003 0.000089391 -0.000014197 11 1 -0.000494050 0.000151061 -0.000497867 12 6 0.000059812 -0.003584222 -0.000313863 13 6 -0.012708409 0.002355724 -0.001557025 14 1 0.000052428 -0.000132982 0.000015814 15 1 -0.000010362 -0.000188228 0.000166547 16 1 0.000409861 0.000074023 -0.000249115 ------------------------------------------------------------------- Cartesian Forces: Max 0.012708409 RMS 0.003805349 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 = 0.000006127 at pt 1 Maximum DWI gradient std dev = 0.024316756 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932107 1.212963 -0.250074 2 1 0 -1.302734 2.122404 0.194006 3 1 0 -0.842254 1.282051 -1.321139 4 6 0 -1.412456 -0.014429 0.278064 5 6 0 -1.021811 -1.200657 -0.263460 6 1 0 -1.805985 -0.006863 1.279302 7 1 0 -1.301715 -2.128652 0.201584 8 1 0 -0.799929 -1.273365 -1.310563 9 6 0 1.023444 -1.199286 0.263494 10 1 0 1.304502 -2.126981 -0.201448 11 1 0 0.801759 -1.272125 1.310635 12 6 0 1.412433 -0.012592 -0.278185 13 6 0 0.930501 1.214093 0.250131 14 1 0 1.805798 -0.004498 -1.279480 15 1 0 1.299932 2.124113 -0.193754 16 1 0 0.840582 1.282821 1.321215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077801 0.000000 3 H 1.077045 1.792735 0.000000 4 C 1.419914 2.141299 2.136221 0.000000 5 C 2.415323 3.366144 2.704582 1.361246 0.000000 6 H 2.142575 2.442316 3.058164 1.075824 2.102424 7 H 3.392196 4.251062 3.763333 2.118502 1.075075 8 H 2.706276 3.748037 2.555788 2.117509 1.072819 9 C 3.147520 4.055806 3.485531 2.708821 2.112049 10 H 4.019952 5.001134 4.181359 3.474863 2.504726 11 H 3.408484 4.147117 4.019058 2.747863 2.410039 12 C 2.645684 3.486159 2.801333 2.879135 2.708737 13 C 1.928605 2.411539 2.369846 2.645657 3.147430 14 H 3.168283 4.044484 2.944338 3.575361 3.233955 15 H 2.411507 2.631394 2.563012 3.486119 4.055791 16 H 2.369865 2.563066 3.132726 2.801286 3.485308 6 7 8 9 10 6 H 0.000000 7 H 2.432643 0.000000 8 H 3.053452 1.808284 0.000000 9 C 3.234101 2.504778 2.409944 0.000000 10 H 4.045077 2.637196 2.527336 1.075073 0.000000 11 H 2.898654 2.527495 3.071821 1.072826 1.808294 12 C 3.575474 3.474836 2.747708 1.361239 2.118532 13 C 3.168325 4.019837 3.408460 2.415205 3.392134 14 H 4.426325 4.045023 2.898414 2.102466 2.432773 15 H 4.044462 5.001086 4.147232 3.366081 4.251103 16 H 2.944378 4.181047 4.018908 2.704269 3.763040 11 12 13 14 15 11 H 0.000000 12 C 2.117474 0.000000 13 C 2.706016 1.419905 0.000000 14 H 3.053468 1.075822 2.142620 0.000000 15 H 3.747772 2.141329 1.077798 2.442476 0.000000 16 H 2.555263 2.136162 1.077046 3.058177 1.792737 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): 4.5883762 4.0306144 2.4695869 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 231.7446725165 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= -0.000002 -0.000011 -0.000004 Rot= 1.000000 0.000000 0.000044 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623978805 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 9.63D-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= 1.75D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-10 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 4.00D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.022914562 0.003824813 0.003345118 2 1 0.000088986 -0.000251526 -0.000248662 3 1 -0.000530482 0.000133106 0.000224551 4 6 -0.000010245 -0.005627908 0.000697983 5 6 -0.022712997 0.001852967 -0.003943416 6 1 -0.000163143 -0.000213603 -0.000034617 7 1 -0.000351266 0.000019762 -0.000003202 8 1 0.000827566 0.000254991 0.000671554 9 6 0.022704555 0.001875316 0.003938372 10 1 0.000351579 0.000020533 0.000000796 11 1 -0.000829219 0.000251020 -0.000676396 12 6 0.000020024 -0.005626055 -0.000679901 13 6 -0.022917074 0.003812835 -0.003348459 14 1 0.000164888 -0.000213065 0.000036691 15 1 -0.000088137 -0.000251668 0.000245516 16 1 0.000530403 0.000138483 -0.000225929 ------------------------------------------------------------------- Cartesian Forces: Max 0.022917074 RMS 0.006830191 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 = 0.000017089 at pt 18 Maximum DWI gradient std dev = 0.017198899 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62864 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909020 1.216645 -0.246423 2 1 0 -1.301571 2.120868 0.191672 3 1 0 -0.847529 1.283703 -1.320845 4 6 0 -1.412391 -0.020005 0.278754 5 6 0 -1.044761 -1.198746 -0.267153 6 1 0 -1.808467 -0.009017 1.278901 7 1 0 -1.307563 -2.129487 0.201486 8 1 0 -0.789699 -1.270765 -1.305981 9 6 0 1.046387 -1.197351 0.267180 10 1 0 1.310355 -2.127804 -0.201372 11 1 0 0.791508 -1.269568 1.306040 12 6 0 1.412377 -0.018166 -0.278859 13 6 0 0.907411 1.217758 0.246476 14 1 0 1.808298 -0.006648 -1.279060 15 1 0 1.298777 2.122575 -0.191449 16 1 0 0.845853 1.284524 1.320913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078723 0.000000 3 H 1.078268 1.787374 0.000000 4 C 1.434745 2.145507 2.139495 0.000000 5 C 2.419290 3.360998 2.704019 1.350036 0.000000 6 H 2.153570 2.444468 3.058302 1.075775 2.094991 7 H 3.399420 4.250371 3.765500 2.113498 1.074694 8 H 2.706309 3.742747 2.555166 2.112707 1.072103 9 C 3.148774 4.065610 3.502052 2.726145 2.158336 10 H 4.014099 5.002785 4.189040 3.476591 2.532596 11 H 3.388686 4.137373 4.013248 2.733843 2.419057 12 C 2.629580 3.487460 2.808517 2.879279 2.726065 13 C 1.882119 2.387093 2.353860 2.629559 3.148695 14 H 3.153823 4.044832 2.952993 3.577681 3.253459 15 H 2.387069 2.628421 2.566295 3.487430 4.065596 16 H 2.353875 2.566337 3.137902 2.808479 3.501857 6 7 8 9 10 6 H 0.000000 7 H 2.430663 0.000000 8 H 3.051477 1.810537 0.000000 9 C 3.253599 2.532642 2.418974 0.000000 10 H 4.050619 2.648734 2.522875 1.074692 0.000000 11 H 2.889567 2.523015 3.053338 1.072105 1.810542 12 C 3.577783 3.476562 2.733701 1.350031 2.113524 13 C 3.153866 4.013999 3.388665 2.419193 3.399370 14 H 4.429917 4.050562 2.889343 2.095027 2.430774 15 H 4.044822 5.002743 4.137471 3.360944 4.250406 16 H 2.953037 4.188770 4.013117 2.703751 3.765249 11 12 13 14 15 11 H 0.000000 12 C 2.112675 0.000000 13 C 2.706086 1.434739 0.000000 14 H 3.051487 1.075773 2.153609 0.000000 15 H 3.742517 2.145534 1.078721 2.444606 0.000000 16 H 2.554714 2.139445 1.078268 3.058315 1.787375 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): 4.5850073 4.0265594 2.4666913 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 231.7219084716 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 -0.000011 -0.000001 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628974224 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.92D-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= 1.69D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-10 6.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 4.20D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029376103 0.004506862 0.004760482 2 1 0.000289675 -0.000272011 -0.000262140 3 1 -0.000355140 0.000149110 0.000300768 4 6 0.000098015 -0.006006946 0.001172529 5 6 -0.029256600 0.001559939 -0.005336762 6 1 -0.000314974 -0.000202380 -0.000059022 7 1 -0.000881213 -0.000032791 -0.000123845 8 1 0.000917461 0.000291421 0.000776856 9 6 0.029249891 0.001593033 0.005329195 10 1 0.000881366 -0.000031201 0.000121696 11 1 -0.000919138 0.000287443 -0.000777795 12 6 -0.000088040 -0.006004544 -0.001156202 13 6 -0.029379904 0.004482956 -0.004764805 14 1 0.000316445 -0.000201876 0.000060713 15 1 -0.000288509 -0.000272483 0.000259668 16 1 0.000354562 0.000153469 -0.000301336 ------------------------------------------------------------------- Cartesian Forces: Max 0.029379904 RMS 0.008739278 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 = 0.000017506 at pt 28 Maximum DWI gradient std dev = 0.010871659 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94290 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885950 1.219979 -0.242452 2 1 0 -1.298297 2.119317 0.189774 3 1 0 -0.849558 1.285014 -1.319305 4 6 0 -1.412238 -0.024475 0.279698 5 6 0 -1.067896 -1.197603 -0.271202 6 1 0 -1.811928 -0.010402 1.278316 7 1 0 -1.317964 -2.130305 0.199890 8 1 0 -0.781261 -1.268467 -1.301250 9 6 0 1.069517 -1.196181 0.271223 10 1 0 1.320757 -2.128603 -0.199794 11 1 0 0.783057 -1.267304 1.301303 12 6 0 1.412231 -0.022634 -0.279792 13 6 0 0.884338 1.221072 0.242503 14 1 0 1.811771 -0.008028 -1.278461 15 1 0 1.295512 2.121019 -0.189571 16 1 0 0.847876 1.285870 1.319368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079656 0.000000 3 H 1.079429 1.781782 0.000000 4 C 1.448546 2.148700 2.142004 0.000000 5 C 2.424589 3.356716 2.703623 1.341004 0.000000 6 H 2.164257 2.446313 3.058087 1.075727 2.089027 7 H 3.406861 4.249679 3.767196 2.109449 1.074428 8 H 2.706358 3.737319 2.554458 2.108327 1.071532 9 C 3.150483 4.075010 3.516953 2.744463 2.205167 10 H 4.010534 5.005601 4.197185 3.482317 2.564668 11 H 3.369769 4.127558 4.005914 2.721695 2.429744 12 C 2.612875 3.486461 2.811800 2.879350 2.744386 13 C 1.835511 2.360830 2.334465 2.612859 3.150412 14 H 3.139907 4.043987 2.959104 3.580833 3.274468 15 H 2.360815 2.621402 2.564474 3.486440 4.074998 16 H 2.334476 2.564503 3.137496 2.811767 3.516778 6 7 8 9 10 6 H 0.000000 7 H 2.429195 0.000000 8 H 3.049453 1.812246 0.000000 9 C 3.274604 2.564711 2.429665 0.000000 10 H 4.060210 2.668820 2.524186 1.074426 0.000000 11 H 2.883449 2.524316 3.036507 1.071534 1.812251 12 C 3.580929 3.482289 2.721558 1.341000 2.109472 13 C 3.139950 4.010446 3.369747 2.424506 3.406819 14 H 4.434897 4.060150 2.883234 2.089059 2.429291 15 H 4.043987 5.005566 4.127642 3.356667 4.249710 16 H 2.959149 4.196945 4.005791 2.703388 3.766975 11 12 13 14 15 11 H 0.000000 12 C 2.108299 0.000000 13 C 2.706166 1.448541 0.000000 14 H 3.049461 1.075726 2.164290 0.000000 15 H 3.737118 2.148723 1.079655 2.446435 0.000000 16 H 2.554061 2.141960 1.079429 3.058101 1.781783 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): 4.5807835 4.0203616 2.4626661 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 231.6886233298 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 -0.000006 -0.000001 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634841498 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 8.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 8.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 4.33D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032023805 0.004359337 0.005677314 2 1 0.000573517 -0.000261409 -0.000219693 3 1 -0.000001976 0.000124645 0.000399916 4 6 0.000275239 -0.005133920 0.001597723 5 6 -0.032442276 0.000827275 -0.006270367 6 1 -0.000462866 -0.000111645 -0.000087486 7 1 -0.001563868 -0.000068329 -0.000308983 8 1 0.000769502 0.000257668 0.000795682 9 6 0.032437164 0.000865748 0.006263804 10 1 0.001564031 -0.000065790 0.000307004 11 1 -0.000770752 0.000254198 -0.000796351 12 6 -0.000266577 -0.005132135 -0.001583315 13 6 -0.032027826 0.004329704 -0.005681434 14 1 0.000464056 -0.000111016 0.000088960 15 1 -0.000572486 -0.000262281 0.000217632 16 1 0.000001312 0.000127951 -0.000400407 ------------------------------------------------------------------- Cartesian Forces: Max 0.032442276 RMS 0.009580267 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 = 0.000014763 at pt 33 Maximum DWI gradient std dev = 0.007876111 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.25714 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863230 1.222827 -0.238227 2 1 0 -1.292676 2.117880 0.188400 3 1 0 -0.848279 1.285922 -1.316738 4 6 0 -1.411960 -0.027819 0.280863 5 6 0 -1.091276 -1.197117 -0.275586 6 1 0 -1.816369 -0.010768 1.277497 7 1 0 -1.333849 -2.131055 0.196607 8 1 0 -0.775207 -1.266749 -1.296617 9 6 0 1.092895 -1.195667 0.275603 10 1 0 1.336644 -2.129329 -0.196527 11 1 0 0.776994 -1.265613 1.296666 12 6 0 1.411959 -0.025978 -0.280948 13 6 0 0.861615 1.223898 0.238275 14 1 0 1.816221 -0.008388 -1.277631 15 1 0 1.289899 2.119574 -0.188214 16 1 0 0.846592 1.286801 1.316797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080535 0.000000 3 H 1.080459 1.776257 0.000000 4 C 1.461052 2.151001 2.143824 0.000000 5 C 2.430952 3.353364 2.703428 1.334066 0.000000 6 H 2.174316 2.447761 3.057558 1.075694 2.084527 7 H 3.414540 4.249143 3.768517 2.106372 1.074266 8 H 2.706644 3.732126 2.553795 2.104482 1.071099 9 C 3.152706 4.083889 3.530154 2.763728 2.252646 10 H 4.009754 5.010018 4.206268 3.492716 2.601935 11 H 3.352397 4.118230 3.997715 2.712104 2.442766 12 C 2.595731 3.483025 2.811159 2.879262 2.763653 13 C 1.789454 2.332952 2.312067 2.595719 3.152642 14 H 3.126613 4.041721 2.962487 3.584750 3.297076 15 H 2.332943 2.609892 2.557411 3.483012 4.083879 16 H 2.312073 2.557429 3.131788 2.811128 3.529995 6 7 8 9 10 6 H 0.000000 7 H 2.428326 0.000000 8 H 3.047552 1.813511 0.000000 9 C 3.297210 2.601975 2.442689 0.000000 10 H 4.074621 2.699275 2.532618 1.074265 0.000000 11 H 2.881065 2.532741 3.022325 1.071101 1.813516 12 C 3.584841 3.492688 2.711971 1.334062 2.106391 13 C 3.126657 4.009677 3.352373 2.430880 3.414504 14 H 4.441216 4.074559 2.880855 2.084554 2.428409 15 H 4.041728 5.009989 4.118301 3.353320 4.249168 16 H 2.962531 4.206053 3.997596 2.703219 3.768321 11 12 13 14 15 11 H 0.000000 12 C 2.104458 0.000000 13 C 2.706478 1.461048 0.000000 14 H 3.047559 1.075693 2.174344 0.000000 15 H 3.731948 2.151021 1.080534 2.447870 0.000000 16 H 2.553442 2.143785 1.080459 3.057573 1.776257 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): 4.5761815 4.0112948 2.4574357 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 231.6425993572 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640993069 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 3.92D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.031417266 0.003608093 0.006001622 2 1 0.000842982 -0.000223242 -0.000151403 3 1 0.000371736 0.000075785 0.000466122 4 6 0.000479370 -0.003715365 0.001857379 5 6 -0.033106978 0.000129842 -0.006699626 6 1 -0.000580969 0.000025882 -0.000119949 7 1 -0.002274305 -0.000073261 -0.000509481 8 1 0.000467155 0.000165747 0.000740971 9 6 0.033103367 0.000169956 0.006694007 10 1 0.002274473 -0.000069799 0.000507672 11 1 -0.000468076 0.000162983 -0.000741488 12 6 -0.000472665 -0.003714186 -0.001844667 13 6 -0.031420713 0.003577249 -0.006005454 14 1 0.000581843 0.000026635 0.000121221 15 1 -0.000842179 -0.000224444 0.000149624 16 1 -0.000372307 0.000078125 -0.000466550 ------------------------------------------------------------------- Cartesian Forces: Max 0.033106978 RMS 0.009578856 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= -0.0033067550 Current lowest Hessian eigenvalue = 0.0004442705 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011624 at pt 45 Maximum DWI gradient std dev = 0.006450716 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57136 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841343 1.225069 -0.233898 2 1 0 -1.284898 2.116644 0.187524 3 1 0 -0.844061 1.286349 -1.313477 4 6 0 -1.411550 -0.030123 0.282189 5 6 0 -1.115054 -1.197093 -0.280258 6 1 0 -1.821773 -0.009919 1.276374 7 1 0 -1.355973 -2.131571 0.191549 8 1 0 -0.771997 -1.265884 -1.292277 9 6 0 1.116670 -1.195614 0.280271 10 1 0 1.358769 -2.129812 -0.191484 11 1 0 0.773778 -1.264770 1.292323 12 6 0 1.411553 -0.028281 -0.282265 13 6 0 0.839727 1.226118 0.233943 14 1 0 1.821631 -0.007532 -1.276497 15 1 0 1.282126 2.118326 -0.187352 16 1 0 0.842370 1.287246 1.313531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081315 0.000000 3 H 1.081321 1.771082 0.000000 4 C 1.472069 2.152582 2.145063 0.000000 5 C 2.438018 3.350898 2.703417 1.328938 0.000000 6 H 2.183427 2.448693 3.056723 1.075683 2.081331 7 H 3.422409 4.248811 3.769528 2.104137 1.074195 8 H 2.707364 3.727515 2.553338 2.101209 1.070795 9 C 3.155612 4.092332 3.541841 2.783930 2.301040 10 H 4.012171 5.016474 4.216810 3.508237 2.645306 11 H 3.337254 4.110071 3.989462 2.705621 2.458715 12 C 2.578520 3.477391 2.807035 2.878979 2.783858 13 C 1.744956 2.304174 2.287636 2.578510 3.155554 14 H 3.114121 4.038069 2.963344 3.589355 3.321395 15 H 2.304170 2.594253 2.545784 3.477383 4.092323 16 H 2.287639 2.545793 3.121734 2.807005 3.541696 6 7 8 9 10 6 H 0.000000 7 H 2.428008 0.000000 8 H 3.045890 1.814437 0.000000 9 C 3.321526 2.645345 2.458640 0.000000 10 H 4.094435 2.741631 2.549173 1.074194 0.000000 11 H 2.883018 2.549292 3.011575 1.070797 1.814441 12 C 3.589441 3.508209 2.705490 1.328936 2.104153 13 C 3.114166 4.012103 3.337226 2.437956 3.422377 14 H 4.448769 4.094371 2.882812 2.081355 2.428079 15 H 4.038082 5.016449 4.110129 3.350857 4.248832 16 H 2.963388 4.216617 3.989347 2.703231 3.769353 11 12 13 14 15 11 H 0.000000 12 C 2.101188 0.000000 13 C 2.707220 1.472064 0.000000 14 H 3.045896 1.075682 2.183451 0.000000 15 H 3.727358 2.152599 1.081315 2.448791 0.000000 16 H 2.553025 2.145028 1.081321 3.056738 1.771082 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): 4.5718567 3.9981764 2.4508086 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 231.5790847474 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000016 -0.000001 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646999388 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.92D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028281515 0.002537987 0.005702191 2 1 0.001007359 -0.000173232 -0.000089551 3 1 0.000643366 0.000014176 0.000471922 4 6 0.000616459 -0.002290253 0.001912870 5 6 -0.032121678 -0.000275358 -0.006662859 6 1 -0.000657174 0.000173957 -0.000154287 7 1 -0.002897819 -0.000034677 -0.000683002 8 1 0.000103309 0.000040003 0.000639599 9 6 0.032119088 -0.000236005 0.006658096 10 1 0.002897940 -0.000030438 0.000681374 11 1 -0.000103924 0.000038026 -0.000640028 12 6 -0.000611682 -0.002289535 -0.001901733 13 6 -0.028283934 0.002509416 -0.005705673 14 1 0.000657744 0.000174805 0.000155387 15 1 -0.001006810 -0.000174623 0.000087988 16 1 -0.000643760 0.000015750 -0.000472293 ------------------------------------------------------------------- Cartesian Forces: Max 0.032121678 RMS 0.008980729 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 = 0.000008709 at pt 33 Maximum DWI gradient std dev = 0.005513565 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88556 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820940 1.226611 -0.229701 2 1 0 -1.275597 2.115615 0.186982 3 1 0 -0.837662 1.286191 -1.309935 4 6 0 -1.411069 -0.031526 0.283605 5 6 0 -1.139486 -1.197304 -0.285160 6 1 0 -1.828120 -0.007726 1.274874 7 1 0 -1.384928 -2.131567 0.184734 8 1 0 -0.771998 -1.266112 -1.288364 9 6 0 1.141100 -1.195795 0.285169 10 1 0 1.387725 -2.129766 -0.184683 11 1 0 0.773775 -1.265014 1.288407 12 6 0 1.411075 -0.029683 -0.283673 13 6 0 0.819322 1.227640 0.229743 14 1 0 1.827982 -0.005331 -1.274988 15 1 0 1.272829 2.117285 -0.186824 16 1 0 0.835968 1.287099 1.309985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081973 0.000000 3 H 1.082005 1.766491 0.000000 4 C 1.481432 2.153579 2.145819 0.000000 5 C 2.445385 3.349160 2.703518 1.325250 0.000000 6 H 2.191288 2.448952 3.055563 1.075692 2.079187 7 H 3.430335 4.248589 3.770226 2.102530 1.074192 8 H 2.708659 3.723753 2.553239 2.098500 1.070607 9 C 3.159547 4.100670 3.552479 2.805190 2.350819 10 H 4.018145 5.025403 4.229338 3.529185 2.695621 11 H 3.325050 4.103865 3.982054 2.702714 2.478157 12 C 2.561851 3.470162 2.800278 2.878594 2.805120 13 C 1.703393 2.275744 2.262661 2.561843 3.159494 14 H 3.102756 4.033357 2.962248 3.594628 3.347600 15 H 2.275743 2.575695 2.531061 3.470158 4.100662 16 H 2.262661 2.531063 3.108862 2.800251 3.552347 6 7 8 9 10 6 H 0.000000 7 H 2.428070 0.000000 8 H 3.044523 1.815134 0.000000 9 C 3.347729 2.695659 2.478083 0.000000 10 H 4.120075 2.797155 2.574570 1.074191 0.000000 11 H 2.889777 2.574686 3.004857 1.070609 1.815137 12 C 3.594709 3.529157 2.702586 1.325248 2.102544 13 C 3.102801 4.018086 3.325019 2.445332 3.430307 14 H 4.457453 4.120007 2.889576 2.079207 2.428130 15 H 4.033375 5.025382 4.103911 3.349123 4.248605 16 H 2.962292 4.229167 3.981943 2.703353 3.770071 11 12 13 14 15 11 H 0.000000 12 C 2.098482 0.000000 13 C 2.708536 1.481428 0.000000 14 H 3.044528 1.075691 2.191308 0.000000 15 H 3.723614 2.153593 1.081972 2.449040 0.000000 16 H 2.552962 2.145789 1.082005 3.055578 1.766491 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): 4.5685252 3.9792582 2.4424016 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 231.4866105431 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000033 -0.000001 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652572060 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 6.06D-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 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.70D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.023370638 0.001396405 0.004838328 2 1 0.001016877 -0.000128268 -0.000056386 3 1 0.000754217 -0.000052848 0.000415656 4 6 0.000570787 -0.001134723 0.001783868 5 6 -0.030157835 -0.000351611 -0.006253239 6 1 -0.000689624 0.000302855 -0.000184994 7 1 -0.003349963 0.000051652 -0.000802295 8 1 -0.000252711 -0.000092495 0.000518075 9 6 0.030155758 -0.000314446 0.006249238 10 1 0.003349971 0.000056424 0.000800861 11 1 0.000252374 -0.000093703 -0.000518446 12 6 -0.000567579 -0.001134179 -0.001774243 13 6 -0.023371890 0.001372612 -0.004841398 14 1 0.000689937 0.000303758 0.000185945 15 1 -0.001016551 -0.000129651 0.000055005 16 1 -0.000754405 -0.000051782 -0.000415976 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157835 RMS 0.008009276 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 = 0.000006364 at pt 33 Maximum DWI gradient std dev = 0.005025372 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19970 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802854 1.227383 -0.225953 2 1 0 -1.265812 2.114724 0.186481 3 1 0 -0.830132 1.285295 -1.306578 4 6 0 -1.410689 -0.032182 0.285030 5 6 0 -1.164881 -1.197530 -0.290225 6 1 0 -1.835389 -0.004144 1.272960 7 1 0 -1.421053 -2.130651 0.176297 8 1 0 -0.775553 -1.267619 -1.284974 9 6 0 1.166493 -1.195989 0.290232 10 1 0 1.423850 -2.128799 -0.176260 11 1 0 0.777327 -1.266530 1.285013 12 6 0 1.410698 -0.030339 -0.285090 13 6 0 0.801235 1.228394 0.225993 14 1 0 1.835254 -0.001740 -1.273065 15 1 0 1.263046 2.116380 -0.186336 16 1 0 0.828437 1.286213 1.306625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082499 0.000000 3 H 1.082519 1.762667 0.000000 4 C 1.488984 2.154044 2.146161 0.000000 5 C 2.452631 3.347904 2.703599 1.322640 0.000000 6 H 2.197619 2.448358 3.054048 1.075715 2.077811 7 H 3.438076 4.248224 3.770516 2.101309 1.074236 8 H 2.710592 3.720991 2.553589 2.096333 1.070520 9 C 3.165044 4.109464 3.562735 2.827780 2.402548 10 H 4.027981 5.037196 4.244300 3.555728 2.753502 11 H 3.316564 4.100496 3.976440 2.703886 2.501661 12 C 2.546600 3.462279 2.792068 2.878413 2.827713 13 C 1.666540 2.249405 2.239055 2.546595 3.164996 14 H 3.093024 4.028189 2.960044 3.600657 3.375899 15 H 2.249406 2.556192 2.515360 3.462277 4.109455 16 H 2.239054 2.515359 3.095105 2.792043 3.562614 6 7 8 9 10 6 H 0.000000 7 H 2.428245 0.000000 8 H 3.043459 1.815711 0.000000 9 C 3.376025 2.753538 2.501589 0.000000 10 H 4.151750 2.866666 2.609262 1.074235 0.000000 11 H 2.901732 2.609374 3.002711 1.070522 1.815714 12 C 3.600734 3.555700 2.703760 1.322638 2.101321 13 C 3.093069 4.027930 3.316529 2.452585 3.438052 14 H 4.467199 4.151681 2.901535 2.077828 2.428295 15 H 4.028209 5.037178 4.100530 3.347870 4.248236 16 H 2.960088 4.244149 3.976333 2.703454 3.770381 11 12 13 14 15 11 H 0.000000 12 C 2.096319 0.000000 13 C 2.710488 1.488980 0.000000 14 H 3.043463 1.075714 2.197635 0.000000 15 H 3.720871 2.154056 1.082499 2.448435 0.000000 16 H 2.553346 2.146135 1.082519 3.054063 1.762667 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): 4.5668740 3.9523023 2.4316272 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 231.3443435187 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000050 -0.000001 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657546257 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.017544783 0.000371832 0.003583980 2 1 0.000875791 -0.000097860 -0.000059691 3 1 0.000709627 -0.000119644 0.000313714 4 6 0.000246349 -0.000335051 0.001519702 5 6 -0.027671118 -0.000192949 -0.005581201 6 1 -0.000683088 0.000393009 -0.000204689 7 1 -0.003578348 0.000177210 -0.000855191 8 1 -0.000559188 -0.000207741 0.000394947 9 6 0.027669185 -0.000158744 0.005577879 10 1 0.003578188 0.000182213 0.000853969 11 1 0.000559081 -0.000208261 -0.000395278 12 6 -0.000244267 -0.000334282 -0.001511548 13 6 -0.017544962 0.000354233 -0.003586594 14 1 0.000683211 0.000393927 0.000205512 15 1 -0.000875625 -0.000099045 0.000058477 16 1 -0.000709618 -0.000118845 -0.000313986 ------------------------------------------------------------------- Cartesian Forces: Max 0.027671118 RMS 0.006880577 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 = 0.000004332 at pt 33 Maximum DWI gradient std dev = 0.004926826 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51374 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787989 1.227357 -0.223003 2 1 0 -1.256830 2.113856 0.185628 3 1 0 -0.822641 1.283482 -1.303873 4 6 0 -1.410734 -0.032246 0.286376 5 6 0 -1.191420 -1.197586 -0.295350 6 1 0 -1.843513 0.000747 1.270669 7 1 0 -1.464031 -2.128407 0.166578 8 1 0 -0.782978 -1.270477 -1.282196 9 6 0 1.193031 -1.196013 0.295353 10 1 0 1.466825 -2.126495 -0.166555 11 1 0 0.784751 -1.269392 1.282232 12 6 0 1.410744 -0.030402 -0.286428 13 6 0 0.786371 1.228353 0.223041 14 1 0 1.843378 0.003163 -1.270765 15 1 0 1.254065 2.115501 -0.185497 16 1 0 0.820947 1.284410 1.303917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082900 0.000000 3 H 1.082881 1.759732 0.000000 4 C 1.494616 2.153971 2.146132 0.000000 5 C 2.459337 3.346830 2.703482 1.320803 0.000000 6 H 2.202216 2.446782 3.052188 1.075741 2.076931 7 H 3.445280 4.247363 3.770225 2.100258 1.074301 8 H 2.713133 3.719241 2.554359 2.094686 1.070515 9 C 3.172673 4.119356 3.573284 2.852021 2.456530 10 H 4.041745 5.052020 4.261819 3.587669 2.818817 11 H 3.312552 4.100849 3.973515 2.709689 2.529659 12 C 2.533852 3.454943 2.783792 2.879035 2.851957 13 C 1.636327 2.227147 2.218879 2.533849 3.172628 14 H 3.085539 4.023357 2.957698 3.607657 3.406352 15 H 2.227149 2.538174 2.501146 3.454943 4.119346 16 H 2.218877 2.501142 3.082524 2.783770 3.573176 6 7 8 9 10 6 H 0.000000 7 H 2.428233 0.000000 8 H 3.042674 1.816266 0.000000 9 C 3.406475 2.818851 2.529588 0.000000 10 H 4.189165 2.949729 2.653118 1.074300 0.000000 11 H 2.919102 2.653227 3.005672 1.070517 1.816269 12 C 3.607729 3.587641 2.709567 1.320802 2.100267 13 C 3.085584 4.041699 3.312513 2.459299 3.445259 14 H 4.477952 4.189093 2.918910 2.076945 2.428274 15 H 4.023380 5.052005 4.100870 3.346799 4.247370 16 H 2.957743 4.261688 3.973412 2.703357 3.770108 11 12 13 14 15 11 H 0.000000 12 C 2.094674 0.000000 13 C 2.713046 1.494612 0.000000 14 H 3.042677 1.075741 2.202229 0.000000 15 H 3.719137 2.153981 1.082900 2.446849 0.000000 16 H 2.554150 2.146110 1.082881 3.052204 1.759732 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): 4.5674677 3.9151909 2.4178553 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 231.1253601431 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661876342 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.97D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.011846807 -0.000412015 0.002225528 2 1 0.000642288 -0.000082065 -0.000092875 3 1 0.000565582 -0.000179626 0.000194916 4 6 -0.000378353 0.000130580 0.001181266 5 6 -0.024970449 0.000062675 -0.004758384 6 1 -0.000647237 0.000436146 -0.000207223 7 1 -0.003565911 0.000318590 -0.000842043 8 1 -0.000794193 -0.000287633 0.000281197 9 6 0.024968488 0.000093594 0.004755666 10 1 0.003565563 0.000323510 0.000841042 11 1 0.000794252 -0.000287588 -0.000281500 12 6 0.000379707 0.000131997 -0.001174526 13 6 -0.011846155 -0.000423338 -0.002227679 14 1 0.000647242 0.000437042 0.000207934 15 1 -0.000642218 -0.000082935 0.000091825 16 1 -0.000565412 -0.000178934 -0.000195143 ------------------------------------------------------------------- Cartesian Forces: Max 0.024970449 RMS 0.005805595 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 = 0.000002418 at pt 33 Maximum DWI gradient std dev = 0.005024792 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82767 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776896 1.226576 -0.221097 2 1 0 -1.249739 2.112916 0.184033 3 1 0 -0.816152 1.280630 -1.302157 4 6 0 -1.411640 -0.031875 0.287544 5 6 0 -1.218964 -1.197353 -0.300366 6 1 0 -1.852322 0.006689 1.268148 7 1 0 -1.512352 -2.124566 0.156189 8 1 0 -0.794373 -1.274550 -1.280111 9 6 0 1.220572 -1.195745 0.300366 10 1 0 1.515141 -2.122588 -0.156178 11 1 0 0.796148 -1.273462 1.280144 12 6 0 1.411651 -0.030030 -0.287589 13 6 0 0.775278 1.227562 0.221133 14 1 0 1.852188 0.009117 -1.268235 15 1 0 1.246974 2.114550 -0.183914 16 1 0 0.814461 1.281567 1.302198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083194 0.000000 3 H 1.083123 1.757685 0.000000 4 C 1.498438 2.153382 2.145793 0.000000 5 C 2.465186 3.345664 2.703007 1.319507 0.000000 6 H 2.205111 2.444300 3.050089 1.075766 2.076317 7 H 3.451578 4.245703 3.769194 2.099226 1.074357 8 H 2.716146 3.718333 2.555368 2.093514 1.070578 9 C 3.182678 4.130763 3.584517 2.878072 2.512412 10 H 4.058885 5.069497 4.281366 3.624088 2.890014 11 H 3.313364 4.105443 3.973812 2.720500 2.562124 12 C 2.524523 3.449295 2.776740 2.881276 2.878010 13 C 1.613943 2.210412 2.203606 2.524520 3.182636 14 H 3.080712 4.019577 2.956000 3.615895 3.438650 15 H 2.210414 2.523680 2.490458 3.449296 4.130752 16 H 2.203603 2.490453 3.072713 2.776721 3.584421 6 7 8 9 10 6 H 0.000000 7 H 2.427814 0.000000 8 H 3.042113 1.816859 0.000000 9 C 3.438768 2.890046 2.562054 0.000000 10 H 4.231115 3.043566 2.704857 1.074356 0.000000 11 H 2.941653 2.704962 3.014078 1.070580 1.816862 12 C 3.615963 3.624060 2.720381 1.319506 2.099233 13 C 3.080756 4.058846 3.313322 2.465154 3.451560 14 H 4.489614 4.231041 2.941467 2.076329 2.427847 15 H 4.019602 5.069483 4.105453 3.345636 4.245707 16 H 2.956046 4.281254 3.973714 2.702900 3.769096 11 12 13 14 15 11 H 0.000000 12 C 2.093504 0.000000 13 C 2.716075 1.498434 0.000000 14 H 3.042116 1.075766 2.205121 0.000000 15 H 3.718244 2.153390 1.083194 2.444358 0.000000 16 H 2.555190 2.145774 1.083122 3.050104 1.757686 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): 4.5706067 3.8672205 2.4008018 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 230.8101948374 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665617391 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.13D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.26D-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 0.007268217 -0.000917190 0.001067982 2 1 0.000405559 -0.000074485 -0.000139180 3 1 0.000401170 -0.000225608 0.000090724 4 6 -0.001198808 0.000349358 0.000832396 5 6 -0.022280752 0.000300090 -0.003897564 6 1 -0.000595267 0.000437132 -0.000191597 7 1 -0.003344442 0.000439660 -0.000773404 8 1 -0.000948939 -0.000323807 0.000184083 9 6 0.022278750 0.000327722 0.003895374 10 1 0.003343934 0.000444234 0.000772621 11 1 0.000949090 -0.000323338 -0.000184364 12 6 0.001199724 0.000351704 -0.000826964 13 6 -0.007267025 -0.000923449 -0.001069705 14 1 0.000595213 0.000437980 0.000192209 15 1 -0.000405537 -0.000075036 0.000138297 16 1 -0.000400888 -0.000224966 -0.000090907 ------------------------------------------------------------------- Cartesian Forces: Max 0.022280752 RMS 0.004927530 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 = 0.000000842 at pt 32 Maximum DWI gradient std dev = 0.005249316 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14159 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769286 1.225156 -0.220235 2 1 0 -1.244839 2.111880 0.181454 3 1 0 -0.810991 1.276750 -1.301486 4 6 0 -1.413792 -0.031215 0.288461 5 6 0 -1.247108 -1.196796 -0.305081 6 1 0 -1.861587 0.013314 1.265609 7 1 0 -1.563536 -2.119177 0.145886 8 1 0 -0.809444 -1.279475 -1.278738 9 6 0 1.248713 -1.195154 0.305078 10 1 0 1.566320 -2.117130 -0.145886 11 1 0 0.811221 -1.278379 1.278767 12 6 0 1.413804 -0.029365 -0.288500 13 6 0 0.767671 1.226136 0.220269 14 1 0 1.861452 0.015755 -1.265688 15 1 0 1.242074 2.113508 -0.181348 16 1 0 0.809305 1.277697 1.301524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083284 1.756353 0.000000 4 C 1.500875 2.152406 2.145244 0.000000 5 C 2.470094 3.344258 2.702120 1.318581 0.000000 6 H 2.206675 2.441260 3.047950 1.075789 2.075817 7 H 3.456797 4.243193 3.767430 2.098175 1.074376 8 H 2.719415 3.717932 2.556327 2.092726 1.070697 9 C 3.194711 4.143617 3.596350 2.905850 2.569323 10 H 4.078169 5.088644 4.301795 3.663436 2.964411 11 H 3.318539 4.114041 3.977180 2.736203 2.598451 12 C 2.518803 3.445892 2.771604 2.885859 2.905791 13 C 1.598838 2.199146 2.193279 2.518801 3.194671 14 H 3.078377 4.017089 2.955223 3.625577 3.472203 15 H 2.199148 2.513238 2.483938 3.445893 4.143604 16 H 2.193276 2.483933 3.066108 2.771589 3.596266 6 7 8 9 10 6 H 0.000000 7 H 2.426960 0.000000 8 H 3.041711 1.817500 0.000000 9 C 3.472317 2.964441 2.598383 0.000000 10 H 4.275705 3.143427 2.762114 1.074376 0.000000 11 H 2.968593 2.762216 3.027770 1.070699 1.817502 12 C 3.625639 3.663408 2.736088 1.318580 2.098181 13 C 3.078420 4.078134 3.318494 2.470068 3.456781 14 H 4.502054 4.275631 2.968414 2.075826 2.426986 15 H 4.017115 5.088630 4.114040 3.344233 4.243194 16 H 2.955270 4.301701 3.977088 2.702031 3.767349 11 12 13 14 15 11 H 0.000000 12 C 2.092717 0.000000 13 C 2.719358 1.500872 0.000000 14 H 3.041713 1.075789 2.206682 0.000000 15 H 3.717858 2.152412 1.083413 2.441308 0.000000 16 H 2.556177 2.145228 1.083284 3.047964 1.756354 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): 4.5762511 3.8099301 2.3808180 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 230.4016075127 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668869210 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-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 0.004237077 -0.001198282 0.000266929 2 1 0.000233821 -0.000068186 -0.000181826 3 1 0.000275813 -0.000254068 0.000018616 4 6 -0.002012599 0.000434712 0.000525260 5 6 -0.019750375 0.000470044 -0.003096308 6 1 -0.000539020 0.000412221 -0.000163973 7 1 -0.002993255 0.000509595 -0.000667977 8 1 -0.001027457 -0.000321386 0.000109021 9 6 0.019748387 0.000494602 0.003094571 10 1 0.002992656 0.000513670 0.000667392 11 1 0.001027635 -0.000320635 -0.000109279 12 6 0.002013235 0.000438003 -0.000520980 13 6 -0.004235577 -0.001201293 -0.000268288 14 1 0.000538944 0.000413003 0.000164494 15 1 -0.000233817 -0.000068501 0.000181105 16 1 -0.000275467 -0.000253496 -0.000018758 ------------------------------------------------------------------- Cartesian Forces: Max 0.019750375 RMS 0.004259220 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 = 0.000000104 at pt 78 Maximum DWI gradient std dev = 0.005697816 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45564 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764211 1.223212 -0.220228 2 1 0 -1.241602 2.110801 0.177833 3 1 0 -0.806827 1.271947 -1.301692 4 6 0 -1.417356 -0.030352 0.289102 5 6 0 -1.275486 -1.195942 -0.309365 6 1 0 -1.871117 0.020344 1.263222 7 1 0 -1.615270 -2.112554 0.136286 8 1 0 -0.827617 -1.284826 -1.278002 9 6 0 1.277089 -1.194264 0.309360 10 1 0 1.618047 -2.110438 -0.136296 11 1 0 0.829396 -1.283715 1.278028 12 6 0 1.417369 -0.028496 -0.289135 13 6 0 0.762598 1.224189 0.220260 14 1 0 1.870982 0.022799 -1.263293 15 1 0 1.238838 2.112424 -0.177739 16 1 0 0.805148 1.272904 1.301727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083591 0.000000 3 H 1.083400 1.755477 0.000000 4 C 1.502477 2.151234 2.144610 0.000000 5 C 2.474198 3.342613 2.700895 1.317912 0.000000 6 H 2.207432 2.438108 3.045982 1.075816 2.075369 7 H 3.461032 4.240058 3.765131 2.097163 1.074354 8 H 2.722712 3.717677 2.556968 2.092203 1.070862 9 C 3.208046 4.157471 3.608378 2.935155 2.626492 10 H 4.098222 5.108339 4.321885 3.704240 3.039538 11 H 3.327016 4.125797 3.982912 2.756228 2.637811 12 C 2.516111 3.444529 2.768298 2.893100 2.935099 13 C 1.589081 2.191963 2.186713 2.516110 3.208010 14 H 3.077859 4.015567 2.955081 3.636746 3.506504 15 H 2.191965 2.505797 2.480810 3.444531 4.157456 16 H 2.186711 2.480806 3.062067 2.768286 3.608304 6 7 8 9 10 6 H 0.000000 7 H 2.425839 0.000000 8 H 3.041411 1.818170 0.000000 9 C 3.506612 3.039565 2.637746 0.000000 10 H 4.321244 3.244788 2.822481 1.074353 0.000000 11 H 2.998927 2.822577 3.046142 1.070863 1.818172 12 C 3.636803 3.704211 2.756117 1.317911 2.097167 13 C 3.077901 4.098191 3.326969 2.474178 3.461020 14 H 4.515151 4.321170 2.998755 2.075377 2.425860 15 H 4.015593 5.108326 4.125787 3.342591 4.240057 16 H 2.955129 4.321806 3.982826 2.700822 3.765065 11 12 13 14 15 11 H 0.000000 12 C 2.092196 0.000000 13 C 2.722667 1.502474 0.000000 14 H 3.041412 1.075816 2.207437 0.000000 15 H 3.717615 2.151238 1.083591 2.438148 0.000000 16 H 2.556844 2.144598 1.083400 3.045996 1.755477 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): 4.5841837 3.7461774 2.3586808 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 229.9219033961 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671719781 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.002511261 -0.001347421 -0.000217678 2 1 0.000139620 -0.000060574 -0.000213466 3 1 0.000204420 -0.000267870 -0.000023942 4 6 -0.002641257 0.000472229 0.000284298 5 6 -0.017443089 0.000579706 -0.002407106 6 1 -0.000483673 0.000378896 -0.000133540 7 1 -0.002599977 0.000525093 -0.000548143 8 1 -0.001045093 -0.000295014 0.000057080 9 6 0.017441162 0.000601486 0.002405750 10 1 0.002599356 0.000528627 0.000547725 11 1 0.001045257 -0.000294098 -0.000057315 12 6 0.002641680 0.000476243 -0.000280987 13 6 -0.002509587 -0.001348744 0.000216611 14 1 0.000483589 0.000379606 0.000133978 15 1 -0.000139621 -0.000060755 0.000212897 16 1 -0.000204048 -0.000267409 0.000023836 ------------------------------------------------------------------- Cartesian Forces: Max 0.017443089 RMS 0.003735601 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 = 0.006135086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76982 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760678 1.220806 -0.220874 2 1 0 -1.239246 2.109739 0.173177 3 1 0 -0.803081 1.266309 -1.302580 4 6 0 -1.422267 -0.029311 0.289482 5 6 0 -1.303898 -1.194827 -0.313164 6 1 0 -1.880770 0.027677 1.261068 7 1 0 -1.666126 -2.105056 0.127746 8 1 0 -0.848293 -1.290280 -1.277778 9 6 0 1.305497 -1.193113 0.313157 10 1 0 1.668894 -2.102871 -0.127764 11 1 0 0.850075 -1.289150 1.277800 12 6 0 1.422280 -0.027448 -0.289510 13 6 0 0.759067 1.221781 0.220905 14 1 0 1.880633 0.030146 -1.261132 15 1 0 1.236480 2.111358 -0.173093 16 1 0 0.801410 1.267273 1.302613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083746 0.000000 3 H 1.083493 1.754843 0.000000 4 C 1.503647 2.150013 2.143988 0.000000 5 C 2.477677 3.340787 2.699435 1.317430 0.000000 6 H 2.207786 2.435168 3.044326 1.075850 2.074971 7 H 3.464495 4.236600 3.762550 2.096269 1.074304 8 H 2.725852 3.717289 2.557109 2.091839 1.071059 9 C 3.221997 4.171826 3.620146 2.965753 2.683509 10 H 4.118047 5.127760 4.340763 3.745534 3.113906 11 H 3.337728 4.139794 3.990195 2.779839 2.679489 12 C 2.515582 3.444614 2.766288 2.902875 2.965700 13 C 1.582654 2.187236 2.182498 2.515582 3.221963 14 H 3.078364 4.014423 2.955019 3.649258 3.541248 15 H 2.187237 2.499825 2.479851 3.444616 4.171810 16 H 2.182496 2.479848 3.059644 2.766280 3.620082 6 7 8 9 10 6 H 0.000000 7 H 2.424673 0.000000 8 H 3.041177 1.818848 0.000000 9 C 3.541350 3.113930 2.679426 0.000000 10 H 4.366716 3.344794 2.884280 1.074303 0.000000 11 H 3.031803 2.884370 3.068458 1.071060 1.818850 12 C 3.649311 3.745505 2.779734 1.317429 2.096272 13 C 3.078404 4.118019 3.337680 2.477661 3.464486 14 H 4.528759 4.366643 3.031640 2.074977 2.424689 15 H 4.014449 5.127746 4.139777 3.340768 4.236598 16 H 2.955066 4.340697 3.990115 2.699375 3.762496 11 12 13 14 15 11 H 0.000000 12 C 2.091834 0.000000 13 C 2.725818 1.503645 0.000000 14 H 3.041179 1.075850 2.207789 0.000000 15 H 3.717238 2.150016 1.083746 2.435201 0.000000 16 H 2.557007 2.143978 1.083493 3.044338 1.754844 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): 4.5942351 3.6787006 2.3352000 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 229.3983950487 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674229961 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.31D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.001604191 -0.001428915 -0.000505470 2 1 0.000098593 -0.000052886 -0.000235730 3 1 0.000172877 -0.000273193 -0.000048054 4 6 -0.003011172 0.000498532 0.000108644 5 6 -0.015366969 0.000650262 -0.001838280 6 1 -0.000428861 0.000346891 -0.000106227 7 1 -0.002223210 0.000504497 -0.000432074 8 1 -0.001021235 -0.000259180 0.000024254 9 6 0.015365124 0.000669562 0.001837241 10 1 0.002222611 0.000507521 0.000431789 11 1 0.001021369 -0.000258182 -0.000024462 12 6 0.003011417 0.000502948 -0.000106124 13 6 -0.001602410 -0.001429512 0.000504636 14 1 0.000428769 0.000347525 0.000106590 15 1 -0.000098593 -0.000053004 0.000235292 16 1 -0.000172500 -0.000272865 0.000047976 ------------------------------------------------------------------- Cartesian Forces: Max 0.015366969 RMS 0.003298432 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 = 0.006333268 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08408 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757988 1.217956 -0.222066 2 1 0 -1.237187 2.108720 0.167455 3 1 0 -0.799252 1.259841 -1.304042 4 6 0 -1.428315 -0.028085 0.289632 5 6 0 -1.332249 -1.193471 -0.316469 6 1 0 -1.890386 0.035323 1.259174 7 1 0 -1.715464 -2.096945 0.120426 8 1 0 -0.870996 -1.295662 -1.277945 9 6 0 1.333844 -1.191721 0.316460 10 1 0 1.718224 -2.094693 -0.120449 11 1 0 0.872780 -1.294509 1.277964 12 6 0 1.428328 -0.026214 -0.289655 13 6 0 0.756381 1.218930 0.222094 14 1 0 1.890247 0.037807 -1.259230 15 1 0 1.234421 2.110337 -0.167380 16 1 0 0.797589 1.260812 1.304073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083891 0.000000 3 H 1.083573 1.754333 0.000000 4 C 1.504589 2.148812 2.143424 0.000000 5 C 2.480659 3.338815 2.697801 1.317085 0.000000 6 H 2.207944 2.432590 3.043040 1.075892 2.074633 7 H 3.467366 4.233034 3.759863 2.095535 1.074242 8 H 2.728722 3.716597 2.556643 2.091567 1.071276 9 C 3.236096 4.186325 3.631293 2.997381 2.740192 10 H 4.137100 5.146458 4.357922 3.786785 3.186849 11 H 3.349921 4.155377 3.998393 2.806362 2.722972 12 C 2.516446 3.445557 2.764965 2.914787 2.997331 13 C 1.578161 2.183810 2.179624 2.516446 3.236063 14 H 3.079222 4.013098 2.954451 3.662808 3.576216 15 H 2.183811 2.494186 2.480156 3.445558 4.186308 16 H 2.179623 2.480154 3.058131 2.764958 3.631236 6 7 8 9 10 6 H 0.000000 7 H 2.423615 0.000000 8 H 3.040995 1.819512 0.000000 9 C 3.576312 3.186870 2.722912 0.000000 10 H 4.411620 3.442127 2.946575 1.074242 0.000000 11 H 3.066577 2.946660 3.094095 1.071277 1.819513 12 C 3.662857 3.786756 2.806261 1.317084 2.095538 13 C 3.079259 4.137074 3.349872 2.480647 3.467359 14 H 4.542637 4.411549 3.066423 2.074638 2.423628 15 H 4.013123 5.146443 4.155354 3.338799 4.233031 16 H 2.954497 4.357866 3.998319 2.697753 3.759820 11 12 13 14 15 11 H 0.000000 12 C 2.091563 0.000000 13 C 2.728696 1.504587 0.000000 14 H 3.040996 1.075892 2.207946 0.000000 15 H 3.716554 2.148814 1.083891 2.432617 0.000000 16 H 2.556560 2.143417 1.083572 3.043052 1.754334 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): 4.6063237 3.6095403 2.3110299 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 228.8538605555 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676443142 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.30D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129531 -0.001467567 -0.000693670 2 1 0.000083084 -0.000046785 -0.000252964 3 1 0.000163060 -0.000275019 -0.000062643 4 6 -0.003137453 0.000519214 -0.000014250 5 6 -0.013510189 0.000694585 -0.001377583 6 1 -0.000372890 0.000318417 -0.000083444 7 1 -0.001888362 0.000467314 -0.000329256 8 1 -0.000972990 -0.000222911 0.000004636 9 6 0.013508433 0.000711670 0.001376800 10 1 0.001887801 0.000469886 0.000329071 11 1 0.000973092 -0.000221887 -0.000004817 12 6 0.003137548 0.000523727 0.000016136 13 6 -0.001127688 -0.001467918 0.000693019 14 1 0.000372786 0.000318972 0.000083739 15 1 -0.000083077 -0.000046877 0.000252637 16 1 -0.000162684 -0.000274820 0.000062588 ------------------------------------------------------------------- Cartesian Forces: Max 0.013510189 RMS 0.002917141 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 = 0.006342454 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39837 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755735 1.214674 -0.223779 2 1 0 -1.235139 2.107745 0.160558 3 1 0 -0.794994 1.252485 -1.306052 4 6 0 -1.435232 -0.026662 0.289582 5 6 0 -1.360494 -1.191890 -0.319292 6 1 0 -1.899751 0.043317 1.257553 7 1 0 -1.763099 -2.088377 0.114386 8 1 0 -0.895396 -1.300904 -1.278418 9 6 0 1.362086 -1.190104 0.319281 10 1 0 1.765849 -2.086062 -0.114414 11 1 0 0.897182 -1.299725 1.278433 12 6 0 1.435245 -0.024782 -0.289602 13 6 0 0.754132 1.215648 0.223806 14 1 0 1.899609 0.045814 -1.257602 15 1 0 1.232374 2.109359 -0.160490 16 1 0 0.793341 1.253459 1.306081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083645 1.753894 0.000000 4 C 1.505381 2.147645 2.142935 0.000000 5 C 2.483225 3.336699 2.696007 1.316840 0.000000 6 H 2.207984 2.430426 3.042145 1.075938 2.074361 7 H 3.469767 4.229458 3.757157 2.094960 1.074177 8 H 2.731283 3.715504 2.555512 2.091349 1.071505 9 C 3.250082 4.200783 3.641557 3.029764 2.796465 10 H 4.155142 5.164258 4.373078 3.827696 3.258149 11 H 3.363180 4.172205 4.007093 2.835255 2.767933 12 C 2.518129 3.446922 2.763792 2.928327 3.029716 13 C 1.574811 2.181064 2.177525 2.518130 3.250052 14 H 3.079915 4.011158 2.952843 3.676982 3.611178 15 H 2.181064 2.488312 2.481283 3.446923 4.200765 16 H 2.177524 2.481282 3.057130 2.763788 3.641507 6 7 8 9 10 6 H 0.000000 7 H 2.422730 0.000000 8 H 3.040857 1.820145 0.000000 9 C 3.611268 3.258168 2.767877 0.000000 10 H 4.455689 3.536359 3.008921 1.074177 0.000000 11 H 3.102745 3.008999 3.122632 1.071506 1.820146 12 C 3.677026 3.827668 2.835161 1.316840 2.094962 13 C 3.079949 4.155118 3.363132 2.483217 3.469762 14 H 4.556440 4.455621 3.102602 2.074364 2.422739 15 H 4.011182 5.164243 4.172178 3.336685 4.229453 16 H 2.952887 4.373030 4.007024 2.695969 3.757124 11 12 13 14 15 11 H 0.000000 12 C 2.091346 0.000000 13 C 2.731264 1.505380 0.000000 14 H 3.040857 1.075938 2.207985 0.000000 15 H 3.715469 2.147646 1.084029 2.430448 0.000000 16 H 2.555445 2.142929 1.083645 3.042155 1.753895 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): 4.6203806 3.5400863 2.2866457 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 228.3043005017 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678394138 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868106 -0.001469289 -0.000833852 2 1 0.000076398 -0.000042810 -0.000267966 3 1 0.000163060 -0.000275516 -0.000072144 4 6 -0.003075020 0.000530292 -0.000099001 5 6 -0.011856913 0.000718195 -0.001008265 6 1 -0.000315164 0.000292490 -0.000064453 7 1 -0.001600314 0.000425304 -0.000242193 8 1 -0.000912866 -0.000190091 -0.000006814 9 6 0.011855251 0.000733301 0.001007684 10 1 0.001599795 0.000427487 0.000242081 11 1 0.000912940 -0.000189076 0.000006661 12 6 0.003074994 0.000534668 0.000100392 13 6 -0.000866243 -0.001469595 0.000833347 14 1 0.000315048 0.000292962 0.000064689 15 1 -0.000076383 -0.000042890 0.000267727 16 1 -0.000162689 -0.000275431 0.000072106 ------------------------------------------------------------------- Cartesian Forces: Max 0.011856913 RMS 0.002578040 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 = 0.006287421 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71268 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753691 1.210983 -0.226041 2 1 0 -1.233015 2.106802 0.152333 3 1 0 -0.790071 1.244148 -1.308634 4 6 0 -1.442751 -0.025040 0.289355 5 6 0 -1.388609 -1.190094 -0.321652 6 1 0 -1.908596 0.051672 1.256233 7 1 0 -1.809036 -2.079439 0.109656 8 1 0 -0.921298 -1.305999 -1.279154 9 6 0 1.390197 -1.188272 0.321640 10 1 0 1.811775 -2.077062 -0.109688 11 1 0 0.923085 -1.304790 1.279166 12 6 0 1.442763 -0.023149 -0.289371 13 6 0 0.752093 1.211956 0.226067 14 1 0 1.908451 0.054182 -1.256276 15 1 0 1.230250 2.108414 -0.152271 16 1 0 0.788430 1.245124 1.308662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083712 1.753509 0.000000 4 C 1.506051 2.146512 2.142521 0.000000 5 C 2.485445 3.334426 2.694052 1.316667 0.000000 6 H 2.207928 2.428696 3.041651 1.075988 2.074148 7 H 3.471790 4.225901 3.754473 2.094519 1.074113 8 H 2.733558 3.713965 2.553691 2.091169 1.071739 9 C 3.263837 4.215142 3.650757 3.062636 2.852295 10 H 4.172097 5.181132 4.386059 3.868070 3.327777 11 H 3.377327 4.190165 4.016055 2.866124 2.814196 12 C 2.520219 3.448418 2.762333 2.942978 3.062592 13 C 1.572192 2.178725 2.175917 2.520219 3.263808 14 H 3.080028 4.008272 2.949709 3.691315 3.645868 15 H 2.178725 2.482028 2.483109 3.448419 4.215123 16 H 2.175916 2.483108 3.056453 2.762331 3.650713 6 7 8 9 10 6 H 0.000000 7 H 2.422020 0.000000 8 H 3.040759 1.820737 0.000000 9 C 3.645951 3.327792 2.814144 0.000000 10 H 4.498712 3.627449 3.071137 1.074113 0.000000 11 H 3.139894 3.071208 3.153847 1.071739 1.820738 12 C 3.691355 3.868042 2.866035 1.316666 2.094521 13 C 3.080060 4.172075 3.377281 2.485438 3.471786 14 H 4.569744 4.498647 3.139761 2.074150 2.422027 15 H 4.008295 5.181117 4.190136 3.334413 4.225896 16 H 2.949750 4.386018 4.015991 2.694022 3.754447 11 12 13 14 15 11 H 0.000000 12 C 2.091167 0.000000 13 C 2.733544 1.506049 0.000000 14 H 3.040759 1.075988 2.207928 0.000000 15 H 3.713936 2.146513 1.084164 2.428714 0.000000 16 H 2.553637 2.142516 1.083712 3.041660 1.753510 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): 4.6362967 3.4712785 2.2623829 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 227.7601790028 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680112929 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000714157 -0.001437797 -0.000945822 2 1 0.000071688 -0.000040840 -0.000281260 3 1 0.000166675 -0.000274849 -0.000077978 4 6 -0.002884281 0.000528552 -0.000158132 5 6 -0.010390502 0.000724860 -0.000714792 6 1 -0.000256541 0.000267795 -0.000048395 7 1 -0.001355345 0.000383730 -0.000169990 8 1 -0.000848859 -0.000161566 -0.000013439 9 6 0.010388935 0.000738196 0.000714367 10 1 0.001354867 0.000385580 0.000169929 11 1 0.000848912 -0.000160580 0.000013312 12 6 0.002884163 0.000532634 0.000159144 13 6 -0.000712313 -0.001438129 0.000945434 14 1 0.000256415 0.000268183 0.000048580 15 1 -0.000071663 -0.000040914 0.000281089 16 1 -0.000166308 -0.000274854 0.000077953 ------------------------------------------------------------------- Cartesian Forces: Max 0.010390502 RMS 0.002274709 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 = 0.006257162 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02700 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751721 1.206915 -0.228895 2 1 0 -1.230820 2.105878 0.142620 3 1 0 -0.784319 1.234748 -1.311823 4 6 0 -1.450620 -0.023223 0.288964 5 6 0 -1.416577 -1.188095 -0.323572 6 1 0 -1.916630 0.060375 1.255250 7 1 0 -1.853333 -2.070183 0.106257 8 1 0 -0.948603 -1.310955 -1.280143 9 6 0 1.418161 -1.186237 0.323559 10 1 0 1.856062 -2.067747 -0.106290 11 1 0 0.950391 -1.309714 1.280151 12 6 0 1.450631 -0.021321 -0.288978 13 6 0 0.750129 1.207887 0.228921 14 1 0 1.916480 0.062897 -1.255288 15 1 0 1.228054 2.107487 -0.142562 16 1 0 0.782690 1.235722 1.311849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753178 0.000000 4 C 1.506611 2.145413 2.142187 0.000000 5 C 2.487382 3.331981 2.691943 1.316543 0.000000 6 H 2.207771 2.427419 3.041569 1.076041 2.073984 7 H 3.473506 4.222360 3.751840 2.094183 1.074052 8 H 2.735608 3.711960 2.551195 2.091021 1.071971 9 C 3.277311 4.229403 3.658765 3.095755 2.907666 10 H 4.187956 5.197108 4.396748 3.907742 3.395756 11 H 3.392319 4.209266 4.025150 2.898683 2.861688 12 C 2.522405 3.449845 2.760240 2.958256 3.095713 13 C 1.570080 2.176693 2.174659 2.522406 3.277284 14 H 3.079214 4.004175 2.944614 3.705333 3.679993 15 H 2.176693 2.475357 2.485657 3.449845 4.229385 16 H 2.174659 2.485657 3.056006 2.760238 3.658725 6 7 8 9 10 6 H 0.000000 7 H 2.421460 0.000000 8 H 3.040697 1.821281 0.000000 9 C 3.680070 3.395769 2.861640 0.000000 10 H 4.540472 3.715480 3.133178 1.074052 0.000000 11 H 3.177668 3.133243 3.187677 1.071972 1.821282 12 C 3.705369 3.907713 2.898601 1.316543 2.094184 13 C 3.079243 4.187935 3.392274 2.487378 3.473504 14 H 4.582089 4.540410 3.177545 2.073985 2.421465 15 H 4.004196 5.197093 4.209236 3.331970 4.222355 16 H 2.944652 4.396713 4.025092 2.691919 3.751820 11 12 13 14 15 11 H 0.000000 12 C 2.091019 0.000000 13 C 2.735599 1.506610 0.000000 14 H 3.040697 1.076041 2.207771 0.000000 15 H 3.711936 2.145413 1.084294 2.427434 0.000000 16 H 2.551152 2.142183 1.083775 3.041577 1.753179 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): 4.6539256 3.4037713 2.2384835 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 227.2283786146 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681626134 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= 4.41D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618217 -0.001379348 -0.001033882 2 1 0.000067204 -0.000040690 -0.000292005 3 1 0.000170707 -0.000272406 -0.000080216 4 6 -0.002616929 0.000513473 -0.000200590 5 6 -0.009093859 0.000718824 -0.000484236 6 1 -0.000198857 0.000243532 -0.000034965 7 1 -0.001147632 0.000344592 -0.000110907 8 1 -0.000785422 -0.000136850 -0.000017039 9 6 0.009092388 0.000730576 0.000483928 10 1 0.001147192 0.000346157 0.000110878 11 1 0.000785461 -0.000135907 0.000016936 12 6 0.002616747 0.000517169 0.000201320 13 6 -0.000616426 -0.001379721 0.001033586 14 1 0.000198725 0.000243839 0.000035108 15 1 -0.000067171 -0.000040758 0.000291884 16 1 -0.000170346 -0.000272480 0.000080199 ------------------------------------------------------------------- Cartesian Forces: Max 0.009093859 RMS 0.002003500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006314110 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34132 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749737 1.202506 -0.232381 2 1 0 -1.228584 2.104953 0.131297 3 1 0 -0.777624 1.224228 -1.315640 4 6 0 -1.458619 -0.021225 0.288414 5 6 0 -1.444384 -1.185902 -0.325080 6 1 0 -1.923563 0.069383 1.254643 7 1 0 -1.896056 -2.060644 0.104197 8 1 0 -0.977264 -1.315780 -1.281397 9 6 0 1.445963 -1.184008 0.325066 10 1 0 1.898773 -2.058151 -0.104232 11 1 0 0.979054 -1.314504 1.281402 12 6 0 1.458629 -0.019312 -0.288426 13 6 0 0.748150 1.203477 0.232406 14 1 0 1.923409 0.071916 -1.254676 15 1 0 1.225818 2.106559 -0.131243 16 1 0 0.776009 1.225199 1.315666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083836 1.752903 0.000000 4 C 1.507070 2.144350 2.141938 0.000000 5 C 2.489101 3.329351 2.689704 1.316453 0.000000 6 H 2.207505 2.426613 3.041908 1.076096 2.073856 7 H 3.474980 4.218822 3.749295 2.093924 1.073993 8 H 2.737512 3.709485 2.548072 2.090904 1.072199 9 C 3.290486 4.243584 3.665495 3.128898 2.962566 10 H 4.202727 5.212223 4.405068 3.946558 3.462122 11 H 3.408167 4.229550 4.034316 2.932720 2.910391 12 C 2.524453 3.451055 2.757243 2.973732 3.128859 13 C 1.568341 2.174939 2.173676 2.524453 3.290460 14 H 3.077180 3.998652 2.937196 3.718590 3.713258 15 H 2.174939 2.468404 2.488993 3.451055 4.243567 16 H 2.173675 2.488993 3.055740 2.757241 3.665460 6 7 8 9 10 6 H 0.000000 7 H 2.421012 0.000000 8 H 3.040667 1.821777 0.000000 9 C 3.713328 3.462133 2.910346 0.000000 10 H 4.580742 3.800549 3.195062 1.073993 0.000000 11 H 3.215750 3.195120 3.224146 1.072199 1.821778 12 C 3.718622 3.946530 2.932643 1.316453 2.093924 13 C 3.077205 4.202708 3.408124 2.489098 3.474978 14 H 4.593026 4.580684 3.215637 2.073857 2.421015 15 H 3.998672 5.212209 4.229520 3.329341 4.218816 16 H 2.937231 4.405037 4.034263 2.689684 3.749279 11 12 13 14 15 11 H 0.000000 12 C 2.090903 0.000000 13 C 2.737506 1.507069 0.000000 14 H 3.040668 1.076096 2.207505 0.000000 15 H 3.709466 2.144350 1.084420 2.426625 0.000000 16 H 2.548037 2.141935 1.083836 3.041915 1.752904 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): 4.6731112 3.3380293 2.2151275 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 226.7136545532 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682957656 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= 4.39D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-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 0.000555080 -0.001301520 -0.001096347 2 1 0.000063039 -0.000042233 -0.000298931 3 1 0.000173270 -0.000267511 -0.000078554 4 6 -0.002313174 0.000486154 -0.000231694 5 6 -0.007949978 0.000704440 -0.000306320 6 1 -0.000144345 0.000219368 -0.000024334 7 1 -0.000971657 0.000308645 -0.000063475 8 1 -0.000724571 -0.000115069 -0.000018350 9 6 0.007948602 0.000714775 0.000306098 10 1 0.000971255 0.000309968 0.000063465 11 1 0.000724598 -0.000114177 0.000018270 12 6 0.002312952 0.000489423 0.000232217 13 6 -0.000553368 -0.001301930 0.001096122 14 1 0.000144211 0.000219597 0.000024441 15 1 -0.000062997 -0.000042297 0.000298846 16 1 -0.000172916 -0.000267633 0.000078543 ------------------------------------------------------------------- Cartesian Forces: Max 0.007949978 RMS 0.001761726 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 = 0.006526444 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65564 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747677 1.197795 -0.236513 2 1 0 -1.226334 2.104005 0.118310 3 1 0 -0.769927 1.212574 -1.320078 4 6 0 -1.466562 -0.019069 0.287706 5 6 0 -1.472012 -1.183521 -0.326209 6 1 0 -1.929157 0.078628 1.254438 7 1 0 -1.937269 -2.050850 0.103464 8 1 0 -1.007251 -1.320465 -1.282937 9 6 0 1.473587 -1.181590 0.326195 10 1 0 1.939974 -2.048301 -0.103500 11 1 0 1.009042 -1.319152 1.282939 12 6 0 1.466571 -0.017144 -0.287716 13 6 0 0.746096 1.198763 0.236538 14 1 0 1.928996 0.081170 -1.254467 15 1 0 1.223569 2.105609 -0.118259 16 1 0 0.768327 1.213539 1.320103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.083894 1.752688 0.000000 4 C 1.507434 2.143326 2.141778 0.000000 5 C 2.490657 3.326527 2.687372 1.316385 0.000000 6 H 2.207117 2.426293 3.042660 1.076155 2.073752 7 H 3.476263 4.215266 3.746878 2.093715 1.073938 8 H 2.739345 3.706546 2.544404 2.090817 1.072420 9 C 3.303350 4.257690 3.670911 3.161868 3.016984 10 H 4.216432 5.226505 4.411001 3.984383 3.526910 11 H 3.424882 4.251031 4.043521 2.968050 2.960301 12 C 2.526181 3.451937 2.753162 2.989043 3.161833 13 C 1.566887 2.173459 2.172917 2.526181 3.303327 14 H 3.073705 3.991552 2.927212 3.730705 3.745393 15 H 2.173459 2.461299 2.493172 3.451937 4.257673 16 H 2.172917 2.493173 3.055615 2.753161 3.670880 6 7 8 9 10 6 H 0.000000 7 H 2.420636 0.000000 8 H 3.040665 1.822225 0.000000 9 C 3.745457 3.526919 2.960261 0.000000 10 H 4.619306 3.882763 3.256831 1.073937 0.000000 11 H 3.253861 3.256883 3.263305 1.072420 1.822225 12 C 3.730734 3.984357 2.967980 1.316385 2.093715 13 C 3.073728 4.216413 3.424842 2.490655 3.476262 14 H 4.602168 4.619252 3.253758 2.073753 2.420639 15 H 3.991570 5.226491 4.251002 3.326518 4.215260 16 H 2.927243 4.410974 4.043472 2.687357 3.746865 11 12 13 14 15 11 H 0.000000 12 C 2.090816 0.000000 13 C 2.739341 1.507434 0.000000 14 H 3.040665 1.076155 2.207116 0.000000 15 H 3.706529 2.143326 1.084541 2.426304 0.000000 16 H 2.544375 2.141776 1.083894 3.042666 1.752689 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): 4.6937137 3.2743706 2.1924477 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 226.2193588825 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684128934 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= 4.37D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 3.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000510021 -0.001211379 -0.001129952 2 1 0.000059639 -0.000045297 -0.000300825 3 1 0.000173101 -0.000259643 -0.000072822 4 6 -0.002002873 0.000448233 -0.000253976 5 6 -0.006942510 0.000685338 -0.000172978 6 1 -0.000095155 0.000195241 -0.000016824 7 1 -0.000822703 0.000276212 -0.000026683 8 1 -0.000666825 -0.000095392 -0.000017565 9 6 0.006941225 0.000694407 0.000172817 10 1 0.000822337 0.000277330 0.000026684 11 1 0.000666843 -0.000094555 0.000017504 12 6 0.002002632 0.000451071 0.000254353 13 6 -0.000508409 -0.001211813 0.001129782 14 1 0.000095024 0.000195400 0.000016903 15 1 -0.000059588 -0.000045359 0.000300766 16 1 -0.000172757 -0.000259796 0.000072815 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942510 RMS 0.001546920 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 = 0.006989083 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96996 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745501 1.192815 -0.241274 2 1 0 -1.224082 2.103000 0.103696 3 1 0 -0.761235 1.199824 -1.325086 4 6 0 -1.474306 -0.016783 0.286841 5 6 0 -1.499448 -1.180950 -0.327004 6 1 0 -1.933249 0.088020 1.254638 7 1 0 -1.977047 -2.040817 0.103995 8 1 0 -1.038516 -1.324977 -1.284781 9 6 0 1.501017 -1.178983 0.326989 10 1 0 1.979739 -2.038215 -0.104030 11 1 0 1.040308 -1.323624 1.284780 12 6 0 1.474313 -0.014848 -0.286849 13 6 0 0.743927 1.193781 0.241298 14 1 0 1.933082 0.090569 -1.254663 15 1 0 1.221318 2.104601 -0.103648 16 1 0 0.759652 1.200780 1.325110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084658 0.000000 3 H 1.083949 1.752533 0.000000 4 C 1.507710 2.142344 2.141707 0.000000 5 C 2.492097 3.323501 2.684997 1.316329 0.000000 6 H 2.206597 2.426464 3.043797 1.076218 2.073659 7 H 3.477397 4.211671 3.744626 2.093536 1.073886 8 H 2.741175 3.703152 2.540301 2.090760 1.072632 9 C 3.315900 4.271702 3.675032 3.194506 3.070912 10 H 4.229104 5.239970 4.414614 4.021118 3.590176 11 H 3.442444 4.273661 4.052746 3.004496 3.011405 12 C 2.527469 3.452411 2.747915 3.003910 3.194473 13 C 1.565653 2.172250 2.172351 2.527469 3.315878 14 H 3.068666 3.982801 2.914576 3.741397 3.776185 15 H 2.172250 2.454175 2.498210 3.452411 4.271686 16 H 2.172351 2.498210 3.055591 2.747914 3.675004 6 7 8 9 10 6 H 0.000000 7 H 2.420299 0.000000 8 H 3.040684 1.822626 0.000000 9 C 3.776243 3.590183 3.011369 0.000000 10 H 4.656000 3.962252 3.318545 1.073886 0.000000 11 H 3.291760 3.318592 3.305171 1.072632 1.822627 12 C 3.741422 4.021094 3.004432 1.316329 2.093536 13 C 3.068686 4.229087 3.442406 2.492096 3.477397 14 H 4.609242 4.655949 3.291667 2.073660 2.420300 15 H 3.982817 5.239957 4.273632 3.323493 4.211666 16 H 2.914604 4.414589 4.052701 2.684985 3.744616 11 12 13 14 15 11 H 0.000000 12 C 2.090760 0.000000 13 C 2.741173 1.507710 0.000000 14 H 3.040684 1.076218 2.206596 0.000000 15 H 3.703137 2.142343 1.084658 2.426473 0.000000 16 H 2.540278 2.141706 1.083949 3.043803 1.752534 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): 4.7156268 3.2129782 2.1705291 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 225.7476219599 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685158941 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= 4.35D-02 4.92D-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= 1.42D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-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 0.000473479 -0.001114602 -0.001131899 2 1 0.000057275 -0.000049549 -0.000296737 3 1 0.000169358 -0.000248463 -0.000063244 4 6 -0.001707128 0.000401416 -0.000268319 5 6 -0.006055969 0.000664021 -0.000077745 6 1 -0.000053012 0.000171227 -0.000012606 7 1 -0.000696751 0.000247384 0.000000235 8 1 -0.000611919 -0.000077192 -0.000014781 9 6 0.006054768 0.000671960 0.000077628 10 1 0.000696417 0.000248327 -0.000000229 11 1 0.000611928 -0.000076414 0.000014737 12 6 0.001706889 0.000403844 0.000268592 13 6 -0.000471982 -0.001115045 0.001131770 14 1 0.000052889 0.000171327 0.000012663 15 1 -0.000057216 -0.000049609 0.000296695 16 1 -0.000169028 -0.000248632 0.000063240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055969 RMS 0.001356510 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 = 0.007813480 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28428 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743190 1.187599 -0.246603 2 1 0 -1.221819 2.101898 0.087603 3 1 0 -0.751630 1.186073 -1.330569 4 6 0 -1.481755 -0.014407 0.285824 5 6 0 -1.526682 -1.178183 -0.327523 6 1 0 -1.935783 0.097449 1.255222 7 1 0 -2.015497 -2.030557 0.105665 8 1 0 -1.070982 -1.329261 -1.286939 9 6 0 1.528246 -1.176180 0.327507 10 1 0 2.018175 -2.027904 -0.105701 11 1 0 1.072775 -1.327866 1.286936 12 6 0 1.481760 -0.012461 -0.285832 13 6 0 0.741623 1.188564 0.246626 14 1 0 1.935609 0.100002 -1.255244 15 1 0 1.219056 2.103497 -0.087557 16 1 0 0.750065 1.187019 1.330592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752435 0.000000 4 C 1.507904 2.141402 2.141719 0.000000 5 C 2.493458 3.320272 2.682632 1.316278 0.000000 6 H 2.205943 2.427117 3.045265 1.076284 2.073568 7 H 3.478417 4.208020 3.742570 2.093370 1.073840 8 H 2.743052 3.699321 2.535901 2.090732 1.072831 9 C 3.328135 4.285582 3.677947 3.226695 3.124365 10 H 4.240808 5.252637 4.416081 4.056719 3.652019 11 H 3.460786 4.297307 4.061979 3.041878 3.063668 12 C 2.528258 3.452435 2.741531 3.018147 3.226666 13 C 1.564592 2.171307 2.171948 2.528257 3.328115 14 H 3.062056 3.972427 2.899392 3.750514 3.805507 15 H 2.171307 2.447152 2.504067 3.452435 4.285567 16 H 2.171948 2.504067 3.055629 2.741530 3.677921 6 7 8 9 10 6 H 0.000000 7 H 2.419968 0.000000 8 H 3.040718 1.822984 0.000000 9 C 3.805560 3.652025 3.063634 0.000000 10 H 4.690737 4.039206 3.380283 1.073840 0.000000 11 H 3.329256 3.380325 3.349706 1.072832 1.822984 12 C 3.750537 4.056696 3.041820 1.316278 2.093371 13 C 3.062075 4.240792 3.460752 2.493458 3.478417 14 H 4.614122 4.690691 3.329172 2.073568 2.419969 15 H 3.972442 5.252624 4.297280 3.320265 4.208015 16 H 2.899418 4.416059 4.061939 2.682621 3.742562 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 C 2.743050 1.507903 0.000000 14 H 3.040719 1.076284 2.205942 0.000000 15 H 3.699308 2.141402 1.084768 2.427124 0.000000 16 H 2.535881 2.141718 1.084000 3.045270 1.752435 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): 4.7387884 3.1538974 2.1494027 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 225.2992598143 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686064102 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= 4.33D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-08. 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 0.000439024 -0.001015349 -0.001100984 2 1 0.000055892 -0.000054437 -0.000286094 3 1 0.000161600 -0.000233838 -0.000050557 4 6 -0.001439477 0.000347385 -0.000274900 5 6 -0.005275673 0.000641888 -0.000015157 6 1 -0.000019019 0.000147467 -0.000011489 7 1 -0.000590300 0.000222026 0.000018073 8 1 -0.000559255 -0.000060084 -0.000010285 9 6 0.005274551 0.000648820 0.000015071 10 1 0.000589998 0.000222823 -0.000018066 11 1 0.000559254 -0.000059367 0.000010255 12 6 0.001439259 0.000349442 0.000275102 13 6 -0.000437650 -0.001015786 0.001100885 14 1 0.000018909 0.000147518 0.000011528 15 1 -0.000055824 -0.000054497 0.000286062 16 1 -0.000161289 -0.000234011 0.000050555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275673 RMS 0.001187714 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 = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009083881 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59860 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740749 1.182176 -0.252397 2 1 0 -1.219520 2.100652 0.070289 3 1 0 -0.741269 1.171472 -1.336391 4 6 0 -1.488865 -0.011985 0.284668 5 6 0 -1.553726 -1.175206 -0.327841 6 1 0 -1.936811 0.106786 1.256147 7 1 0 -2.052763 -2.020073 0.108282 8 1 0 -1.104545 -1.333237 -1.289418 9 6 0 1.555285 -1.173168 0.327825 10 1 0 2.055427 -2.017371 -0.108318 11 1 0 1.106339 -1.331798 1.289412 12 6 0 1.488869 -0.010029 -0.284674 13 6 0 0.739189 1.183138 0.252420 14 1 0 1.936630 0.109342 -1.256166 15 1 0 1.216759 2.102247 -0.070244 16 1 0 0.739724 1.172407 1.336414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084872 0.000000 3 H 1.084047 1.752384 0.000000 4 C 1.508024 2.140500 2.141799 0.000000 5 C 2.494769 3.316843 2.680328 1.316228 0.000000 6 H 2.205161 2.428223 3.046987 1.076353 2.073470 7 H 3.479349 4.204297 3.740729 2.093206 1.073798 8 H 2.745006 3.695079 2.531351 2.090730 1.073017 9 C 3.340070 4.299275 3.679825 3.258383 3.177397 10 H 4.251642 5.264531 4.415698 4.091213 3.712603 11 H 3.479795 4.321759 4.071224 3.080017 3.117047 12 C 2.528554 3.452006 2.734148 3.031675 3.258356 13 C 1.563668 2.170610 2.171685 2.528554 3.340052 14 H 3.053994 3.960566 2.881961 3.758045 3.833332 15 H 2.170610 2.440329 2.510647 3.452006 4.299261 16 H 2.171685 2.510647 3.055688 2.734148 3.679802 6 7 8 9 10 6 H 0.000000 7 H 2.419621 0.000000 8 H 3.040762 1.823301 0.000000 9 C 3.833380 3.712608 3.117017 0.000000 10 H 4.723534 4.113897 3.442160 1.073798 0.000000 11 H 3.366214 3.442197 3.396819 1.073018 1.823301 12 C 3.758066 4.091191 3.079965 1.316228 2.093206 13 C 3.054011 4.251627 3.479764 2.494769 3.479349 14 H 4.616846 4.723493 3.366138 2.073470 2.419622 15 H 3.960579 5.264520 4.321735 3.316836 4.204292 16 H 2.881984 4.415679 4.071188 2.680319 3.740723 11 12 13 14 15 11 H 0.000000 12 C 2.090730 0.000000 13 C 2.745006 1.508024 0.000000 14 H 3.040762 1.076353 2.205160 0.000000 15 H 3.695068 2.140499 1.084872 2.428230 0.000000 16 H 2.531335 2.141798 1.084047 3.046991 1.752384 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): 4.7631852 3.0970365 2.1290410 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 224.8736515335 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686858268 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= 4.30D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.04D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-08. 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 0.000402456 -0.000916478 -0.001038333 2 1 0.000055128 -0.000059202 -0.000268807 3 1 0.000149817 -0.000215877 -0.000035970 4 6 -0.001206848 0.000287742 -0.000273802 5 6 -0.004587702 0.000619569 0.000019718 6 1 0.000006523 0.000124110 -0.000012845 7 1 -0.000500177 0.000199759 0.000027869 8 1 -0.000508303 -0.000043856 -0.000004676 9 6 0.004586654 0.000625604 -0.000019781 10 1 0.000499904 0.000200431 -0.000027862 11 1 0.000508292 -0.000043201 0.000004657 12 6 0.001206666 0.000289476 0.000273953 13 6 -0.000401210 -0.000916895 0.001038255 14 1 -0.000006617 0.000124124 0.000012871 15 1 -0.000055053 -0.000059263 0.000268783 16 1 -0.000149530 -0.000216043 0.000035970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587702 RMS 0.001037636 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 = 0.010824047 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91294 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738199 1.176568 -0.258516 2 1 0 -1.217152 2.099211 0.052110 3 1 0 -0.730380 1.156222 -1.342385 4 6 0 -1.495641 -0.009573 0.283393 5 6 0 -1.580614 -1.171998 -0.328055 6 1 0 -1.936477 0.115885 1.257359 7 1 0 -2.089034 -2.009364 0.111592 8 1 0 -1.139093 -1.336799 -1.292230 9 6 0 1.582167 -1.169924 0.328038 10 1 0 2.091684 -2.006613 -0.111627 11 1 0 1.140888 -1.335316 1.292222 12 6 0 1.495642 -0.007608 -0.283399 13 6 0 0.736648 1.177527 0.258538 14 1 0 1.936288 0.118442 -1.257375 15 1 0 1.214392 2.100804 -0.052066 16 1 0 0.728856 1.157145 1.342407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084968 0.000000 3 H 1.084088 1.752367 0.000000 4 C 1.508083 2.139631 2.141928 0.000000 5 C 2.496049 3.313222 2.678128 1.316176 0.000000 6 H 2.204267 2.429740 3.048875 1.076423 2.073359 7 H 3.480215 4.200489 3.739107 2.093034 1.073761 8 H 2.747052 3.690462 2.526800 2.090752 1.073188 9 C 3.351741 4.312722 3.680916 3.289576 3.230115 10 H 4.261743 5.275699 4.413880 4.124695 3.772160 11 H 3.499331 4.346747 4.080510 3.118752 3.171521 12 C 2.528426 3.451160 2.726010 3.044508 3.289552 13 C 1.562856 2.170126 2.171539 2.528426 3.351725 14 H 3.044706 3.947453 2.862750 3.764106 3.859724 15 H 2.170126 2.433775 2.517796 3.451160 4.312709 16 H 2.171539 2.517797 3.055729 2.726009 3.680896 6 7 8 9 10 6 H 0.000000 7 H 2.419244 0.000000 8 H 3.040809 1.823580 0.000000 9 C 3.859767 3.772165 3.171494 0.000000 10 H 4.754493 4.186674 3.504339 1.073761 0.000000 11 H 3.402555 3.504373 3.446405 1.073188 1.823581 12 C 3.764124 4.124676 3.118705 1.316176 2.093035 13 C 3.044721 4.261730 3.499303 2.496048 3.480215 14 H 4.617597 4.754455 3.402486 2.073360 2.419244 15 H 3.947464 5.275688 4.346725 3.313216 4.200484 16 H 2.862770 4.413863 4.080478 2.678121 3.739102 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 C 2.747052 1.508082 0.000000 14 H 3.040809 1.076423 2.204267 0.000000 15 H 3.690452 2.139630 1.084968 2.429746 0.000000 16 H 2.526787 2.141928 1.084088 3.048879 1.752368 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): 4.7888503 3.0421828 2.1093608 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 224.4687753303 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687552891 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= 4.28D-02 4.96D-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 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.98D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361638 -0.000819797 -0.000947546 2 1 0.000054388 -0.000063031 -0.000245382 3 1 0.000134432 -0.000195011 -0.000020999 4 6 -0.001010435 0.000224084 -0.000265261 5 6 -0.003978984 0.000597239 0.000031591 6 1 0.000024033 0.000101301 -0.000015761 7 1 -0.000423631 0.000180015 0.000030906 8 1 -0.000458657 -0.000028422 0.000001263 9 6 0.003978004 0.000602474 -0.000031637 10 1 0.000423384 0.000180583 -0.000030899 11 1 0.000458636 -0.000027831 -0.000001275 12 6 0.001010301 0.000225543 0.000265376 13 6 -0.000360521 -0.000820183 0.000947484 14 1 -0.000024110 0.000101290 0.000015778 15 1 -0.000054307 -0.000063092 0.000245363 16 1 -0.000134172 -0.000195164 0.000020999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978984 RMS 0.000903473 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 = 0.012987720 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22728 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735585 1.170796 -0.264789 2 1 0 -1.214681 2.097530 0.033503 3 1 0 -0.719247 1.140564 -1.348368 4 6 0 -1.502121 -0.007233 0.282032 5 6 0 -1.607403 -1.168530 -0.328280 6 1 0 -1.934978 0.124578 1.258812 7 1 0 -2.124526 -1.998424 0.115284 8 1 0 -1.174522 -1.339814 -1.295411 9 6 0 1.608950 -1.166420 0.328262 10 1 0 2.127160 -1.995626 -0.115320 11 1 0 1.176317 -1.338284 1.295401 12 6 0 1.502120 -0.005258 -0.282037 13 6 0 0.734041 1.171752 0.264811 14 1 0 1.934781 0.127134 -1.258825 15 1 0 1.211922 2.099120 -0.033460 16 1 0 0.717743 1.141474 1.348389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508093 2.138788 2.142086 0.000000 5 C 2.497307 3.309420 2.676063 1.316121 0.000000 6 H 2.203288 2.431615 3.050839 1.076494 2.073233 7 H 3.481030 4.196587 3.737691 2.092853 1.073727 8 H 2.749183 3.685506 2.522371 2.090794 1.073343 9 C 3.363203 4.325869 3.681544 3.320333 3.282678 10 H 4.271286 5.286206 4.411138 4.157316 3.830979 11 H 3.519240 4.371965 4.089910 3.157949 3.227112 12 C 2.527988 3.449969 2.717433 3.056737 3.320311 13 C 1.562140 2.169812 2.171489 2.527988 3.363188 14 H 3.034501 3.933406 2.842345 3.768898 3.884807 15 H 2.169812 2.427527 2.525317 3.449969 4.325858 16 H 2.171489 2.525318 3.055722 2.717432 3.681526 6 7 8 9 10 6 H 0.000000 7 H 2.418827 0.000000 8 H 3.040854 1.823824 0.000000 9 C 3.884846 3.830983 3.227088 0.000000 10 H 4.783772 4.257936 3.567045 1.073727 0.000000 11 H 3.438235 3.567075 3.498393 1.073343 1.823824 12 C 3.768915 4.157299 3.157907 1.316121 2.092853 13 C 3.034514 4.271274 3.519215 2.497307 3.481030 14 H 4.616659 4.783738 3.438174 2.073233 2.418828 15 H 3.933416 5.286197 4.371945 3.309415 4.196583 16 H 2.842364 4.411122 4.089882 2.676057 3.737686 11 12 13 14 15 11 H 0.000000 12 C 2.090794 0.000000 13 C 2.749183 1.508092 0.000000 14 H 3.040854 1.076494 2.203287 0.000000 15 H 3.685497 2.138788 1.085056 2.431620 0.000000 16 H 2.522360 2.142086 1.084123 3.050842 1.752371 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): 4.8158571 2.9890377 2.0902373 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 224.0814924930 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688157408 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= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000316093 -0.000726408 -0.000834653 2 1 0.000053024 -0.000065157 -0.000216913 3 1 0.000116281 -0.000171954 -0.000007185 4 6 -0.000847137 0.000157903 -0.000249895 5 6 -0.003437633 0.000574967 0.000025133 6 1 0.000034686 0.000079158 -0.000019219 7 1 -0.000358164 0.000162128 0.000028713 8 1 -0.000410305 -0.000013733 0.000006723 9 6 0.003436716 0.000579487 -0.000025166 10 1 0.000357942 0.000162607 -0.000028707 11 1 0.000410273 -0.000013204 -0.000006728 12 6 0.000847061 0.000159133 0.000249983 13 6 -0.000315103 -0.000726751 0.000834602 14 1 -0.000034743 0.000079131 0.000019229 15 1 -0.000052940 -0.000065217 0.000216898 16 1 -0.000116052 -0.000172088 0.000007186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437633 RMS 0.000782792 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 = 0.015499734 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54163 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732965 1.164880 -0.271029 2 1 0 -1.212086 2.095566 0.014956 3 1 0 -0.708191 1.124762 -1.354155 4 6 0 -1.508358 -0.005038 0.280630 5 6 0 -1.634167 -1.164765 -0.328655 6 1 0 -1.932508 0.132663 1.260489 7 1 0 -2.159452 -1.987257 0.119012 8 1 0 -1.210763 -1.342106 -1.299039 9 6 0 1.635708 -1.162619 0.328638 10 1 0 2.162072 -1.984413 -0.119047 11 1 0 1.212557 -1.340529 1.299028 12 6 0 1.508355 -0.003054 -0.280634 13 6 0 0.731429 1.165833 0.271051 14 1 0 1.932304 0.135216 -1.260500 15 1 0 1.209330 2.097153 -0.014914 16 1 0 0.706709 1.125659 1.354175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084152 1.752380 0.000000 4 C 1.508068 2.137965 2.142250 0.000000 5 C 2.498545 3.305446 2.674137 1.316064 0.000000 6 H 2.202254 2.433793 3.052798 1.076563 2.073091 7 H 3.481805 4.192586 3.736448 2.092663 1.073697 8 H 2.751377 3.680241 2.518145 2.090854 1.073483 9 C 3.374531 4.338674 3.682087 3.350739 3.335284 10 H 4.280464 5.296142 4.408046 4.189239 3.889368 11 H 3.539380 4.397099 4.099551 3.197507 3.283913 12 C 2.527385 3.448533 2.708781 3.068482 3.350719 13 C 1.561506 2.169617 2.171517 2.527385 3.374518 14 H 3.023726 3.918794 2.821381 3.772653 3.908708 15 H 2.169616 2.421600 2.532982 3.448533 4.338664 16 H 2.171517 2.532982 3.055650 2.708781 3.682072 6 7 8 9 10 6 H 0.000000 7 H 2.418374 0.000000 8 H 3.040895 1.824034 0.000000 9 C 3.908742 3.889371 3.283892 0.000000 10 H 4.811519 4.328077 3.630558 1.073697 0.000000 11 H 3.473214 3.630584 3.552807 1.073483 1.824034 12 C 3.772668 4.189223 3.197470 1.316063 2.092663 13 C 3.023738 4.280454 3.539358 2.498545 3.481805 14 H 4.614344 4.811488 3.473160 2.073091 2.418374 15 H 3.918803 5.296134 4.397082 3.305441 4.192582 16 H 2.821397 4.408033 4.099526 2.674132 3.736444 11 12 13 14 15 11 H 0.000000 12 C 2.090854 0.000000 13 C 2.751377 1.508068 0.000000 14 H 3.040895 1.076563 2.202254 0.000000 15 H 3.680233 2.137965 1.085137 2.433798 0.000000 16 H 2.518136 2.142250 1.084152 3.052800 1.752380 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): 4.8443037 2.9372692 2.0715276 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 223.7080725132 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688679809 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000266840 -0.000636921 -0.000707444 2 1 0.000050468 -0.000065024 -0.000184991 3 1 0.000096512 -0.000147642 0.000004151 4 6 -0.000710979 0.000090533 -0.000228763 5 6 -0.002953401 0.000552954 0.000005036 6 1 0.000040198 0.000057755 -0.000022398 7 1 -0.000301662 0.000145422 0.000022951 8 1 -0.000363617 0.000000278 0.000011140 9 6 0.002952542 0.000556832 -0.000005059 10 1 0.000301462 0.000145824 -0.000022946 11 1 0.000363574 0.000000746 -0.000011140 12 6 0.000710968 0.000091571 0.000228830 13 6 -0.000265972 -0.000637212 0.000707401 14 1 -0.000040235 0.000057719 0.000022402 15 1 -0.000050383 -0.000065082 0.000184978 16 1 -0.000096315 -0.000147754 -0.000004150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953401 RMS 0.000673732 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 = 0.018299582 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85598 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730408 1.158841 -0.277039 2 1 0 -1.209371 2.093286 -0.003010 3 1 0 -0.697558 1.109098 -1.359573 4 6 0 -1.514395 -0.003073 0.279244 5 6 0 -1.660984 -1.160657 -0.329345 6 1 0 -1.929193 0.139884 1.262423 7 1 0 -2.193991 -1.975881 0.122404 8 1 0 -1.247807 -1.343447 -1.303259 9 6 0 1.662518 -1.158476 0.329328 10 1 0 2.196595 -1.972991 -0.122439 11 1 0 1.249599 -1.341822 1.303246 12 6 0 1.514390 -0.001081 -0.279248 13 6 0 0.728880 1.159792 0.277060 14 1 0 1.928983 0.142434 -1.262432 15 1 0 1.206617 2.094869 0.003051 16 1 0 0.696096 1.109982 1.359593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085211 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137154 2.142398 0.000000 5 C 2.499756 3.301301 2.672329 1.316005 0.000000 6 H 2.201205 2.436236 3.054695 1.076631 2.072937 7 H 3.482544 4.188475 3.735326 2.092467 1.073669 8 H 2.753594 3.674678 2.514144 2.090930 1.073608 9 C 3.385814 4.351109 3.682966 3.380864 3.388144 10 H 4.289477 5.305607 4.405211 4.220588 3.947608 11 H 3.559642 4.421855 4.109627 3.237359 3.342106 12 C 2.526766 3.446963 2.700429 3.079847 3.380847 13 C 1.560945 2.169485 2.171604 2.526766 3.385803 14 H 3.012714 3.904001 2.800463 3.775551 3.931483 15 H 2.169485 2.415996 2.540546 3.446963 4.351100 16 H 2.171604 2.540547 3.055509 2.700429 3.682953 6 7 8 9 10 6 H 0.000000 7 H 2.417895 0.000000 8 H 3.040934 1.824212 0.000000 9 C 3.931513 3.947611 3.342087 0.000000 10 H 4.837789 4.397408 3.695208 1.073669 0.000000 11 H 3.507397 3.695231 3.609835 1.073608 1.824213 12 C 3.775564 4.220574 3.237326 1.316005 2.092467 13 C 3.012724 4.289468 3.559622 2.499756 3.482544 14 H 4.610902 4.837762 3.507350 2.072937 2.417896 15 H 3.904009 5.305600 4.421840 3.301297 4.188471 16 H 2.800477 4.405200 4.109605 2.672325 3.735323 11 12 13 14 15 11 H 0.000000 12 C 2.090930 0.000000 13 C 2.753594 1.508023 0.000000 14 H 3.040934 1.076631 2.201204 0.000000 15 H 3.674670 2.137154 1.085211 2.436240 0.000000 16 H 2.514137 2.142397 1.084174 3.054697 1.752381 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): 4.8742904 2.8865737 2.0531013 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 223.3448767964 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689127241 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215949 -0.000551669 -0.000574565 2 1 0.000046349 -0.000062357 -0.000151491 3 1 0.000076423 -0.000123091 0.000012106 4 6 -0.000594924 0.000023061 -0.000203423 5 6 -0.002518096 0.000531715 -0.000023973 6 1 0.000042554 0.000037096 -0.000024949 7 1 -0.000252458 0.000129281 0.000015294 8 1 -0.000319294 0.000013713 0.000014407 9 6 0.002517290 0.000535015 0.000023959 10 1 0.000252281 0.000129617 -0.000015289 11 1 0.000319239 0.000014123 -0.000014403 12 6 0.000594980 0.000023936 0.000203473 13 6 -0.000215198 -0.000551904 0.000574529 14 1 -0.000042570 0.000037055 0.000024948 15 1 -0.000046267 -0.000062411 0.000151481 16 1 -0.000076259 -0.000123180 -0.000012104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518096 RMS 0.000575099 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 = 0.021405574 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17032 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727993 1.152715 -0.282621 2 1 0 -1.206574 2.090665 -0.019859 3 1 0 -0.687701 1.093874 -1.364465 4 6 0 -1.520233 -0.001446 0.277947 5 6 0 -1.687920 -1.156151 -0.330541 6 1 0 -1.925023 0.145911 1.264712 7 1 0 -2.228240 -1.964341 0.125077 8 1 0 -1.285720 -1.343538 -1.308293 9 6 0 1.689447 -1.153934 0.330523 10 1 0 2.230828 -1.961406 -0.125112 11 1 0 1.287509 -1.341863 1.308278 12 6 0 1.520227 0.000554 -0.277950 13 6 0 0.726474 1.153663 0.282642 14 1 0 1.924808 0.148457 -1.264719 15 1 0 1.203824 2.092246 0.019898 16 1 0 0.686259 1.094747 1.364484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085281 0.000000 3 H 1.084192 1.752366 0.000000 4 C 1.507968 2.136352 2.142510 0.000000 5 C 2.500923 3.296973 2.670589 1.315948 0.000000 6 H 2.200175 2.438926 3.056496 1.076696 2.072779 7 H 3.483246 4.184243 3.734257 2.092272 1.073642 8 H 2.755783 3.668798 2.510330 2.091020 1.073722 9 C 3.397145 4.363156 3.684624 3.410724 3.441456 10 H 4.298509 5.314705 4.403242 4.251395 4.005898 11 H 3.579962 4.445970 4.120416 3.277456 3.401969 12 C 2.526260 3.445377 2.692733 3.090861 3.410710 13 C 1.560448 2.169367 2.171733 2.526260 3.397135 14 H 3.001734 3.889396 2.780102 3.777645 3.953036 15 H 2.169367 2.410726 2.547758 3.445376 4.363149 16 H 2.171733 2.547759 3.055312 2.692733 3.684613 6 7 8 9 10 6 H 0.000000 7 H 2.417411 0.000000 8 H 3.040974 1.824361 0.000000 9 C 3.953062 4.005901 3.401953 0.000000 10 H 4.862457 4.466082 3.761355 1.073642 0.000000 11 H 3.540583 3.761374 3.669871 1.073722 1.824361 12 C 3.777655 4.251383 3.277428 1.315947 2.092272 13 C 3.001743 4.298501 3.579946 2.500923 3.483246 14 H 4.606433 4.862434 3.540543 2.072779 2.417411 15 H 3.889403 5.314699 4.445957 3.296969 4.184240 16 H 2.780114 4.403232 4.120397 2.670586 3.734255 11 12 13 14 15 11 H 0.000000 12 C 2.091019 0.000000 13 C 2.755784 1.507968 0.000000 14 H 3.040974 1.076696 2.200175 0.000000 15 H 3.668792 2.136352 1.085281 2.438929 0.000000 16 H 2.510324 2.142510 1.084192 3.056497 1.752366 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): 4.9058896 2.8367369 2.0348706 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 222.9890753122 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689506552 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.68D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166122 -0.000470938 -0.000444352 2 1 0.000040552 -0.000057153 -0.000118294 3 1 0.000057288 -0.000099257 0.000016265 4 6 -0.000492646 -0.000043847 -0.000175984 5 6 -0.002125847 0.000512157 -0.000057260 6 1 0.000043657 0.000017117 -0.000027173 7 1 -0.000209395 0.000113254 0.000007273 8 1 -0.000278263 0.000026764 0.000017123 9 6 0.002125088 0.000514934 0.000057253 10 1 0.000209240 0.000113532 -0.000007268 11 1 0.000278196 0.000027120 -0.000017115 12 6 0.000492773 -0.000043116 0.000176020 13 6 -0.000165481 -0.000471117 0.000444322 14 1 -0.000043652 0.000017074 0.000027168 15 1 -0.000040477 -0.000057200 0.000118286 16 1 -0.000057156 -0.000099324 -0.000016263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125847 RMS 0.000486374 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 = 0.025020103 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48463 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725802 1.146553 -0.287578 2 1 0 -1.203776 2.087692 -0.035033 3 1 0 -0.678976 1.079423 -1.368691 4 6 0 -1.525809 -0.000287 0.276820 5 6 0 -1.715008 -1.151183 -0.332458 6 1 0 -1.919803 0.150315 1.267527 7 1 0 -2.262180 -1.952727 0.126645 8 1 0 -1.324649 -1.341994 -1.314454 9 6 0 1.716527 -1.148931 0.332440 10 1 0 2.264752 -1.949747 -0.126679 11 1 0 1.326433 -1.340268 1.314438 12 6 0 1.525802 0.001721 -0.276822 13 6 0 0.724292 1.147499 0.287599 14 1 0 1.919586 0.152855 -1.267532 15 1 0 1.201030 2.089269 0.035072 16 1 0 0.677553 1.080286 1.368710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084207 1.752332 0.000000 4 C 1.507912 2.135560 2.142571 0.000000 5 C 2.502025 3.292435 2.668847 1.315894 0.000000 6 H 2.199199 2.441881 3.058192 1.076760 2.072629 7 H 3.483903 4.179874 3.733163 2.092085 1.073615 8 H 2.757890 3.662550 2.506610 2.091123 1.073827 9 C 3.408613 4.374807 3.687525 3.440235 3.495358 10 H 4.307712 5.323533 4.402727 4.281537 4.064301 11 H 3.600334 4.469221 4.132282 3.317752 3.463868 12 C 2.525961 3.443884 2.686013 3.101428 3.440223 13 C 1.560001 2.169216 2.171887 2.525961 3.408605 14 H 2.990957 3.875311 2.760667 3.778785 3.973053 15 H 2.169216 2.405828 2.554361 3.443884 4.374801 16 H 2.171887 2.554362 3.055084 2.686013 3.687516 6 7 8 9 10 6 H 0.000000 7 H 2.416945 0.000000 8 H 3.041023 1.824480 0.000000 9 C 3.973075 4.064303 3.463855 0.000000 10 H 4.885138 4.534016 3.829357 1.073615 0.000000 11 H 3.572406 3.829374 3.733539 1.073827 1.824480 12 C 3.778795 4.281526 3.317729 1.315894 2.092085 13 C 2.990964 4.307705 3.600320 2.502025 3.483903 14 H 4.600808 4.885118 3.572371 2.072629 2.416945 15 H 3.875317 5.323528 4.469210 3.292431 4.179871 16 H 2.760678 4.402719 4.132267 2.668844 3.733161 11 12 13 14 15 11 H 0.000000 12 C 2.091123 0.000000 13 C 2.757890 1.507912 0.000000 14 H 3.041023 1.076760 2.199199 0.000000 15 H 3.662544 2.135559 1.085348 2.441884 0.000000 16 H 2.506606 2.142570 1.084207 3.058193 1.752332 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): 4.9391080 2.7876880 2.0168172 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 222.6392901804 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824717 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-08. 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 0.000120037 -0.000395133 -0.000323836 2 1 0.000033246 -0.000049661 -0.000087047 3 1 0.000040165 -0.000076934 0.000016728 4 6 -0.000400129 -0.000109932 -0.000148862 5 6 -0.001773100 0.000495675 -0.000090478 6 1 0.000045049 -0.000002358 -0.000030232 7 1 -0.000171877 0.000097023 0.000000146 8 1 -0.000241515 0.000039725 0.000020717 9 6 0.001772382 0.000497984 0.000090476 10 1 0.000171744 0.000097251 -0.000000143 11 1 0.000241436 0.000040033 -0.000020704 12 6 0.000400327 -0.000109330 0.000148887 13 6 -0.000119500 -0.000395259 0.000323811 14 1 -0.000045023 -0.000002404 0.000030223 15 1 -0.000033181 -0.000049699 0.000087041 16 1 -0.000040062 -0.000076980 -0.000016726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773100 RMS 0.000407665 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 = 0.029741480 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79892 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723921 1.140437 -0.291716 2 1 0 -1.201106 2.084365 -0.047950 3 1 0 -0.671739 1.066132 -1.372129 4 6 0 -1.530974 0.000240 0.275956 5 6 0 -1.742222 -1.145686 -0.335336 6 1 0 -1.913131 0.152547 1.271099 7 1 0 -2.295640 -1.941180 0.126730 8 1 0 -1.364801 -1.338341 -1.322129 9 6 0 1.743733 -1.143398 0.335318 10 1 0 2.298196 -1.938156 -0.126764 11 1 0 1.366576 -1.336563 1.322112 12 6 0 1.530969 0.002256 -0.275958 13 6 0 0.722418 1.141380 0.291736 14 1 0 1.912915 0.155080 -1.271103 15 1 0 1.198364 2.085939 0.047988 16 1 0 0.670334 1.066986 1.372148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752278 0.000000 4 C 1.507858 2.134784 2.142567 0.000000 5 C 2.503037 3.287647 2.667023 1.315846 0.000000 6 H 2.198303 2.445156 3.059795 1.076825 2.072499 7 H 3.484503 4.175348 3.731965 2.091912 1.073587 8 H 2.759858 3.655850 2.502863 2.091241 1.073929 9 C 3.420291 4.386049 3.692141 3.469170 3.549882 10 H 4.317190 5.332166 4.404224 4.310697 4.122679 11 H 3.620793 4.491415 4.145673 3.358167 3.528199 12 C 2.525912 3.442586 2.680549 3.111287 3.469160 13 C 1.559588 2.168998 2.172046 2.525912 3.420284 14 H 2.980441 3.862042 2.742381 3.778589 3.990949 15 H 2.168998 2.401388 2.560083 3.442586 4.386044 16 H 2.172046 2.560083 3.054868 2.680549 3.692133 6 7 8 9 10 6 H 0.000000 7 H 2.416524 0.000000 8 H 3.041093 1.824574 0.000000 9 C 3.990967 4.122681 3.528189 0.000000 10 H 4.905134 4.600825 3.899515 1.073587 0.000000 11 H 3.602295 3.899529 3.801635 1.073929 1.824574 12 C 3.778597 4.310688 3.358147 1.315846 2.091912 13 C 2.980447 4.317185 3.620782 2.503037 3.484503 14 H 4.593628 4.905117 3.602267 2.072499 2.416524 15 H 3.862047 5.332162 4.491406 3.287644 4.175346 16 H 2.742390 4.404218 4.145660 2.667021 3.731963 11 12 13 14 15 11 H 0.000000 12 C 2.091241 0.000000 13 C 2.759858 1.507857 0.000000 14 H 3.041093 1.076825 2.198303 0.000000 15 H 3.655845 2.134784 1.085416 2.445159 0.000000 16 H 2.502859 2.142567 1.084222 3.059796 1.752278 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): 4.9738411 2.7395427 1.9990121 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 222.2960603344 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089109 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-08. 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 0.000079920 -0.000324927 -0.000218023 2 1 0.000024886 -0.000040370 -0.000059007 3 1 0.000025759 -0.000056727 0.000014102 4 6 -0.000316536 -0.000175203 -0.000124448 5 6 -0.001458368 0.000483987 -0.000119915 6 1 0.000047749 -0.000021586 -0.000036248 7 1 -0.000139773 0.000080482 -0.000005282 8 1 -0.000209997 0.000053024 0.000027600 9 6 0.001457682 0.000485878 0.000119917 10 1 0.000139663 0.000080668 0.000005286 11 1 0.000209905 0.000053290 -0.000027584 12 6 0.000316806 -0.000174719 0.000124462 13 6 -0.000079478 -0.000325006 0.000218003 14 1 -0.000047701 -0.000021636 0.000036235 15 1 -0.000024833 -0.000040399 0.000059002 16 1 -0.000025684 -0.000056756 -0.000014100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458368 RMS 0.000339658 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 = 0.036963148 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11314 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722433 1.134485 -0.294840 2 1 0 -1.198735 2.080701 -0.057998 3 1 0 -0.666340 1.054452 -1.374667 4 6 0 -1.535504 -0.000052 0.275442 5 6 0 -1.769445 -1.139603 -0.339409 6 1 0 -1.904448 0.151961 1.275676 7 1 0 -2.328274 -1.929905 0.124981 8 1 0 -1.406364 -1.332046 -1.331720 9 6 0 1.770948 -1.137279 0.339390 10 1 0 2.330814 -1.926838 -0.125015 11 1 0 1.408128 -1.330214 1.331701 12 6 0 1.535499 0.001970 -0.275443 13 6 0 0.720938 1.135427 0.294860 14 1 0 1.904235 0.154483 -1.275679 15 1 0 1.195997 2.082272 0.058036 16 1 0 0.664951 1.055301 1.374685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084241 1.752212 0.000000 4 C 1.507806 2.134041 2.142495 0.000000 5 C 2.503936 3.282569 2.665047 1.315806 0.000000 6 H 2.197507 2.448828 3.061327 1.076893 2.072405 7 H 3.485033 4.170647 3.730597 2.091759 1.073557 8 H 2.761640 3.648605 2.498971 2.091376 1.074031 9 C 3.432216 4.396854 3.698926 3.497141 3.604880 10 H 4.326991 5.340653 4.408248 4.338350 4.180650 11 H 3.641383 4.512354 4.161067 3.398527 3.595263 12 C 2.526108 3.441575 2.676585 3.120022 3.497133 13 C 1.559188 2.168685 2.172192 2.526108 3.432211 14 H 2.970157 3.849868 2.725362 3.776461 4.005894 15 H 2.168685 2.397542 2.564634 3.441575 4.396850 16 H 2.172192 2.564635 3.054713 2.676585 3.698920 6 7 8 9 10 6 H 0.000000 7 H 2.416173 0.000000 8 H 3.041197 1.824645 0.000000 9 C 4.005909 4.180651 3.595254 0.000000 10 H 4.921462 4.665791 3.971954 1.073557 0.000000 11 H 3.629482 3.971964 3.874943 1.074031 1.824645 12 C 3.776467 4.338343 3.398511 1.315806 2.091758 13 C 2.970162 4.326987 3.641374 2.503936 3.485034 14 H 4.584265 4.921448 3.629460 2.072405 2.416173 15 H 3.849872 5.340649 4.512347 3.282566 4.170645 16 H 2.725369 4.408243 4.161058 2.665046 3.730596 11 12 13 14 15 11 H 0.000000 12 C 2.091376 0.000000 13 C 2.761640 1.507806 0.000000 14 H 3.041197 1.076893 2.197506 0.000000 15 H 3.648601 2.134040 1.085487 2.448830 0.000000 16 H 2.498968 2.142495 1.084241 3.061328 1.752212 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): 5.0098263 2.6926321 1.9816230 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 221.9620497781 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307634 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-08. 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 0.000047161 -0.000261228 -0.000129808 2 1 0.000016275 -0.000030150 -0.000035057 3 1 0.000014349 -0.000039099 0.000009588 4 6 -0.000243976 -0.000239265 -0.000104575 5 6 -0.001181775 0.000478521 -0.000142911 6 1 0.000052319 -0.000040796 -0.000048195 7 1 -0.000113126 0.000063823 -0.000008822 8 1 -0.000184539 0.000067115 0.000040986 9 6 0.001181111 0.000480045 0.000142916 10 1 0.000113038 0.000063973 0.000008824 11 1 0.000184432 0.000067348 -0.000040966 12 6 0.000244319 -0.000238882 0.000104582 13 6 -0.000046806 -0.000261269 0.000129793 14 1 -0.000052249 -0.000040853 0.000048179 15 1 -0.000016235 -0.000030168 0.000035054 16 1 -0.000014297 -0.000039114 -0.000009587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181775 RMS 0.000283511 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 = 0.049333160 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42728 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721414 1.128848 -0.296778 2 1 0 -1.196853 2.076739 -0.064588 3 1 0 -0.663088 1.044877 -1.376213 4 6 0 -1.539124 -0.001355 0.275344 5 6 0 -1.796444 -1.132904 -0.344855 6 1 0 -1.893164 0.147898 1.281444 7 1 0 -2.359579 -1.919160 0.121129 8 1 0 -1.449393 -1.322606 -1.343527 9 6 0 1.797936 -1.130545 0.344837 10 1 0 2.362104 -1.916052 -0.121162 11 1 0 1.451142 -1.320718 1.343508 12 6 0 1.539122 0.000673 -0.275345 13 6 0 0.719927 1.129790 0.296797 14 1 0 1.892959 0.150407 -1.281445 15 1 0 1.194120 2.078309 0.064625 16 1 0 0.661712 1.045722 1.376231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133349 2.142355 0.000000 5 C 2.504701 3.277174 2.662879 1.315775 0.000000 6 H 2.196826 2.452974 3.062809 1.076967 2.072356 7 H 3.485482 4.165769 3.729026 2.091627 1.073527 8 H 2.763198 3.640742 2.494858 2.091530 1.074140 9 C 3.444365 4.407161 3.708250 3.523616 3.659952 10 H 4.337089 5.348996 4.415206 4.363813 4.237556 11 H 3.662091 4.531813 4.178862 3.438514 3.665059 12 C 2.526512 3.440934 2.674322 3.127117 3.523610 13 C 1.558780 2.168262 2.172304 2.526511 3.444361 14 H 2.960044 3.839067 2.709692 3.771712 4.016936 15 H 2.168262 2.394463 2.567727 3.440934 4.407158 16 H 2.172304 2.567727 3.054676 2.674323 3.708245 6 7 8 9 10 6 H 0.000000 7 H 2.415907 0.000000 8 H 3.041347 1.824701 0.000000 9 C 4.016948 4.237557 3.665052 0.000000 10 H 4.933001 4.727896 4.046464 1.073527 0.000000 11 H 3.653090 4.046472 3.953893 1.074140 1.824701 12 C 3.771717 4.363807 3.438502 1.315775 2.091627 13 C 2.960048 4.337086 3.662084 2.504701 3.485482 14 H 4.571994 4.932990 3.653072 2.072356 2.415907 15 H 3.839070 5.348993 4.531807 3.277172 4.165768 16 H 2.709698 4.415202 4.178855 2.662878 3.729025 11 12 13 14 15 11 H 0.000000 12 C 2.091530 0.000000 13 C 2.763199 1.507757 0.000000 14 H 3.041347 1.076967 2.196826 0.000000 15 H 3.640739 2.133349 1.085565 2.452975 0.000000 16 H 2.494856 2.142355 1.084267 3.062810 1.752143 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): 5.0466194 2.6474922 1.9649009 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 221.6418376536 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488632 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022188 -0.000204918 -0.000060299 2 1 0.000008579 -0.000020454 -0.000015826 3 1 0.000005763 -0.000024429 0.000005120 4 6 -0.000185928 -0.000300419 -0.000090004 5 6 -0.000944443 0.000479353 -0.000158263 6 1 0.000058883 -0.000059863 -0.000069173 7 1 -0.000091787 0.000047734 -0.000011045 8 1 -0.000165622 0.000082124 0.000064084 9 6 0.000943790 0.000480564 0.000158271 10 1 0.000091722 0.000047855 0.000011047 11 1 0.000165498 0.000082332 -0.000064062 12 6 0.000186340 -0.000300121 0.000090005 13 6 -0.000021910 -0.000204931 0.000060288 14 1 -0.000058790 -0.000059930 0.000069153 15 1 -0.000008553 -0.000020463 0.000015824 16 1 -0.000005730 -0.000024434 -0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944443 RMS 0.000240496 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 = 0.070633113 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74135 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720909 1.123683 -0.297424 2 1 0 -1.195625 2.072543 -0.067310 3 1 0 -0.662162 1.037827 -1.376726 4 6 0 -1.541595 -0.003805 0.275678 5 6 0 -1.822883 -1.125614 -0.351719 6 1 0 -1.878876 0.139887 1.288410 7 1 0 -2.388998 -1.909208 0.115071 8 1 0 -1.493688 -1.309703 -1.357585 9 6 0 1.824365 -1.123220 0.351700 10 1 0 2.391510 -1.906061 -0.115104 11 1 0 1.495417 -1.307757 1.357565 12 6 0 1.541596 -0.001773 -0.275679 13 6 0 0.719429 1.124624 0.297443 14 1 0 1.878684 0.142378 -1.288410 15 1 0 1.192897 2.074111 0.067346 16 1 0 0.660795 1.038672 1.376744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132734 2.142157 0.000000 5 C 2.505321 3.271475 2.660525 1.315753 0.000000 6 H 2.196273 2.457635 3.064252 1.077048 2.072354 7 H 3.485843 4.160738 3.727256 2.091519 1.073499 8 H 2.764506 3.632249 2.490522 2.091701 1.074255 9 C 3.456639 4.416878 3.720269 3.548035 3.714461 10 H 4.347383 5.357155 4.425277 4.386411 4.292574 11 H 3.682797 4.549550 4.199198 3.477673 3.737103 12 C 2.527064 3.440724 2.673878 3.132102 3.548031 13 C 1.558345 2.167724 2.172365 2.527064 3.456636 14 H 2.950067 3.829882 2.695464 3.763781 4.023281 15 H 2.167723 2.392315 2.569139 3.440724 4.416876 16 H 2.172365 2.569139 3.054802 2.673878 3.720265 6 7 8 9 10 6 H 0.000000 7 H 2.415728 0.000000 8 H 3.041541 1.824748 0.000000 9 C 4.023290 4.292575 3.737099 0.000000 10 H 4.938821 4.786048 4.122398 1.073499 0.000000 11 H 3.672371 4.122404 4.038167 1.074255 1.824748 12 C 3.763784 4.386407 3.477665 1.315753 2.091519 13 C 2.950070 4.347381 3.682791 2.505321 3.485843 14 H 4.556234 4.938813 3.672358 2.072354 2.415727 15 H 3.829884 5.357153 4.549546 3.271474 4.160737 16 H 2.695468 4.425274 4.199192 2.660524 3.727256 11 12 13 14 15 11 H 0.000000 12 C 2.091701 0.000000 13 C 2.764507 1.507713 0.000000 14 H 3.041541 1.077048 2.196272 0.000000 15 H 3.632247 2.132734 1.085653 2.457636 0.000000 16 H 2.490520 2.142157 1.084304 3.064253 1.752082 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): 5.0836629 2.6047569 1.9491225 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 221.3409101315 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640450 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 0.000004390 -0.000156574 -0.000009188 2 1 0.000003179 -0.000013262 -0.000001706 3 1 -0.000000541 -0.000012991 0.000003077 4 6 -0.000144689 -0.000354730 -0.000080278 5 6 -0.000747584 0.000483992 -0.000166324 6 1 0.000066960 -0.000077872 -0.000100371 7 1 -0.000075026 0.000033449 -0.000013071 8 1 -0.000152894 0.000097283 0.000097916 9 6 0.000746933 0.000484945 0.000166333 10 1 0.000074980 0.000033548 0.000013072 11 1 0.000152752 0.000097476 -0.000097892 12 6 0.000145165 -0.000354493 0.000080275 13 6 -0.000004177 -0.000156568 0.000009180 14 1 -0.000066846 -0.000077952 0.000100350 15 1 -0.000003161 -0.000013265 0.000001704 16 1 0.000000558 -0.000012988 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747584 RMS 0.000211040 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 = 0.103632635 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05537 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720908 1.119092 -0.296803 2 1 0 -1.195122 2.068181 -0.066130 3 1 0 -0.663506 1.033479 -1.376247 4 6 0 -1.542802 -0.007423 0.276379 5 6 0 -1.848435 -1.117810 -0.359854 6 1 0 -1.861555 0.127845 1.296336 7 1 0 -2.416124 -1.900222 0.106952 8 1 0 -1.538813 -1.293364 -1.373556 9 6 0 1.849906 -1.115383 0.359835 10 1 0 2.418623 -1.897039 -0.106984 11 1 0 1.540519 -1.291359 1.373535 12 6 0 1.542809 -0.005390 -0.276380 13 6 0 0.719434 1.120034 0.296822 14 1 0 1.861381 0.130314 -1.296336 15 1 0 1.192400 2.069750 0.066165 16 1 0 0.662145 1.034327 1.376265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085753 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132212 2.141919 0.000000 5 C 2.505799 3.265522 2.658037 1.315737 0.000000 6 H 2.195846 2.462794 3.065648 1.077132 2.072388 7 H 3.486120 4.155602 3.725339 2.091431 1.073474 8 H 2.765558 3.623185 2.486035 2.091876 1.074373 9 C 3.468881 4.425915 3.734813 3.570015 3.767717 10 H 4.357721 5.365053 4.438297 4.405736 4.344989 11 H 3.703290 4.565400 4.221836 3.515552 3.810481 12 C 2.527704 3.440954 2.675216 3.134732 3.570012 13 C 1.557875 2.167081 2.172366 2.527704 3.468879 14 H 2.940232 3.822427 2.682750 3.752448 4.024618 15 H 2.167081 2.391185 2.568812 3.440954 4.425913 16 H 2.172366 2.568812 3.055106 2.675216 3.734811 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041763 1.824789 0.000000 9 C 4.024624 4.344990 3.810478 0.000000 10 H 4.938562 4.839479 4.198801 1.073474 0.000000 11 H 3.687032 4.198805 4.126596 1.074373 1.824789 12 C 3.752450 4.405733 3.515546 1.315737 2.091431 13 C 2.940234 4.357719 3.703286 2.505799 3.486120 14 H 4.536762 4.938556 3.687023 2.072388 2.415623 15 H 3.822428 5.365052 4.565397 3.265521 4.155601 16 H 2.682752 4.438296 4.221833 2.658037 3.725339 11 12 13 14 15 11 H 0.000000 12 C 2.091876 0.000000 13 C 2.765558 1.507676 0.000000 14 H 3.041763 1.077132 2.195846 0.000000 15 H 3.623183 2.132212 1.085753 2.462795 0.000000 16 H 2.486034 2.141919 1.084354 3.065649 1.752036 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): 5.1204871 2.5649276 1.9344868 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 221.0637763167 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770695 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.31D-08. 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 -0.000007641 -0.000116448 0.000025273 2 1 0.000000964 -0.000010143 0.000007386 3 1 -0.000005223 -0.000004791 0.000005079 4 6 -0.000119404 -0.000397223 -0.000074227 5 6 -0.000591029 0.000488056 -0.000168442 6 1 0.000075185 -0.000093110 -0.000139065 7 1 -0.000061726 0.000022300 -0.000015889 8 1 -0.000144726 0.000110785 0.000139330 9 6 0.000590380 0.000488806 0.000168452 10 1 0.000061695 0.000022382 0.000015890 11 1 0.000144570 0.000110969 -0.000139307 12 6 0.000119930 -0.000397028 0.000074221 13 6 0.000007799 -0.000116429 -0.000025278 14 1 -0.000075053 -0.000093202 0.000139044 15 1 -0.000000951 -0.000010144 -0.000007387 16 1 0.000005229 -0.000004782 -0.000005079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591029 RMS 0.000193514 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 = 0.146806708 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36941 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721340 1.115085 -0.295078 2 1 0 -1.195298 2.063706 -0.061458 3 1 0 -0.666812 1.031674 -1.374904 4 6 0 -1.542804 -0.012107 0.277318 5 6 0 -1.872920 -1.109595 -0.368955 6 1 0 -1.841553 0.112129 1.304788 7 1 0 -2.440876 -1.892210 0.097137 8 1 0 -1.584283 -1.273954 -1.390811 9 6 0 1.874380 -1.107135 0.368936 10 1 0 2.443365 -1.888994 -0.097169 11 1 0 1.585961 -1.271891 1.390791 12 6 0 1.542817 -0.010073 -0.277318 13 6 0 0.719872 1.116028 0.295097 14 1 0 1.841401 0.114573 -1.304787 15 1 0 1.192581 2.065275 0.061493 16 1 0 0.665453 1.032527 1.374922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085862 0.000000 3 H 1.084415 1.752007 0.000000 4 C 1.507647 2.131789 2.141653 0.000000 5 C 2.506152 3.259381 2.655497 1.315723 0.000000 6 H 2.195534 2.468385 3.066974 1.077210 2.072440 7 H 3.486325 4.150408 3.723346 2.091360 1.073453 8 H 2.766371 3.613649 2.481517 2.092041 1.074484 9 C 3.480940 4.434230 3.751419 3.589516 3.819260 10 H 4.367954 5.372614 4.453775 4.421820 4.394502 11 H 3.723365 4.579370 4.246230 3.551908 3.884187 12 C 2.528380 3.441573 2.678132 3.135073 3.589514 13 C 1.557370 2.166356 2.172306 2.528380 3.480938 14 H 2.930559 3.816612 2.671539 3.737906 4.021262 15 H 2.166356 2.391043 2.566888 3.441573 4.434229 16 H 2.172306 2.566888 3.055564 2.678132 3.751417 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041985 1.824824 0.000000 9 C 4.021266 4.394503 3.884184 0.000000 10 H 4.932596 4.888106 4.274779 1.073453 0.000000 11 H 3.697399 4.274782 4.217554 1.074484 1.824824 12 C 3.737908 4.421818 3.551903 1.315723 2.091360 13 C 2.930561 4.367953 3.723363 2.506152 3.486325 14 H 4.513761 4.932592 3.697393 2.072440 2.415571 15 H 3.816613 5.372613 4.579368 3.259380 4.150407 16 H 2.671541 4.453774 4.246227 2.655497 3.723346 11 12 13 14 15 11 H 0.000000 12 C 2.092041 0.000000 13 C 2.766371 1.507647 0.000000 14 H 3.041985 1.077210 2.195534 0.000000 15 H 3.613648 2.131789 1.085862 2.468385 0.000000 16 H 2.481517 2.141653 1.084415 3.066974 1.752007 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): 5.1569420 2.5281448 1.9210246 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 220.8121111414 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885495 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. 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 -0.000015504 -0.000084581 0.000046207 2 1 0.000001643 -0.000011057 0.000012231 3 1 -0.000008741 0.000000547 0.000010714 4 6 -0.000106416 -0.000425063 -0.000070888 5 6 -0.000471664 0.000488081 -0.000165982 6 1 0.000081679 -0.000103949 -0.000179304 7 1 -0.000050978 0.000014872 -0.000019626 8 1 -0.000138644 0.000120675 0.000181930 9 6 0.000471019 0.000488679 0.000165992 10 1 0.000050957 0.000014940 0.000019626 11 1 0.000138477 0.000120854 -0.000181910 12 6 0.000106976 -0.000424894 0.000070880 13 6 0.000015619 -0.000084554 -0.000046210 14 1 -0.000081535 -0.000104052 0.000179286 15 1 -0.000001629 -0.000011058 -0.000012232 16 1 0.000008740 0.000000559 -0.000010714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488679 RMS 0.000184272 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 = 0.193990560 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68355 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722101 1.111580 -0.292499 2 1 0 -1.196019 2.059134 -0.053994 3 1 0 -0.671626 1.031991 -1.372876 4 6 0 -1.541789 -0.017671 0.278333 5 6 0 -1.896360 -1.101056 -0.378668 6 1 0 -1.819430 0.093368 1.313276 7 1 0 -2.463511 -1.885027 0.086083 8 1 0 -1.629748 -1.252019 -1.408646 9 6 0 1.897808 -1.098566 0.378649 10 1 0 2.465990 -1.881782 -0.086115 11 1 0 1.631397 -1.249896 1.408625 12 6 0 1.541810 -0.015638 -0.278334 13 6 0 0.720637 1.112524 0.292518 14 1 0 1.819303 0.095783 -1.313275 15 1 0 1.193308 2.060704 0.054029 16 1 0 0.670268 1.032850 1.372893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085975 0.000000 3 H 1.084479 1.751987 0.000000 4 C 1.507629 2.131459 2.141370 0.000000 5 C 2.506405 3.253104 2.652981 1.315710 0.000000 6 H 2.195313 2.474329 3.068204 1.077274 2.072496 7 H 3.486472 4.145185 3.721344 2.091303 1.073436 8 H 2.766985 3.603739 2.477090 2.092188 1.074582 9 C 3.492721 4.441847 3.769496 3.606830 3.869010 10 H 4.377983 5.379791 4.471070 4.435090 4.441308 11 H 3.742906 4.591646 4.271729 3.586788 3.957478 12 C 2.529054 3.442487 2.682322 3.133444 3.606828 13 C 1.556836 2.165574 2.172193 2.529054 3.492720 14 H 2.921055 3.812178 2.661723 3.720622 4.013984 15 H 2.165574 2.391768 2.563648 3.442487 4.441847 16 H 2.172193 2.563648 3.056130 2.682322 3.769495 6 7 8 9 10 6 H 0.000000 7 H 2.415552 0.000000 8 H 3.042187 1.824849 0.000000 9 C 4.013987 4.441308 3.957477 0.000000 10 H 4.921823 4.932509 4.349800 1.073436 0.000000 11 H 3.704275 4.349802 4.309535 1.074582 1.824849 12 C 3.720624 4.435089 3.586785 1.315710 2.091303 13 C 2.921055 4.377982 3.742904 2.506405 3.486472 14 H 4.487667 4.921820 3.704271 2.072496 2.415552 15 H 3.812179 5.379791 4.591644 3.253104 4.145185 16 H 2.661724 4.471069 4.271728 2.652981 3.721344 11 12 13 14 15 11 H 0.000000 12 C 2.092188 0.000000 13 C 2.766985 1.507629 0.000000 14 H 3.042187 1.077274 2.195313 0.000000 15 H 3.603738 2.131459 1.085975 2.474329 0.000000 16 H 2.477090 2.141370 1.084479 3.068204 1.751987 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): 5.1932585 2.4941599 1.9085970 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 220.5843834884 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989208 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020454 -0.000060582 0.000057393 2 1 0.000003990 -0.000014461 0.000014087 3 1 -0.000011274 0.000003682 0.000017977 4 6 -0.000101456 -0.000439458 -0.000069845 5 6 -0.000383162 0.000483558 -0.000159881 6 1 0.000085068 -0.000109878 -0.000215563 7 1 -0.000042358 0.000010674 -0.000023624 8 1 -0.000132518 0.000126063 0.000219982 9 6 0.000382525 0.000484045 0.000159891 10 1 0.000042343 0.000010730 0.000023624 11 1 0.000132347 0.000126236 -0.000219965 12 6 0.000102033 -0.000439304 0.000069837 13 6 0.000020536 -0.000060550 -0.000057395 14 1 -0.000084918 -0.000109988 0.000215547 15 1 -0.000003971 -0.000014465 -0.000014088 16 1 0.000011269 0.000003698 -0.000017977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484045 RMS 0.000179447 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 = 0.238558592 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99777 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723082 1.108450 -0.289321 2 1 0 -1.197126 2.054456 -0.044483 3 1 0 -0.677491 1.033925 -1.370340 4 6 0 -1.539995 -0.023924 0.279279 5 6 0 -1.918917 -1.092247 -0.388681 6 1 0 -1.795758 0.072223 1.321376 7 1 0 -2.484464 -1.878454 0.074210 8 1 0 -1.675045 -1.228091 -1.426456 9 6 0 1.920354 -1.089727 0.388663 10 1 0 2.486934 -1.875181 -0.074241 11 1 0 1.676661 -1.225909 1.426435 12 6 0 1.540024 -0.021893 -0.279280 13 6 0 0.721623 1.109396 0.289339 14 1 0 1.795660 0.074608 -1.321376 15 1 0 1.194421 2.056028 0.044518 16 1 0 0.676130 1.034792 1.370358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086089 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131206 2.141074 0.000000 5 C 2.506584 3.246720 2.650547 1.315700 0.000000 6 H 2.195164 2.480560 3.069321 1.077324 2.072548 7 H 3.486576 4.139940 3.719385 2.091257 1.073421 8 H 2.767442 3.593517 2.472848 2.092316 1.074664 9 C 3.504197 4.448840 3.788507 3.622418 3.917176 10 H 4.387770 5.386578 4.489583 4.446154 4.485910 11 H 3.761890 4.602504 4.297771 3.620443 4.029975 12 C 2.529709 3.443594 2.687478 3.130257 3.622417 13 C 1.556285 2.164757 2.172039 2.529709 3.504197 14 H 2.911706 3.808808 2.653142 3.701134 4.003693 15 H 2.164757 2.393203 2.559409 3.443594 4.448839 16 H 2.172039 2.559409 3.056749 2.687478 3.788506 6 7 8 9 10 6 H 0.000000 7 H 2.415550 0.000000 8 H 3.042362 1.824864 0.000000 9 C 4.003695 4.485910 4.029974 0.000000 10 H 4.907299 4.973615 4.423717 1.073421 0.000000 11 H 3.708622 4.423719 4.401468 1.074664 1.824864 12 C 3.701135 4.446153 3.620441 1.315700 2.091257 13 C 2.911707 4.387769 3.761889 2.506584 3.486576 14 H 4.458972 4.907298 3.708619 2.072548 2.415550 15 H 3.808809 5.386578 4.602503 3.246720 4.139940 16 H 2.653143 4.489583 4.297770 2.650547 3.719385 11 12 13 14 15 11 H 0.000000 12 C 2.092316 0.000000 13 C 2.767442 1.507621 0.000000 14 H 3.042362 1.077324 2.195164 0.000000 15 H 3.593517 2.131206 1.086089 2.480560 0.000000 16 H 2.472848 2.141074 1.084544 3.069321 1.751971 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): 5.2299113 2.4625030 1.8969743 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 220.3770640248 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084635 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-08. 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 -0.000023338 -0.000043360 0.000062237 2 1 0.000006765 -0.000018606 0.000014158 3 1 -0.000012907 0.000005309 0.000024923 4 6 -0.000101312 -0.000444119 -0.000070875 5 6 -0.000317555 0.000475973 -0.000150808 6 1 0.000085040 -0.000111514 -0.000245303 7 1 -0.000035641 0.000008666 -0.000027154 8 1 -0.000125271 0.000127304 0.000250987 9 6 0.000316929 0.000476377 0.000150818 10 1 0.000035629 0.000008713 0.000027154 11 1 0.000125100 0.000127469 -0.000250974 12 6 0.000101895 -0.000443971 0.000070867 13 6 0.000023397 -0.000043326 -0.000062238 14 1 -0.000084890 -0.000111626 0.000245290 15 1 -0.000006741 -0.000018614 -0.000014158 16 1 0.000012900 0.000005327 -0.000024923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476377 RMS 0.000176443 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 = 0.277205284 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31205 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724198 1.105572 -0.285752 2 1 0 -1.198481 2.049649 -0.033555 3 1 0 -0.684029 1.037024 -1.367445 4 6 0 -1.537637 -0.030703 0.280042 5 6 0 -1.940800 -1.083193 -0.398766 6 1 0 -1.771012 0.049248 1.328777 7 1 0 -2.504187 -1.872271 0.061835 8 1 0 -1.720131 -1.202597 -1.443800 9 6 0 1.942224 -1.080645 0.398748 10 1 0 2.506648 -1.868972 -0.061867 11 1 0 1.721713 -1.200356 1.443780 12 6 0 1.537676 -0.028675 -0.280043 13 6 0 0.722743 1.106519 0.285771 14 1 0 1.770945 0.051601 -1.328777 15 1 0 1.195783 2.051224 0.033589 16 1 0 0.682664 1.037900 1.367462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086199 0.000000 3 H 1.084607 1.751951 0.000000 4 C 1.507623 2.131017 2.140771 0.000000 5 C 2.506708 3.240234 2.648232 1.315696 0.000000 6 H 2.195073 2.487035 3.070317 1.077358 2.072597 7 H 3.486649 4.134661 3.717501 2.091220 1.073407 8 H 2.767779 3.583017 2.468854 2.092432 1.074732 9 C 3.515380 4.455295 3.808040 3.636743 3.964078 10 H 4.397319 5.392994 4.508855 4.455601 4.528879 11 H 3.780353 4.612221 4.323939 3.653181 4.101549 12 C 2.530341 3.444814 2.693349 3.125899 3.636742 13 C 1.555724 2.163923 2.171856 2.530341 3.515379 14 H 2.902498 3.806217 2.645648 3.679916 3.991206 15 H 2.163923 2.395206 2.554445 3.444814 4.455295 16 H 2.171856 2.554445 3.057380 2.693349 3.808039 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042514 1.824869 0.000000 9 C 3.991207 4.528880 4.101549 0.000000 10 H 4.889974 5.012363 4.496605 1.073407 0.000000 11 H 3.711316 4.496606 4.492707 1.074732 1.824869 12 C 3.679917 4.455600 3.653180 1.315696 2.091220 13 C 2.902499 4.397318 3.780353 2.506708 3.486649 14 H 4.428099 4.889972 3.711314 2.072597 2.415558 15 H 3.806217 5.392993 4.612221 3.240234 4.134661 16 H 2.645648 4.508855 4.323939 2.648232 3.717501 11 12 13 14 15 11 H 0.000000 12 C 2.092432 0.000000 13 C 2.767779 1.507623 0.000000 14 H 3.042514 1.077358 2.195073 0.000000 15 H 3.583017 2.131017 1.086199 2.487035 0.000000 16 H 2.468854 2.140771 1.084607 3.070317 1.751951 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): 5.2674351 2.4326769 1.8859207 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 220.1861732463 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173426 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024745 -0.000031342 0.000063173 2 1 0.000009263 -0.000022416 0.000013266 3 1 -0.000013764 0.000005971 0.000030573 4 6 -0.000104091 -0.000442678 -0.000073623 5 6 -0.000267203 0.000466840 -0.000139309 6 1 0.000082038 -0.000109900 -0.000268601 7 1 -0.000030513 0.000007901 -0.000029844 8 1 -0.000116654 0.000125316 0.000275173 9 6 0.000266590 0.000467182 0.000139318 10 1 0.000030502 0.000007941 0.000029844 11 1 0.000116487 0.000125471 -0.000275164 12 6 0.000104672 -0.000442532 0.000073615 13 6 0.000024787 -0.000031307 -0.000063174 14 1 -0.000081892 -0.000110010 0.000268592 15 1 -0.000009234 -0.000022428 -0.000013266 16 1 0.000013756 0.000005990 -0.000030573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467182 RMS 0.000173965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.310001964 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62636 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725386 1.102843 -0.281949 2 1 0 -1.199981 2.044691 -0.021679 3 1 0 -0.690967 1.040940 -1.364299 4 6 0 -1.534888 -0.037891 0.280544 5 6 0 -1.962194 -1.073903 -0.408768 6 1 0 -1.745547 0.024855 1.335264 7 1 0 -2.523056 -1.866299 0.049179 8 1 0 -1.765017 -1.175840 -1.460385 9 6 0 1.963606 -1.071327 0.408750 10 1 0 2.525510 -1.862976 -0.049211 11 1 0 1.766563 -1.173541 1.460365 12 6 0 1.534937 -0.035867 -0.280545 13 6 0 0.723934 1.103792 0.281968 14 1 0 1.745512 0.027174 -1.335264 15 1 0 1.197290 2.046268 0.021713 16 1 0 0.689596 1.041825 1.364316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084665 1.751925 0.000000 4 C 1.507636 2.130880 2.140464 0.000000 5 C 2.506791 3.233642 2.646057 1.315699 0.000000 6 H 2.195032 2.493727 3.071190 1.077381 2.072645 7 H 3.486699 4.129333 3.715711 2.091191 1.073393 8 H 2.768021 3.572249 2.465143 2.092540 1.074787 9 C 3.526295 4.461292 3.827810 3.650190 4.010018 10 H 4.406651 5.399065 4.528566 4.463912 4.570712 11 H 3.798341 4.621024 4.349955 3.685276 4.172196 12 C 2.530952 3.446086 2.699756 3.120681 3.650190 13 C 1.555163 2.163086 2.171655 2.530952 3.526295 14 H 2.893419 3.804184 2.639128 3.657335 3.977167 15 H 2.163086 2.397664 2.548966 3.446086 4.461291 16 H 2.171656 2.548966 3.057989 2.699756 3.827810 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042648 1.824867 0.000000 9 C 3.977167 4.570712 4.172196 0.000000 10 H 4.870586 5.049526 4.568609 1.073393 0.000000 11 H 3.713048 4.568610 4.582886 1.074787 1.824867 12 C 3.657335 4.463911 3.685276 1.315699 2.091191 13 C 2.893419 4.406651 3.798341 2.506791 3.486699 14 H 4.395364 4.870585 3.713047 2.072645 2.415574 15 H 3.804184 5.399065 4.621023 3.233641 4.129333 16 H 2.639128 4.528566 4.349954 2.646057 3.715711 11 12 13 14 15 11 H 0.000000 12 C 2.092539 0.000000 13 C 2.768021 1.507636 0.000000 14 H 3.042648 1.077381 2.195032 0.000000 15 H 3.572249 2.130880 1.086305 2.493727 0.000000 16 H 2.465143 2.140464 1.084665 3.071190 1.751925 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): 5.3063119 2.4042643 1.8752401 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 220.0082311027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256428 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. 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 -0.000025087 -0.000022932 0.000061658 2 1 0.000011259 -0.000025495 0.000011852 3 1 -0.000014000 0.000006024 0.000034763 4 6 -0.000108833 -0.000437463 -0.000077595 5 6 -0.000225868 0.000456810 -0.000125759 6 1 0.000076717 -0.000105940 -0.000286663 7 1 -0.000026559 0.000007755 -0.000031640 8 1 -0.000106756 0.000120963 0.000293906 9 6 0.000225268 0.000457100 0.000125768 10 1 0.000026549 0.000007790 0.000031640 11 1 0.000106595 0.000121107 -0.000293898 12 6 0.000109408 -0.000437314 0.000077587 13 6 0.000025118 -0.000022897 -0.000061658 14 1 -0.000076577 -0.000106044 0.000286656 15 1 -0.000011225 -0.000025509 -0.000011853 16 1 0.000013992 0.000006043 -0.000034763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457100 RMS 0.000171454 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 = 0.338759654 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94069 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726603 1.100185 -0.278019 2 1 0 -1.201555 2.039562 -0.009186 3 1 0 -0.698114 1.045420 -1.360979 4 6 0 -1.531877 -0.045404 0.280731 5 6 0 -1.983243 -1.064381 -0.418587 6 1 0 -1.719623 -0.000664 1.340696 7 1 0 -2.541358 -1.860405 0.036383 8 1 0 -1.809720 -1.148034 -1.476017 9 6 0 1.984642 -1.061777 0.418569 10 1 0 2.543804 -1.857059 -0.036414 11 1 0 1.811230 -1.145676 1.475998 12 6 0 1.531935 -0.043383 -0.280731 13 6 0 0.725155 1.101136 0.278037 14 1 0 1.719622 0.001621 -1.340696 15 1 0 1.198870 2.041141 0.009221 16 1 0 0.696737 1.046314 1.360996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086407 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507661 2.130785 2.140156 0.000000 5 C 2.506841 3.226935 2.644035 1.315709 0.000000 6 H 2.195039 2.500620 3.071940 1.077393 2.072694 7 H 3.486729 4.123942 3.714026 2.091169 1.073380 8 H 2.768182 3.561211 2.461735 2.092642 1.074834 9 C 3.536971 4.466893 3.847628 3.663048 4.055237 10 H 4.415793 5.404823 4.548503 4.471448 4.611783 11 H 3.815896 4.629080 4.375630 3.716937 4.241943 12 C 2.531551 3.447371 2.706574 3.114834 3.663048 13 C 1.554606 2.162256 2.171444 2.531551 3.536971 14 H 2.884466 3.802552 2.633510 3.633660 3.962052 15 H 2.162256 2.400497 2.543119 3.447371 4.466893 16 H 2.171444 2.543119 3.058555 2.706574 3.847628 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042769 1.824862 0.000000 9 C 3.962052 4.611783 4.241943 0.000000 10 H 4.849685 5.085684 4.639864 1.073380 0.000000 11 H 3.714334 4.639865 4.671796 1.074834 1.824862 12 C 3.633660 4.471448 3.716937 1.315709 2.091169 13 C 2.884466 4.415793 3.815895 2.506841 3.486729 14 H 4.360995 4.849684 3.714334 2.072694 2.415598 15 H 3.802552 5.404823 4.629080 3.226934 4.123941 16 H 2.633510 4.548503 4.375630 2.644035 3.714026 11 12 13 14 15 11 H 0.000000 12 C 2.092642 0.000000 13 C 2.768182 1.507661 0.000000 14 H 3.042769 1.077393 2.195039 0.000000 15 H 3.561211 2.130785 1.086407 2.500620 0.000000 16 H 2.461735 2.140156 1.084718 3.071940 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3469360 2.3769524 1.8647855 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 219.8405238455 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333898 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024633 -0.000016812 0.000058424 2 1 0.000012767 -0.000027800 0.000010105 3 1 -0.000013751 0.000005669 0.000037679 4 6 -0.000115118 -0.000429528 -0.000082262 5 6 -0.000188863 0.000445748 -0.000110315 6 1 0.000069615 -0.000100222 -0.000300757 7 1 -0.000023364 0.000007875 -0.000032622 8 1 -0.000095689 0.000114821 0.000308592 9 6 0.000188277 0.000445991 0.000110323 10 1 0.000023353 0.000007905 0.000032622 11 1 0.000095537 0.000114951 -0.000308587 12 6 0.000115682 -0.000429373 0.000082255 13 6 0.000024656 -0.000016778 -0.000058424 14 1 -0.000069482 -0.000100318 0.000300752 15 1 -0.000012730 -0.000027816 -0.000010105 16 1 0.000013743 0.000005688 -0.000037679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445991 RMS 0.000168647 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 = 0.366016094 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25501 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727821 1.097542 -0.274036 2 1 0 -1.203154 2.034247 0.003687 3 1 0 -0.705337 1.050281 -1.357540 4 6 0 -1.528700 -0.053180 0.280567 5 6 0 -2.004052 -1.054626 -0.428154 6 1 0 -1.693436 -0.027098 1.344975 7 1 0 -2.559302 -1.854492 0.023541 8 1 0 -1.854250 -1.119327 -1.490569 9 6 0 2.005439 -1.051995 0.428136 10 1 0 2.561741 -1.851122 -0.023573 11 1 0 1.855721 -1.116910 1.490550 12 6 0 1.528769 -0.051163 -0.280567 13 6 0 0.726376 1.098494 0.274055 14 1 0 1.693470 -0.024847 -1.344975 15 1 0 1.200476 2.035829 -0.003653 16 1 0 0.703954 1.051185 1.357558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086503 0.000000 3 H 1.084767 1.751842 0.000000 4 C 1.507698 2.130726 2.139847 0.000000 5 C 2.506859 3.220103 2.642168 1.315727 0.000000 6 H 2.195091 2.507703 3.072568 1.077397 2.072748 7 H 3.486744 4.118474 3.712449 2.091155 1.073367 8 H 2.768266 3.549895 2.458636 2.092742 1.074873 9 C 3.547430 4.472148 3.867364 3.675533 4.099909 10 H 4.424768 5.410293 4.568523 4.478482 4.652371 11 H 3.833048 4.636515 4.400835 3.748318 4.310819 12 C 2.532146 3.448643 2.713720 3.108535 3.675533 13 C 1.554057 2.161439 2.171227 2.532146 3.547430 14 H 2.875642 3.801209 2.628751 3.609096 3.946223 15 H 2.161439 2.403641 2.537013 3.448643 4.472148 16 H 2.171227 2.537013 3.059061 2.713720 3.867364 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042882 1.824855 0.000000 9 C 3.946223 4.652371 4.310818 0.000000 10 H 4.827682 5.121261 4.710475 1.073367 0.000000 11 H 3.715562 4.710475 4.759302 1.074873 1.824855 12 C 3.609096 4.478482 3.748318 1.315727 2.091155 13 C 2.875642 4.424767 3.833048 2.506859 3.486744 14 H 4.325156 4.827682 3.715562 2.072748 2.415632 15 H 3.801209 5.410293 4.636515 3.220103 4.118474 16 H 2.628751 4.568523 4.400835 2.642168 3.712449 11 12 13 14 15 11 H 0.000000 12 C 2.092742 0.000000 13 C 2.768266 1.507698 0.000000 14 H 3.042882 1.077397 2.195091 0.000000 15 H 3.549895 2.130726 1.086503 2.507703 0.000000 16 H 2.458636 2.139847 1.084767 3.072568 1.751842 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): 5.3896271 2.3505126 1.8544490 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 219.6809832816 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405632 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-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 -0.000023536 -0.000012017 0.000053758 2 1 0.000013867 -0.000029389 0.000008080 3 1 -0.000013104 0.000005010 0.000039553 4 6 -0.000122819 -0.000419106 -0.000087141 5 6 -0.000152769 0.000433080 -0.000092934 6 1 0.000061074 -0.000093056 -0.000311785 7 1 -0.000020581 0.000008064 -0.000032866 8 1 -0.000083487 0.000107191 0.000320248 9 6 0.000152199 0.000433277 0.000092942 10 1 0.000020570 0.000008091 0.000032866 11 1 0.000083346 0.000107306 -0.000320244 12 6 0.000123370 -0.000418943 0.000087133 13 6 0.000023552 -0.000011985 -0.000053758 14 1 -0.000060951 -0.000093141 0.000311781 15 1 -0.000013828 -0.000029407 -0.000008080 16 1 0.000013098 0.000005028 -0.000039552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433277 RMS 0.000165393 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 = 0.394489950 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56934 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729020 1.094868 -0.270059 2 1 0 -1.204741 2.028735 0.016762 3 1 0 -0.712537 1.055381 -1.354026 4 6 0 -1.525437 -0.061172 0.280027 5 6 0 -2.024704 -1.044638 -0.437424 6 1 0 -1.667150 -0.054279 1.348036 7 1 0 -2.577056 -1.848482 0.010721 8 1 0 -1.898605 -1.089837 -1.503951 9 6 0 2.026077 -1.041980 0.437406 10 1 0 2.579486 -1.845089 -0.010752 11 1 0 1.900037 -1.087363 1.503932 12 6 0 1.525516 -0.059160 -0.280028 13 6 0 0.727578 1.095821 0.270078 14 1 0 1.667219 -0.052062 -1.348037 15 1 0 1.202070 2.030319 -0.016728 16 1 0 0.711147 1.056295 1.354044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086594 0.000000 3 H 1.084811 1.751783 0.000000 4 C 1.507748 2.130696 2.139539 0.000000 5 C 2.506849 3.213136 2.640459 1.315753 0.000000 6 H 2.195190 2.514967 3.073072 1.077392 2.072806 7 H 3.486744 4.112918 3.710982 2.091149 1.073356 8 H 2.768276 3.538292 2.455850 2.092840 1.074906 9 C 3.557694 4.477100 3.886922 3.687819 4.144173 10 H 4.433599 5.415501 4.588522 4.485232 4.692690 11 H 3.849821 4.643425 4.425475 3.779535 4.378846 12 C 2.532748 3.449884 2.721132 3.101932 3.687819 13 C 1.553520 2.160638 2.171009 2.532748 3.557694 14 H 2.866957 3.800073 2.624825 3.583815 3.929978 15 H 2.160638 2.407045 2.530729 3.449884 4.477100 16 H 2.171009 2.530730 3.059498 2.721132 3.886922 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042989 1.824848 0.000000 9 C 3.929978 4.692690 4.378846 0.000000 10 H 4.804917 5.156588 4.780517 1.073356 0.000000 11 H 3.717041 4.780517 4.845312 1.074906 1.824848 12 C 3.583815 4.485232 3.779535 1.315753 2.091149 13 C 2.866958 4.433599 3.849821 2.506849 3.486744 14 H 4.287987 4.804916 3.717040 2.072806 2.415679 15 H 3.800073 5.415501 4.643425 3.213136 4.112918 16 H 2.624825 4.588522 4.425475 2.640459 3.710982 11 12 13 14 15 11 H 0.000000 12 C 2.092840 0.000000 13 C 2.768276 1.507748 0.000000 14 H 3.042989 1.077392 2.195190 0.000000 15 H 3.538292 2.130696 1.086594 2.514967 0.000000 16 H 2.455850 2.139539 1.084811 3.073072 1.751783 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): 5.4346596 2.3247691 1.8441474 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 219.5279370188 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471038 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000021864 -0.000007877 0.000047710 2 1 0.000014622 -0.000030297 0.000005781 3 1 -0.000012107 0.000004099 0.000040531 4 6 -0.000131945 -0.000406004 -0.000091811 5 6 -0.000115079 0.000418068 -0.000073451 6 1 0.000051277 -0.000084576 -0.000320182 7 1 -0.000017949 0.000008197 -0.000032392 8 1 -0.000070115 0.000098191 0.000329403 9 6 0.000114529 0.000418216 0.000073458 10 1 0.000017938 0.000008220 0.000032392 11 1 0.000069986 0.000098289 -0.000329401 12 6 0.000132479 -0.000405829 0.000091804 13 6 0.000021875 -0.000007848 -0.000047710 14 1 -0.000051166 -0.000084649 0.000320179 15 1 -0.000014582 -0.000030316 -0.000005782 16 1 0.000012102 0.000004116 -0.000040531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418216 RMS 0.000161592 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 = 0.427315305 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88367 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730182 1.092121 -0.266138 2 1 0 -1.206289 2.023017 0.029877 3 1 0 -0.719625 1.060594 -1.350480 4 6 0 -1.522163 -0.069339 0.279092 5 6 0 -2.045271 -1.034417 -0.446358 6 1 0 -1.640921 -0.082054 1.349831 7 1 0 -2.594769 -1.842305 -0.002019 8 1 0 -1.942777 -1.059672 -1.516097 9 6 0 2.046631 -1.031732 0.446340 10 1 0 2.597191 -1.838889 0.001988 11 1 0 1.944169 -1.057140 1.516079 12 6 0 1.522252 -0.067331 -0.279093 13 6 0 0.728744 1.093076 0.266157 14 1 0 1.641028 -0.079872 -1.349833 15 1 0 1.203626 2.024603 -0.029843 16 1 0 0.718228 1.061517 1.350498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139233 0.000000 5 C 2.506811 3.206024 2.638910 1.315787 0.000000 6 H 2.195334 2.522401 3.073453 1.077380 2.072869 7 H 3.486732 4.107263 3.709627 2.091152 1.073344 8 H 2.768212 3.526390 2.453377 2.092936 1.074935 9 C 3.567781 4.481787 3.906221 3.700062 4.188147 10 H 4.442310 5.420476 4.608409 4.491900 4.732932 11 H 3.866235 4.649898 4.449467 3.810688 4.446044 12 C 2.533368 3.451080 2.728754 3.095163 3.700062 13 C 1.552998 2.159854 2.170793 2.533368 3.567781 14 H 2.858425 3.799073 2.621706 3.557988 3.913594 15 H 2.159854 2.410655 2.524339 3.451080 4.481787 16 H 2.170793 2.524339 3.059854 2.728754 3.906221 6 7 8 9 10 6 H 0.000000 7 H 2.415742 0.000000 8 H 3.043090 1.824839 0.000000 9 C 3.913594 4.732932 4.446044 0.000000 10 H 4.781709 5.191962 4.850058 1.073344 0.000000 11 H 3.719046 4.850058 4.929751 1.074935 1.824839 12 C 3.557988 4.491900 3.810688 1.315787 2.091152 13 C 2.858425 4.442310 3.866235 2.506811 3.486732 14 H 4.249633 4.781709 3.719046 2.072869 2.415742 15 H 3.799073 5.420475 4.649898 3.206024 4.107263 16 H 2.621706 4.608409 4.449467 2.638910 3.709627 11 12 13 14 15 11 H 0.000000 12 C 2.092936 0.000000 13 C 2.768212 1.507812 0.000000 14 H 3.043090 1.077380 2.195334 0.000000 15 H 3.526390 2.130689 1.086679 2.522401 0.000000 16 H 2.453377 2.139233 1.084851 3.073453 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4822956 2.2995689 1.8338083 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 219.3798551182 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529201 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-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 -0.000019648 -0.000003924 0.000040248 2 1 0.000015051 -0.000030490 0.000003215 3 1 -0.000010779 0.000002973 0.000040649 4 6 -0.000142518 -0.000389865 -0.000095912 5 6 -0.000073902 0.000399955 -0.000051661 6 1 0.000040321 -0.000074840 -0.000325943 7 1 -0.000015276 0.000008166 -0.000031157 8 1 -0.000055513 0.000087853 0.000336134 9 6 0.000073376 0.000400050 0.000051668 10 1 0.000015266 0.000008186 0.000031158 11 1 0.000055397 0.000087931 -0.000336132 12 6 0.000143030 -0.000389677 0.000095905 13 6 0.000019653 -0.000003898 -0.000040248 14 1 -0.000040223 -0.000074899 0.000325941 15 1 -0.000015011 -0.000030509 -0.000003216 16 1 0.000010775 0.000002988 -0.000040649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400050 RMS 0.000157200 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 = 0.468555698 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19800 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731290 1.089257 -0.262327 2 1 0 -1.207770 2.017088 0.042863 3 1 0 -0.726506 1.065784 -1.346950 4 6 0 -1.518959 -0.077634 0.277747 5 6 0 -2.065827 -1.023961 -0.454919 6 1 0 -1.614926 -0.110264 1.350328 7 1 0 -2.612599 -1.835885 -0.014616 8 1 0 -1.986750 -1.028944 -1.526953 9 6 0 2.067173 -1.021249 0.454902 10 1 0 2.615012 -1.832445 0.014586 11 1 0 1.988102 -1.026354 1.526936 12 6 0 1.519059 -0.075630 -0.277749 13 6 0 0.729856 1.090214 0.262345 14 1 0 1.615070 -0.108116 -1.350330 15 1 0 1.205115 2.018676 -0.042829 16 1 0 0.725103 1.066716 1.346968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507892 2.130697 2.138931 0.000000 5 C 2.506746 3.198754 2.637524 1.315827 0.000000 6 H 2.195523 2.529993 3.073709 1.077360 2.072938 7 H 3.486709 4.101493 3.708388 2.091165 1.073334 8 H 2.768075 3.514178 2.451224 2.093028 1.074958 9 C 3.577716 4.486260 3.925178 3.712430 4.231959 10 H 4.450929 5.425253 4.628094 4.498704 4.773295 11 H 3.882315 4.656030 4.472735 3.841877 4.512438 12 C 2.534023 3.452226 2.736527 3.088387 3.712430 13 C 1.552491 2.159088 2.170580 2.534023 3.577716 14 H 2.850063 3.798145 2.619356 3.531813 3.897376 15 H 2.159088 2.414407 2.517914 3.452226 4.486260 16 H 2.170580 2.517914 3.060124 2.736527 3.925178 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897376 4.773295 4.512438 0.000000 10 H 4.758413 5.227694 4.919164 1.073334 0.000000 11 H 3.721858 4.919164 5.012554 1.074958 1.824830 12 C 3.531813 4.498704 3.841877 1.315827 2.091165 13 C 2.850063 4.450929 3.882315 2.506746 3.486709 14 H 4.210277 4.758413 3.721858 2.072938 2.415821 15 H 3.798145 5.425253 4.656030 3.198754 4.101493 16 H 2.619356 4.628094 4.472735 2.637524 3.708388 11 12 13 14 15 11 H 0.000000 12 C 2.093028 0.000000 13 C 2.768075 1.507892 0.000000 14 H 3.043185 1.077360 2.195523 0.000000 15 H 3.514178 2.130697 1.086759 2.529993 0.000000 16 H 2.451224 2.138931 1.084887 3.073709 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5328169 2.2747567 1.8233583 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 219.2351215536 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Chair TS\chair_BERNY_F.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578945 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. 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 -0.000016913 0.000000200 0.000031385 2 1 0.000015120 -0.000029859 0.000000426 3 1 -0.000009129 0.000001682 0.000039831 4 6 -0.000154438 -0.000370341 -0.000099139 5 6 -0.000027750 0.000378036 -0.000027404 6 1 0.000028295 -0.000063917 -0.000328646 7 1 -0.000012412 0.000007857 -0.000029060 8 1 -0.000039642 0.000076201 0.000340078 9 6 0.000027253 0.000378071 0.000027410 10 1 0.000012402 0.000007873 0.000029060 11 1 0.000039541 0.000076258 -0.000340076 12 6 0.000154925 -0.000370138 0.000099133 13 6 0.000016913 0.000000222 -0.000031385 14 1 -0.000028211 -0.000063960 0.000328644 15 1 -0.000015081 -0.000029879 -0.000000427 16 1 0.000009127 0.000001695 -0.000039830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378071 RMS 0.000152249 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 = 0.524471450 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.51232 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31438 3 -0.00466 0.62864 4 -0.00965 0.94290 5 -0.01552 1.25714 6 -0.02167 1.57136 7 -0.02768 1.88556 8 -0.03325 2.19970 9 -0.03822 2.51374 10 -0.04255 2.82767 11 -0.04629 3.14159 12 -0.04955 3.45564 13 -0.05240 3.76982 14 -0.05491 4.08408 15 -0.05712 4.39837 16 -0.05907 4.71268 17 -0.06079 5.02700 18 -0.06230 5.34132 19 -0.06364 5.65564 20 -0.06481 5.96996 21 -0.06584 6.28428 22 -0.06674 6.59860 23 -0.06754 6.91294 24 -0.06823 7.22728 25 -0.06884 7.54163 26 -0.06936 7.85598 27 -0.06980 8.17032 28 -0.07018 8.48463 29 -0.07050 8.79892 30 -0.07077 9.11314 31 -0.07099 9.42728 32 -0.07117 9.74135 33 -0.07132 10.05537 34 -0.07145 10.36941 35 -0.07156 10.68355 36 -0.07167 10.99777 37 -0.07176 11.31205 38 -0.07185 11.62636 39 -0.07193 11.94069 40 -0.07201 12.25501 41 -0.07208 12.56934 42 -0.07215 12.88367 43 -0.07221 13.19800 44 -0.07226 13.51232 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731290 1.089257 -0.262327 2 1 0 -1.207770 2.017088 0.042863 3 1 0 -0.726506 1.065784 -1.346950 4 6 0 -1.518959 -0.077634 0.277747 5 6 0 -2.065827 -1.023961 -0.454919 6 1 0 -1.614926 -0.110264 1.350328 7 1 0 -2.612599 -1.835885 -0.014616 8 1 0 -1.986750 -1.028944 -1.526953 9 6 0 2.067173 -1.021249 0.454902 10 1 0 2.615012 -1.832445 0.014586 11 1 0 1.988102 -1.026354 1.526936 12 6 0 1.519059 -0.075630 -0.277749 13 6 0 0.729856 1.090214 0.262345 14 1 0 1.615070 -0.108116 -1.350330 15 1 0 1.205115 2.018676 -0.042829 16 1 0 0.725103 1.066716 1.346968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507892 2.130697 2.138931 0.000000 5 C 2.506746 3.198754 2.637524 1.315827 0.000000 6 H 2.195523 2.529993 3.073709 1.077360 2.072938 7 H 3.486709 4.101493 3.708388 2.091165 1.073334 8 H 2.768075 3.514178 2.451224 2.093028 1.074958 9 C 3.577716 4.486260 3.925178 3.712430 4.231959 10 H 4.450929 5.425253 4.628094 4.498704 4.773295 11 H 3.882315 4.656030 4.472735 3.841877 4.512438 12 C 2.534023 3.452226 2.736527 3.088387 3.712430 13 C 1.552491 2.159088 2.170580 2.534023 3.577716 14 H 2.850063 3.798145 2.619356 3.531813 3.897376 15 H 2.159088 2.414407 2.517914 3.452226 4.486260 16 H 2.170580 2.517914 3.060124 2.736527 3.925178 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897376 4.773295 4.512438 0.000000 10 H 4.758413 5.227694 4.919164 1.073334 0.000000 11 H 3.721858 4.919164 5.012554 1.074958 1.824830 12 C 3.531813 4.498704 3.841877 1.315827 2.091165 13 C 2.850063 4.450929 3.882315 2.506746 3.486709 14 H 4.210277 4.758413 3.721858 2.072938 2.415821 15 H 3.798145 5.425253 4.656030 3.198754 4.101493 16 H 2.619356 4.628094 4.472735 2.637524 3.708388 11 12 13 14 15 11 H 0.000000 12 C 2.093028 0.000000 13 C 2.768075 1.507892 0.000000 14 H 3.043185 1.077360 2.195523 0.000000 15 H 3.514178 2.130697 1.086759 2.529993 0.000000 16 H 2.451224 2.138931 1.084887 3.073709 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5328169 2.2747567 1.8233583 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27658 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.387636 0.391173 0.268843 -0.078619 -0.041344 2 H 0.387636 0.504488 -0.023300 -0.048455 0.000914 -0.000441 3 H 0.391173 -0.023300 0.500306 -0.049950 0.001887 0.002264 4 C 0.268843 -0.048455 -0.049950 5.267895 0.548312 0.398271 5 C -0.078619 0.000914 0.001887 0.548312 5.185863 -0.040426 6 H -0.041344 -0.000441 0.002264 0.398271 -0.040426 0.462422 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054759 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000818 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091708 0.003914 -0.001501 0.001075 0.000818 0.000144 13 C 0.246646 -0.044728 -0.041275 -0.091708 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044728 -0.001539 -0.000989 0.003914 -0.000048 -0.000032 16 H -0.041275 -0.000989 0.002894 -0.001501 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091708 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001501 4 C -0.051179 -0.054759 0.000818 0.000007 0.000060 0.001075 5 C 0.396277 0.399826 -0.000011 0.000009 0.000002 0.000818 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467699 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471517 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185863 0.396277 0.399826 0.548312 10 H 0.000000 0.000000 0.396277 0.467699 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471517 -0.054759 12 C 0.000007 0.000060 0.548312 -0.051179 -0.054759 5.267895 13 C -0.000071 -0.000006 -0.078619 0.002621 -0.002003 0.268843 14 H 0.000000 0.000032 -0.040426 -0.002170 0.002328 0.398271 15 H 0.000001 0.000000 0.000914 -0.000063 0.000067 -0.048455 16 H 0.000000 0.000006 0.001887 0.000054 0.002350 -0.049950 13 14 15 16 1 C 0.246646 -0.000211 -0.044728 -0.041275 2 H -0.044728 -0.000032 -0.001539 -0.000989 3 H -0.041275 0.001932 -0.000989 0.002894 4 C -0.091708 0.000144 0.003914 -0.001501 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078619 -0.040426 0.000914 0.001887 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268843 0.398271 -0.048455 -0.049950 13 C 5.459646 -0.041344 0.387636 0.391173 14 H -0.041344 0.462422 -0.000441 0.002264 15 H 0.387636 -0.000441 0.504488 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500306 Mulliken charges: 1 1 C -0.457340 2 H 0.222576 3 H 0.214033 4 C -0.191788 5 C -0.415690 6 H 0.217192 7 H 0.208625 8 H 0.202392 9 C -0.415690 10 H 0.208625 11 H 0.202392 12 C -0.191788 13 C -0.457340 14 H 0.217192 15 H 0.222576 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025404 5 C -0.004673 9 C -0.004673 12 C 0.025404 13 C -0.020731 APT charges: 1 1 C -0.914512 2 H 0.501430 3 H 0.382133 4 C -0.480141 5 C -0.903157 6 H 0.423339 7 H 0.595984 8 H 0.394925 9 C -0.903157 10 H 0.595984 11 H 0.394925 12 C -0.480141 13 C -0.914512 14 H 0.423339 15 H 0.501430 16 H 0.382133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 4 C -0.056802 5 C 0.087752 9 C 0.087752 12 C -0.056802 13 C -0.030950 Electronic spatial extent (au): = 723.7083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1944 ZZ= -36.3209 XY= -0.0025 XZ= -0.5883 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6266 ZZ= 2.5001 XY= -0.0025 XZ= -0.5883 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0152 YYY= 0.6046 ZZZ= 0.0000 XYY= -0.0105 XXY= -7.6820 XXZ= 0.0012 XZZ= 0.0008 YZZ= -1.1671 YYZ= -0.0012 XYZ= -0.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1976 YYYY= -258.7880 ZZZZ= -99.8244 XXXY= -0.1871 XXXZ= -38.0203 YYYX= -0.0895 YYYZ= -0.0234 ZZZX= -28.6851 ZZZY= -0.0196 XXYY= -131.7681 XXZZ= -117.7579 YYZZ= -63.0246 XXYZ= -0.0100 YYXZ= -11.5335 ZZXY= -0.0360 N-N= 2.192351215536D+02 E-N=-9.767315201937D+02 KE= 2.312753283981D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 -0.011 52.553 4.475 0.003 52.013 This type of calculation cannot be archived. "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 3 minutes 59.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 12:29:25 2013.