Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3376. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transi tion state IRC 50.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44035 -0.00046 0.30489 H 1.80348 -0.00079 1.31775 C 1.06994 -1.20811 -0.254 H 1.35742 -2.1296 0.21741 H 0.89502 -1.27458 -1.31049 C 1.07073 1.20776 -0.25335 H 0.89572 1.27519 -1.30974 H 1.35863 2.12874 0.2188 C -1.44036 0.00018 -0.30485 H -1.80373 -0.00004 -1.31764 C -1.07012 1.20821 0.25337 H -1.3573 2.12927 -0.21903 H -0.89537 1.27565 1.30981 C -1.07061 -1.20767 0.25398 H -0.89473 -1.27432 1.31026 H -1.35867 -2.12899 -0.21737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440354 -0.000461 0.304891 2 1 0 1.803483 -0.000790 1.317753 3 6 0 1.069937 -1.208113 -0.254000 4 1 0 1.357423 -2.129605 0.217410 5 1 0 0.895025 -1.274578 -1.310489 6 6 0 1.070726 1.207762 -0.253353 7 1 0 0.895721 1.275193 -1.309742 8 1 0 1.358629 2.128743 0.218802 9 6 0 -1.440364 0.000179 -0.304853 10 1 0 -1.803725 -0.000038 -1.317636 11 6 0 -1.070122 1.208210 0.253374 12 1 0 -1.357299 2.129273 -0.219028 13 1 0 -0.895365 1.275654 1.309806 14 6 0 -1.070614 -1.207667 0.253978 15 1 0 -0.894728 -1.274322 1.310264 16 1 0 -1.358667 -2.128990 -0.217366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381301 2.113321 0.000000 4 H 2.132553 2.437535 1.074255 0.000000 5 H 2.128430 3.058674 1.072931 1.810900 0.000000 6 C 1.381327 2.113268 2.415875 3.382577 2.703779 7 H 2.128605 3.058740 2.704025 3.760054 2.549771 8 H 2.132510 2.437314 3.382527 4.258348 3.759821 9 C 2.944542 3.627037 2.786425 3.554765 2.844354 10 H 3.627209 4.467351 3.293736 4.109049 2.984586 11 C 2.786760 3.294266 3.267399 4.127382 3.531531 12 H 3.554873 4.109672 4.126844 5.069343 4.224980 13 H 2.844980 2.985491 3.532280 4.226603 4.071256 14 C 2.786557 3.293721 2.200000 2.597436 2.513120 15 H 2.843607 2.983669 2.512213 2.645378 3.173572 16 H 3.554983 4.109138 2.597589 2.750668 2.646519 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074255 1.810877 0.000000 9 C 2.786841 2.844777 3.555187 0.000000 10 H 3.294533 2.985512 4.110088 1.075993 0.000000 11 C 2.200001 2.512440 2.597577 1.381317 2.113317 12 H 2.597242 2.644846 2.750992 2.132442 2.437253 13 H 2.512686 3.173330 2.645475 2.128611 3.058751 14 C 3.267570 3.532178 4.127237 1.381267 2.113242 15 H 3.531097 4.070646 4.224897 2.128539 3.058747 16 H 4.127609 4.226583 5.069736 2.132531 2.437439 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.072910 1.810906 0.000000 14 C 2.415877 3.382468 2.704138 0.000000 15 H 2.703839 3.759942 2.549976 1.072902 0.000000 16 H 3.382567 4.258263 3.760120 1.074233 1.810898 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): 4.5619640 3.6639046 2.3301807 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 227.7238290191 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 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=4724409. 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) = -231.615185260 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0022 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=4700817. 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= 7.56D-02 1.38D-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= 4.91D-03 2.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 8.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-12 5.12D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28180 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32721 0.32983 0.37700 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41748 0.53954 0.53997 Alpha virt. eigenvalues -- 0.58238 0.58630 0.87533 0.88086 0.88576 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08350 1.11642 1.13239 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30329 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40394 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46203 1.51054 1.60782 1.64797 1.65635 Alpha virt. eigenvalues -- 1.75795 1.86355 1.97261 2.23381 2.26203 Alpha virt. eigenvalues -- 2.66245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272785 0.405887 0.441301 -0.046097 -0.051690 0.441305 2 H 0.405887 0.464220 -0.040892 -0.002139 0.002196 -0.040903 3 C 0.441301 -0.040892 5.304216 0.389705 0.397107 -0.106044 4 H -0.046097 -0.002139 0.389705 0.470944 -0.023621 0.003065 5 H -0.051690 0.002196 0.397107 -0.023621 0.469743 0.000584 6 C 0.441305 -0.040903 -0.106044 0.003065 0.000584 5.304122 7 H -0.051657 0.002195 0.000588 -0.000016 0.001814 0.397102 8 H -0.046107 -0.002139 0.003065 -0.000058 -0.000016 0.389708 9 C -0.038460 0.000026 -0.036312 0.000512 -0.003745 -0.036273 10 H 0.000026 0.000003 0.000128 -0.000007 0.000266 0.000135 11 C -0.036286 0.000132 -0.016868 0.000124 0.000322 0.096391 12 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006581 13 H -0.003742 0.000265 0.000321 -0.000005 0.000002 -0.011847 14 C -0.036303 0.000131 0.096389 -0.006585 -0.011839 -0.016850 15 H -0.003750 0.000267 -0.011873 -0.000246 0.000524 0.000324 16 H 0.000512 -0.000007 -0.006576 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051657 -0.046107 -0.038460 0.000026 -0.036286 0.000513 2 H 0.002195 -0.002139 0.000026 0.000003 0.000132 -0.000007 3 C 0.000588 0.003065 -0.036312 0.000128 -0.016868 0.000124 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 0.000000 5 H 0.001814 -0.000016 -0.003745 0.000266 0.000322 -0.000005 6 C 0.397102 0.389708 -0.036273 0.000135 0.096391 -0.006581 7 H 0.469708 -0.023624 -0.003741 0.000265 -0.011860 -0.000246 8 H -0.023624 0.470960 0.000512 -0.000007 -0.006577 -0.000047 9 C -0.003741 0.000512 5.272774 0.405892 0.441305 -0.046121 10 H 0.000265 -0.000007 0.405892 0.464186 -0.040884 -0.002140 11 C -0.011860 -0.006577 0.441305 -0.040884 5.304139 0.389711 12 H -0.000246 -0.000047 -0.046121 -0.002140 0.389711 0.470964 13 H 0.000523 -0.000246 -0.051657 0.002194 0.397113 -0.023620 14 C 0.000322 0.000124 0.441292 -0.040901 -0.106031 0.003066 15 H 0.000002 -0.000005 -0.051669 0.002195 0.000592 -0.000016 16 H -0.000005 0.000000 -0.046095 -0.002136 0.003064 -0.000058 13 14 15 16 1 C -0.003742 -0.036303 -0.003750 0.000512 2 H 0.000265 0.000131 0.000267 -0.000007 3 C 0.000321 0.096389 -0.011873 -0.006576 4 H -0.000005 -0.006585 -0.000246 -0.000047 5 H 0.000002 -0.011839 0.000524 -0.000245 6 C -0.011847 -0.016850 0.000324 0.000124 7 H 0.000523 0.000322 0.000002 -0.000005 8 H -0.000246 0.000124 -0.000005 0.000000 9 C -0.051657 0.441292 -0.051669 -0.046095 10 H 0.002194 -0.040901 0.002195 -0.002136 11 C 0.397113 -0.106031 0.000592 0.003064 12 H -0.023620 0.003066 -0.000016 -0.000058 13 H 0.469684 0.000586 0.001812 -0.000016 14 C 0.000586 5.304128 0.397111 0.389713 15 H 0.001812 0.397111 0.469690 -0.023613 16 H -0.000016 0.389713 -0.023613 0.470894 Mulliken charges: 1 1 C -0.248236 2 H 0.210766 3 C -0.414380 4 H 0.214471 5 H 0.218602 6 C -0.414362 7 H 0.218632 8 H 0.214457 9 C -0.248240 10 H 0.210785 11 C -0.414388 12 H 0.214465 13 H 0.218632 14 C -0.414353 15 H 0.218655 16 H 0.214493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037470 3 C 0.018693 6 C 0.018727 9 C -0.037455 11 C 0.018709 14 C 0.018795 APT charges: 1 1 C -0.403911 2 H 0.471020 3 C -0.961101 4 H 0.534592 5 H 0.392909 6 C -0.961020 7 H 0.392945 8 H 0.534547 9 C -0.404056 10 H 0.471098 11 C -0.961061 12 H 0.534420 13 H 0.393047 14 C -0.960793 15 H 0.392703 16 H 0.534661 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067109 3 C -0.033600 6 C -0.033529 9 C 0.067042 11 C -0.033594 14 C -0.033429 Electronic spatial extent (au): = 594.6353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9769 YY= -35.6214 ZZ= -36.6086 XY= 0.0028 XZ= 1.9060 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2413 YY= 3.1143 ZZ= 2.1270 XY= 0.0028 XZ= 1.9060 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0044 ZZZ= 0.0000 XYY= 0.0006 XXY= -0.0036 XXZ= -0.0030 XZZ= 0.0009 YZZ= 0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8993 YYYY= -307.7364 ZZZZ= -87.0909 XXXY= 0.0227 XXXZ= 13.5701 YYYX= 0.0114 YYYZ= -0.0061 ZZZX= 2.5967 ZZZY= 0.0001 XXYY= -116.4114 XXZZ= -78.7492 YYZZ= -68.7593 XXYZ= 0.0026 YYXZ= 4.1301 ZZXY= -0.0030 N-N= 2.277238290191D+02 E-N=-9.937205822924D+02 KE= 2.311160532933D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.186 0.005 74.055 4.847 -0.002 46.319 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 -0.000025643 0.000019669 0.000002041 2 1 0.000003313 -0.000005841 -0.000000054 3 6 -0.010937176 0.000000436 0.002577917 4 1 0.000000681 0.000004853 0.000008045 5 1 -0.000031908 -0.000014192 0.000019132 6 6 -0.010989243 -0.000009749 0.002605998 7 1 0.000004715 -0.000007141 -0.000001184 8 1 -0.000000456 -0.000000767 0.000001635 9 6 -0.000009526 0.000019913 0.000005271 10 1 0.000004204 0.000002110 0.000002757 11 6 0.010997447 0.000000214 -0.002615849 12 1 -0.000021831 0.000012116 0.000010136 13 1 0.000011595 -0.000004713 -0.000006470 14 6 0.011029671 -0.000006698 -0.002604212 15 1 -0.000032538 -0.000002745 0.000006894 16 1 -0.000003306 -0.000007465 -0.000012056 ------------------------------------------------------------------- Cartesian Forces: Max 0.011029671 RMS 0.003259761 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 0.3184 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440361 0.006380 0.304892 2 1 0 1.803496 0.001827 1.317750 3 6 0 1.046745 -1.211472 -0.251072 4 1 0 1.355436 -2.129133 0.215869 5 1 0 0.904614 -1.276906 -1.313788 6 6 0 1.093929 1.204394 -0.256278 7 1 0 0.886107 1.272868 -1.306431 8 1 0 1.360658 2.129209 0.220337 9 6 0 -1.440357 0.007020 -0.304860 10 1 0 -1.803686 0.002577 -1.317653 11 6 0 -1.093317 1.204852 0.256295 12 1 0 -1.359303 2.129740 -0.220563 13 1 0 -0.885739 1.273316 1.306498 14 6 0 -1.047414 -1.211034 0.251041 15 1 0 -0.904317 -1.276637 1.313585 16 1 0 -1.356651 -2.128524 -0.215822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.395418 2.122726 0.000000 4 H 2.139055 2.440470 1.074908 0.000000 5 H 2.134004 3.060742 1.074174 1.808143 0.000000 6 C 1.367539 2.104095 2.416332 3.376938 2.703889 7 H 2.123099 3.056709 2.703985 3.756498 2.549852 8 H 2.126007 2.434373 3.388350 4.258348 3.763394 9 C 2.944543 3.627047 2.770071 3.556791 2.857497 10 H 3.627190 4.467338 3.276655 4.108032 2.995326 11 C 2.803252 3.311416 3.267401 4.136845 3.551903 12 H 3.552869 4.110683 4.117486 5.069347 4.233875 13 H 2.831799 2.974692 3.512077 4.217700 4.071228 14 C 2.770203 3.276673 2.153513 2.572514 2.502687 15 H 2.856766 2.994452 2.501808 2.652963 3.189878 16 H 3.556998 4.108135 2.572653 2.746229 2.654073 6 7 8 9 10 6 C 0.000000 7 H 1.072707 0.000000 8 H 1.074053 1.813708 0.000000 9 C 2.803332 2.831599 3.553196 0.000000 10 H 3.311654 2.974685 4.111089 1.076001 0.000000 11 C 2.246503 2.522867 2.622541 1.367528 2.104140 12 H 2.622192 2.637272 2.755463 2.125939 2.434319 13 H 2.523114 3.157030 2.637915 2.123106 3.056726 14 C 3.267570 3.511979 4.117885 1.395380 2.122640 15 H 3.551475 4.070637 4.233803 2.134123 3.060828 16 H 4.137067 4.217684 5.069743 2.139037 2.440381 11 12 13 14 15 11 C 0.000000 12 H 1.074038 0.000000 13 H 1.072708 1.813737 0.000000 14 C 2.416328 3.388282 2.704094 0.000000 15 H 2.703955 3.763513 2.550030 1.074142 0.000000 16 H 3.376927 4.258267 3.756558 1.074884 1.808150 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): 4.5618868 3.6631941 2.3298796 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 227.7199626640 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000013 -0.000034 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724409. 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) = -231.616286845 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0022 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=4700817. 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= 7.46D-02 1.35D-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= 4.80D-03 2.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-09 7.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-12 4.58D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-14 2.41D-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 0.000163212 0.003053018 0.000399472 2 1 0.000044427 0.000100262 -0.000011741 3 6 -0.022762803 -0.002040049 0.003792156 4 1 -0.000040714 0.000141498 -0.000118307 5 1 0.000354394 -0.000080788 0.000232278 6 6 -0.000234600 -0.000951672 0.000804056 7 1 -0.000308758 -0.000134512 0.000467059 8 1 0.000189310 -0.000100000 -0.000021993 9 6 -0.000197475 0.003052583 -0.000392425 10 1 -0.000035280 0.000108255 0.000013843 11 6 0.000241427 -0.000936936 -0.000813784 12 1 -0.000210979 -0.000087219 0.000033999 13 1 0.000325039 -0.000132690 -0.000474377 14 6 0.022854056 -0.002051772 -0.003819384 15 1 -0.000419737 -0.000068783 -0.000205512 16 1 0.000038481 0.000128804 0.000114658 ------------------------------------------------------------------- Cartesian Forces: Max 0.022854056 RMS 0.004789958 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 = 0.000004950 at pt 1 Maximum DWI gradient std dev = 0.030930135 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439653 0.005032 0.304912 2 1 0 1.804044 0.001288 1.317336 3 6 0 1.042104 -1.210806 -0.249406 4 1 0 1.353602 -2.128518 0.216094 5 1 0 0.900426 -1.276557 -1.311935 6 6 0 1.079915 1.205045 -0.253401 7 1 0 0.885805 1.273317 -1.306155 8 1 0 1.357891 2.128590 0.219956 9 6 0 -1.439668 0.005675 -0.304876 10 1 0 -1.804197 0.002094 -1.317251 11 6 0 -1.079301 1.205512 0.253409 12 1 0 -1.356707 2.129164 -0.220075 13 1 0 -0.885293 1.273768 1.306181 14 6 0 -1.042718 -1.210373 0.249370 15 1 0 -0.900611 -1.276224 1.311833 16 1 0 -1.354781 -2.127926 -0.216063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076010 0.000000 3 C 1.394122 2.122359 0.000000 4 H 2.137130 2.439612 1.075135 0.000000 5 H 2.132470 3.059818 1.073947 1.807230 0.000000 6 C 1.371553 2.107276 2.416151 3.377569 2.703897 7 H 2.123872 3.056784 2.704074 3.756135 2.549922 8 H 2.126829 2.434894 3.386974 4.257111 3.761780 9 C 2.943185 3.626743 2.764435 3.553667 2.852075 10 H 3.626843 4.467713 3.273049 4.106380 2.991650 11 C 2.790867 3.300876 3.254501 4.127489 3.539815 12 H 3.550659 4.108752 4.112245 5.065953 4.229155 13 H 2.831538 2.975208 3.508250 4.216217 4.067860 14 C 2.764500 3.273031 2.143656 2.566408 2.493565 15 H 2.851727 2.991192 2.493169 2.647362 3.182436 16 H 3.553841 4.106463 2.566569 2.742645 2.647966 6 7 8 9 10 6 C 0.000000 7 H 1.072674 0.000000 8 H 1.074371 1.812008 0.000000 9 C 2.790957 2.831484 3.550853 0.000000 10 H 3.301057 2.975272 4.108990 1.076009 0.000000 11 C 2.217898 2.509677 2.606357 1.371553 2.107288 12 H 2.606192 2.634560 2.750031 2.126801 2.434845 13 H 2.509793 3.156119 2.634858 2.123887 3.056785 14 C 3.254627 3.508215 4.112477 1.394106 2.122317 15 H 3.539653 4.067591 4.229159 2.132509 3.059844 16 H 4.127691 4.216275 5.066224 2.137135 2.439585 11 12 13 14 15 11 C 0.000000 12 H 1.074371 0.000000 13 H 1.072673 1.812012 0.000000 14 C 2.416166 3.386957 2.704180 0.000000 15 H 2.703924 3.761839 2.550044 1.073945 0.000000 16 H 3.377588 4.257092 3.756217 1.075134 1.807244 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): 4.5649562 3.6931346 2.3413855 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 228.0263543459 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= -0.000009 0.000013 0.000003 Rot= 1.000000 0.000000 -0.000027 0.000001 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=4724409. 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) = -231.616680962 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0022 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 Calling FoFJK, ICntrl= 2127 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 -0.001295407 0.002668724 0.000140132 2 1 0.000084668 0.000088248 -0.000064226 3 6 -0.018946869 -0.001392901 0.003474143 4 1 -0.000399533 0.000100435 -0.000052553 5 1 -0.000012838 -0.000083248 0.000101438 6 6 -0.000227265 -0.001255670 0.001071940 7 1 -0.000647581 -0.000083684 0.000300705 8 1 -0.000249596 -0.000050457 0.000044333 9 6 0.001285026 0.002672866 -0.000140989 10 1 -0.000080833 0.000091355 0.000062251 11 6 0.000222522 -0.001243409 -0.001079448 12 1 0.000239459 -0.000049293 -0.000037014 13 1 0.000657481 -0.000085252 -0.000302231 14 6 0.018980889 -0.001397832 -0.003471453 15 1 -0.000015704 -0.000080195 -0.000097632 16 1 0.000405582 0.000100312 0.000050604 ------------------------------------------------------------------- Cartesian Forces: Max 0.018980889 RMS 0.004010514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000039190 Magnitude of corrector gradient = 0.0278368409 Magnitude of analytic gradient = 0.0277856577 Magnitude of difference = 0.0004496862 Angle between gradients (degrees)= 0.9204 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001428 at pt 31 Maximum DWI gradient std dev = 0.024243547 at pt 13 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 = 0.28348 NET REACTION COORDINATE UP TO THIS POINT = 0.28348 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437127 0.010366 0.305240 2 1 0 1.805817 0.003296 1.316081 3 6 0 1.010196 -1.213542 -0.243857 4 1 0 1.345230 -2.127402 0.215314 5 1 0 0.900581 -1.278568 -1.311551 6 6 0 1.085983 1.202506 -0.252783 7 1 0 0.870942 1.271487 -1.300879 8 1 0 1.353813 2.128505 0.221356 9 6 0 -1.437147 0.011014 -0.305209 10 1 0 -1.805912 0.004129 -1.316023 11 6 0 -1.085379 1.202987 0.252785 12 1 0 -1.352737 2.129098 -0.221397 13 1 0 -0.870324 1.271906 1.300885 14 6 0 -1.010784 -1.213114 0.243823 15 1 0 -0.901051 -1.278213 1.311522 16 1 0 -1.346313 -2.126807 -0.215313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.407739 2.132396 0.000000 4 H 2.141631 2.442070 1.076209 0.000000 5 H 2.136176 3.060568 1.075274 1.802650 0.000000 6 C 1.362311 2.101808 2.417253 3.372627 2.703903 7 H 2.119106 3.054632 2.704082 3.751831 2.550250 8 H 2.121436 2.432949 3.391721 4.255920 3.763425 9 C 2.938384 3.625666 2.737296 3.547590 2.853195 10 H 3.625719 4.469067 3.250035 4.100989 2.995069 11 C 2.790722 3.305884 3.236927 4.123197 3.542499 12 H 3.542558 4.106012 4.093556 5.058413 4.228247 13 H 2.811960 2.961643 3.478510 4.200291 4.057813 14 C 2.737324 3.250020 2.078988 2.527358 2.465115 15 H 2.853089 2.994899 2.465005 2.639805 3.182199 16 H 3.547679 4.101028 2.527450 2.725774 2.640035 6 7 8 9 10 6 C 0.000000 7 H 1.072150 0.000000 8 H 1.074250 1.812413 0.000000 9 C 2.790804 2.812014 3.542668 0.000000 10 H 3.306002 2.961752 4.106138 1.076001 0.000000 11 C 2.229442 2.499150 2.609066 1.362313 2.101806 12 H 2.609007 2.616396 2.742525 2.121421 2.432914 13 H 2.499167 3.130683 2.616472 2.119121 3.054634 14 C 3.237016 3.478540 4.093683 1.407733 2.132376 15 H 3.542502 4.057778 4.228309 2.136194 3.060582 16 H 4.123324 4.200366 5.058561 2.141638 2.442065 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.072153 1.812414 0.000000 14 C 2.417269 3.391717 2.704151 0.000000 15 H 2.703933 3.763460 2.550326 1.075295 0.000000 16 H 3.372645 4.255915 3.751890 1.076207 1.802663 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): 4.5687978 3.7379956 2.3581886 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 228.5178125621 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= -0.000003 -0.000032 0.000001 Rot= 1.000000 -0.000001 -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=4724409. 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) = -231.619864272 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0021 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=4700817. 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= 7.16D-02 1.28D-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= 4.37D-03 2.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-12 4.44D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002046757 0.004932572 0.000428817 2 1 0.000118821 0.000162285 -0.000095258 3 6 -0.026842576 -0.002876285 0.004152409 4 1 -0.000611960 0.000241569 -0.000149002 5 1 0.000169617 -0.000140186 0.000268540 6 6 0.009809240 -0.002221353 -0.000454114 7 1 -0.001113354 -0.000148146 0.000363307 8 1 -0.000152601 0.000045654 0.000108304 9 6 0.002049020 0.004936047 -0.000434583 10 1 -0.000117648 0.000163348 0.000093674 11 6 -0.009815177 -0.002212731 0.000456094 12 1 0.000148824 0.000047030 -0.000105851 13 1 0.001115650 -0.000149983 -0.000366598 14 6 0.026851910 -0.002881573 -0.004128927 15 1 -0.000178859 -0.000138973 -0.000282508 16 1 0.000615850 0.000240725 0.000145696 ------------------------------------------------------------------- Cartesian Forces: Max 0.026851910 RMS 0.006049805 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 = 0.000006228 at pt 12 Maximum DWI gradient std dev = 0.019073980 at pt 16 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 = 0.31488 NET REACTION COORDINATE UP TO THIS POINT = 0.59836 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435101 0.016057 0.305776 2 1 0 1.807569 0.005408 1.315135 3 6 0 0.980520 -1.216805 -0.239225 4 1 0 1.338411 -2.125996 0.214062 5 1 0 0.903198 -1.280649 -1.311093 6 6 0 1.099700 1.200093 -0.253898 7 1 0 0.856836 1.269436 -1.295757 8 1 0 1.353746 2.128906 0.222270 9 6 0 -1.435117 0.016708 -0.305750 10 1 0 -1.807653 0.006247 -1.315085 11 6 0 -1.099101 1.200583 0.253899 12 1 0 -1.352700 2.129508 -0.222288 13 1 0 -0.856196 1.269837 1.295756 14 6 0 -0.981104 -1.216384 0.239198 15 1 0 -0.903727 -1.280291 1.311059 16 1 0 -1.339454 -2.125396 -0.214083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075941 0.000000 3 C 1.422539 2.143326 0.000000 4 H 2.146194 2.444453 1.077118 0.000000 5 H 2.139774 3.060865 1.076547 1.797252 0.000000 6 C 1.351913 2.095283 2.419879 3.367318 2.703767 7 H 2.114299 3.052609 2.704247 3.747056 2.550553 8 H 2.116063 2.430957 3.397948 4.254937 3.765535 9 C 2.934640 3.625246 2.713168 3.543140 2.856846 10 H 3.625292 4.470781 3.229123 4.096640 3.000805 11 C 2.797851 3.317136 3.226726 4.124218 3.551748 12 H 3.537988 4.106430 4.079462 5.053888 4.231281 13 H 2.793218 2.948695 3.451533 4.185456 4.049211 14 C 2.713188 3.229103 2.019123 2.491621 2.440928 15 H 2.856786 3.000694 2.440860 2.635489 3.184440 16 H 3.543194 4.096655 2.491675 2.711875 2.635624 6 7 8 9 10 6 C 0.000000 7 H 1.072037 0.000000 8 H 1.074229 1.813840 0.000000 9 C 2.797925 2.793294 3.538070 0.000000 10 H 3.317241 2.948817 4.106529 1.075941 0.000000 11 C 2.256675 2.496370 2.622831 1.351915 2.095280 12 H 2.622799 2.602712 2.742714 2.116054 2.430931 13 H 2.496361 3.106512 2.602732 2.114309 3.052609 14 C 3.226801 3.451581 4.079555 1.422537 2.143316 15 H 3.551776 4.049220 4.231344 2.139779 3.060865 16 H 4.124310 4.185522 5.053990 2.146198 2.444446 11 12 13 14 15 11 C 0.000000 12 H 1.074229 0.000000 13 H 1.072037 1.813838 0.000000 14 C 2.419890 3.397947 2.704295 0.000000 15 H 2.703793 3.765562 2.550617 1.076549 0.000000 16 H 3.367331 4.254933 3.747101 1.077118 1.797253 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): 4.5695249 3.7649942 2.3676691 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 228.8218994188 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000009 0.000000 Rot= 1.000000 0.000000 -0.000080 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=4724439. 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) = -231.624452779 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0021 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=4700859. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-02 1.18D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-03 2.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-05 1.28D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 6.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-12 3.86D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.002159889 0.005756483 0.000990961 2 1 0.000216995 0.000192556 -0.000099799 3 6 -0.034669277 -0.003847931 0.005328824 4 1 -0.000737254 0.000252157 -0.000161288 5 1 0.000141457 -0.000182938 0.000353258 6 6 0.017632566 -0.001937041 -0.002236033 7 1 -0.001210221 -0.000225908 0.000739434 8 1 0.000300264 -0.000009122 -0.000013912 9 6 0.002163745 0.005758582 -0.000995365 10 1 -0.000215733 0.000192913 0.000099036 11 6 -0.017638384 -0.001926052 0.002236868 12 1 -0.000302150 -0.000008214 0.000015395 13 1 0.001211306 -0.000227400 -0.000740212 14 6 0.034672460 -0.003857310 -0.005323525 15 1 -0.000145875 -0.000182659 -0.000353476 16 1 0.000739992 0.000251886 0.000159836 ------------------------------------------------------------------- Cartesian Forces: Max 0.034672460 RMS 0.008182540 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 = 0.000013297 at pt 14 Maximum DWI gradient std dev = 0.011520391 at pt 12 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 = 0.31778 NET REACTION COORDINATE UP TO THIS POINT = 0.91614 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433349 0.020812 0.306622 2 1 0 1.810165 0.006940 1.314249 3 6 0 0.951496 -1.219944 -0.234558 4 1 0 1.330991 -2.124473 0.212929 5 1 0 0.903802 -1.282476 -1.309489 6 6 0 1.115531 1.198503 -0.255831 7 1 0 0.845088 1.267505 -1.290480 8 1 0 1.358996 2.129296 0.221724 9 6 0 -1.433362 0.021464 -0.306599 10 1 0 -1.810239 0.007781 -1.314205 11 6 0 -1.114937 1.199002 0.255833 12 1 0 -1.357963 2.129906 -0.221731 13 1 0 -0.844441 1.267893 1.290476 14 6 0 -0.952079 -1.219532 0.234534 15 1 0 -0.904362 -1.282116 1.309461 16 1 0 -1.332012 -2.123873 -0.212960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.436849 2.154382 0.000000 4 H 2.149768 2.446514 1.078162 0.000000 5 H 2.142614 3.060733 1.077804 1.791426 0.000000 6 C 1.343249 2.089854 2.424097 3.362785 2.703753 7 H 2.109746 3.050412 2.704385 3.741905 2.550727 8 H 2.111503 2.429313 3.404653 4.253870 3.767228 9 C 2.931565 3.625993 2.689579 3.537881 2.858038 10 H 3.626033 4.473935 3.209381 4.092185 3.005130 11 C 2.807930 3.331287 3.218996 4.126729 3.561358 12 H 3.538200 4.111357 4.068816 5.051648 4.235935 13 H 2.776960 2.938962 3.426435 4.171542 4.039870 14 C 2.689594 3.209362 1.960522 2.455971 2.415008 15 H 2.858007 3.005053 2.414969 2.628451 3.182508 16 H 3.537918 4.092189 2.456006 2.696845 2.628534 6 7 8 9 10 6 C 0.000000 7 H 1.071634 0.000000 8 H 1.074109 1.814814 0.000000 9 C 2.807998 2.777044 3.538269 0.000000 10 H 3.331382 2.939086 4.111442 1.075869 0.000000 11 C 2.288403 2.497493 2.643285 1.343250 2.089850 12 H 2.643265 2.596034 2.752912 2.111496 2.429293 13 H 2.497473 3.084775 2.596032 2.109754 3.050412 14 C 3.219063 3.426489 4.068893 1.436847 2.154375 15 H 3.561401 4.039906 4.236001 2.142618 3.060731 16 H 4.126801 4.171601 5.051725 2.149770 2.446506 11 12 13 14 15 11 C 0.000000 12 H 1.074110 0.000000 13 H 1.071634 1.814812 0.000000 14 C 2.424105 3.404653 2.704419 0.000000 15 H 2.703780 3.767254 2.550784 1.077804 0.000000 16 H 3.362795 4.253868 3.741941 1.078162 1.791426 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): 4.5683296 3.7851510 2.3740117 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 229.0533595643 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000095 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=4724366. 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) = -231.630201763 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0020 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=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-02 1.08D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-03 2.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 9.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-12 3.42D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.002342453 0.005540235 0.001429391 2 1 0.000346138 0.000141868 -0.000116104 3 6 -0.039633344 -0.004126797 0.006433122 4 1 -0.000995395 0.000274525 -0.000146786 5 1 -0.000107878 -0.000186917 0.000450197 6 6 0.022664549 -0.001448965 -0.003373587 7 1 -0.001162488 -0.000220330 0.000802402 8 1 0.000927550 0.000025933 -0.000164666 9 6 0.002346638 0.005541447 -0.001433256 10 1 -0.000345206 0.000142138 0.000115522 11 6 -0.022669429 -0.001436248 0.003374645 12 1 -0.000928590 0.000026871 0.000165649 13 1 0.001162808 -0.000221539 -0.000802740 14 6 0.039634493 -0.004139681 -0.006429490 15 1 0.000105298 -0.000186765 -0.000450183 16 1 0.000997310 0.000274226 0.000145884 ------------------------------------------------------------------- Cartesian Forces: Max 0.039634493 RMS 0.009572580 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 = 0.000013603 at pt 28 Maximum DWI gradient std dev = 0.008242150 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 = 0.31815 NET REACTION COORDINATE UP TO THIS POINT = 1.23429 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431630 0.024566 0.307672 2 1 0 1.813576 0.007668 1.313256 3 6 0 0.922986 -1.222721 -0.229720 4 1 0 1.321893 -2.122886 0.212168 5 1 0 0.901674 -1.283991 -1.306788 6 6 0 1.132400 1.197550 -0.258264 7 1 0 0.835631 1.265990 -1.285357 8 1 0 1.369317 2.129717 0.219756 9 6 0 -1.431641 0.025218 -0.307651 10 1 0 -1.813644 0.008512 -1.313216 11 6 0 -1.131809 1.198059 0.258267 12 1 0 -1.368291 2.130335 -0.219756 13 1 0 -0.834984 1.266369 1.285352 14 6 0 -0.923569 -1.222318 0.229698 15 1 0 -0.902252 -1.283631 1.306764 16 1 0 -1.322900 -2.122289 -0.212205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075810 0.000000 3 C 1.450252 2.165128 0.000000 4 H 2.152374 2.448144 1.079208 0.000000 5 H 2.144681 3.060160 1.079021 1.785374 0.000000 6 C 1.336307 2.085545 2.429481 3.358945 2.703828 7 H 2.105728 3.048367 2.704752 3.736779 2.550926 8 H 2.107907 2.428209 3.411755 4.252874 3.768611 9 C 2.928642 3.627545 2.666026 3.530795 2.855988 10 H 3.627581 4.478290 3.190462 4.086716 3.007251 11 C 2.819707 3.347435 3.212552 4.129341 3.570018 12 H 3.542881 4.120694 4.061161 5.051093 4.241698 13 H 2.763236 2.932572 3.403156 4.158232 4.029828 14 C 2.666039 3.190443 1.902848 2.419386 2.386651 15 H 2.855971 3.007195 2.386627 2.617119 3.175659 16 H 3.530821 4.086714 2.419408 2.678623 2.617172 6 7 8 9 10 6 C 0.000000 7 H 1.071296 0.000000 8 H 1.074043 1.815547 0.000000 9 C 2.819770 2.763322 3.542942 0.000000 10 H 3.347523 2.932693 4.120771 1.075810 0.000000 11 C 2.322379 2.501642 2.669288 1.336308 2.085541 12 H 2.669274 2.596127 2.772665 2.107903 2.428194 13 H 2.501616 3.065861 2.596114 2.105733 3.048366 14 C 3.212612 3.403213 4.061227 1.450251 2.165124 15 H 3.570068 4.029876 4.241764 2.144685 3.060158 16 H 4.129401 4.158287 5.051156 2.152376 2.448135 11 12 13 14 15 11 C 0.000000 12 H 1.074043 0.000000 13 H 1.071296 1.815545 0.000000 14 C 2.429487 3.411755 2.704777 0.000000 15 H 2.703854 3.768636 2.550978 1.079021 0.000000 16 H 3.358954 4.252872 3.736809 1.079208 1.785373 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): 4.5664086 3.8009507 2.3784351 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 229.2522132013 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 -0.000115 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=4724366. 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) = -231.636604726 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0020 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=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-02 9.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 8.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 8.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-12 3.12D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.20D-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 -0.002598123 0.004509301 0.001761613 2 1 0.000471288 0.000033875 -0.000143701 3 6 -0.041484219 -0.003738310 0.007177302 4 1 -0.001295239 0.000271245 -0.000092312 5 1 -0.000484196 -0.000160157 0.000554274 6 6 0.025273369 -0.000794942 -0.004143677 7 1 -0.000956333 -0.000161643 0.000793756 8 1 0.001626600 0.000040932 -0.000347161 9 6 0.002601888 0.004509883 -0.001764992 10 1 -0.000470615 0.000034138 0.000143248 11 6 -0.025277307 -0.000781383 0.004144806 12 1 -0.001627214 0.000042066 0.000347851 13 1 0.000956312 -0.000162567 -0.000793892 14 6 0.041484691 -0.003753083 -0.007174675 15 1 0.000482515 -0.000160164 -0.000554184 16 1 0.001296583 0.000270810 0.000091744 ------------------------------------------------------------------- Cartesian Forces: Max 0.041484691 RMS 0.010165794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011856 at pt 19 Maximum DWI gradient std dev = 0.006137277 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 = 0.31819 NET REACTION COORDINATE UP TO THIS POINT = 1.55249 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429782 0.027327 0.308876 2 1 0 1.817804 0.007393 1.312037 3 6 0 0.895035 -1.224986 -0.224696 4 1 0 1.310722 -2.121327 0.211888 5 1 0 0.896516 -1.285143 -1.303144 6 6 0 1.149909 1.197090 -0.261057 7 1 0 0.828561 1.265113 -1.280478 8 1 0 1.384945 2.130039 0.216333 9 6 0 -1.429790 0.027980 -0.308857 10 1 0 -1.817867 0.008239 -1.312000 11 6 0 -1.149320 1.197608 0.261060 12 1 0 -1.383923 2.130667 -0.216328 13 1 0 -0.827914 1.265486 1.280472 14 6 0 -0.895617 -1.224594 0.224675 15 1 0 -0.897104 -1.284783 1.303121 16 1 0 -1.311720 -2.120733 -0.211928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.462512 2.175272 0.000000 4 H 2.154134 2.449267 1.080198 0.000000 5 H 2.146056 3.059181 1.080126 1.779352 0.000000 6 C 1.330977 2.082327 2.435721 3.355806 2.704003 7 H 2.102291 3.046570 2.705492 3.731971 2.551261 8 H 2.105226 2.427665 3.419168 4.252016 3.769727 9 C 2.925534 3.629682 2.642313 3.521520 2.850367 10 H 3.629715 4.483712 3.172209 4.079872 3.006790 11 C 2.832599 3.365262 3.206916 4.131532 3.577182 12 H 3.552016 4.134640 4.056369 5.052122 4.248450 13 H 2.752131 2.929780 3.381794 4.145616 4.019257 14 C 2.642324 3.172192 1.846177 2.381643 2.355766 15 H 2.850361 3.006747 2.355751 2.600979 3.163809 16 H 3.521538 4.079866 2.381657 2.656468 2.601013 6 7 8 9 10 6 C 0.000000 7 H 1.071033 0.000000 8 H 1.074028 1.816068 0.000000 9 C 2.832658 2.752216 3.552072 0.000000 10 H 3.365344 2.929898 4.134712 1.075774 0.000000 11 C 2.357766 2.508567 2.700727 1.330978 2.082324 12 H 2.700717 2.603206 2.802468 2.105222 2.427654 13 H 2.508540 3.049979 2.603188 2.102295 3.046570 14 C 3.206971 3.381851 4.056427 1.462511 2.175269 15 H 3.577235 4.019313 4.248514 2.146061 3.059178 16 H 4.131583 4.145666 5.052175 2.154136 2.449258 11 12 13 14 15 11 C 0.000000 12 H 1.074028 0.000000 13 H 1.071032 1.816066 0.000000 14 C 2.435725 3.419167 2.705511 0.000000 15 H 2.704029 3.769751 2.551308 1.080126 0.000000 16 H 3.355813 4.252015 3.731997 1.080198 1.779352 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): 4.5645333 3.8132367 2.3814682 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 229.4383994661 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000017 0.000000 Rot= 1.000000 0.000000 -0.000139 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=4724366. 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) = -231.643203768 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0019 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=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-02 8.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 7.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-12 3.04D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 2.29D-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 -0.002879129 0.003180982 0.001932623 2 1 0.000569275 -0.000104441 -0.000178947 3 6 -0.040456941 -0.002899565 0.007409173 4 1 -0.001543708 0.000247699 -0.000026664 5 1 -0.000848390 -0.000113018 0.000617716 6 6 0.026157628 -0.000270126 -0.004552665 7 1 -0.000661998 -0.000064195 0.000735882 8 1 0.002298944 0.000023215 -0.000524814 9 6 0.002882224 0.003181072 -0.001935551 10 1 -0.000568805 -0.000104163 0.000178587 11 6 -0.026160796 -0.000256408 0.004553767 12 1 -0.002299333 0.000024583 0.000525320 13 1 0.000661837 -0.000064841 -0.000735918 14 6 0.040457279 -0.002914743 -0.007407186 15 1 0.000847277 -0.000113184 -0.000617640 16 1 0.001544634 0.000247132 0.000026317 ------------------------------------------------------------------- Cartesian Forces: Max 0.040457279 RMS 0.010078538 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= -0.0027766515 Current lowest Hessian eigenvalue = 0.0003183606 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010046 at pt 33 Maximum DWI gradient std dev = 0.004995674 at pt 47 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 = 0.31820 NET REACTION COORDINATE UP TO THIS POINT = 1.87068 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427713 0.029192 0.310188 2 1 0 1.822818 0.005961 1.310495 3 6 0 0.867900 -1.226643 -0.219584 4 1 0 1.297612 -2.119840 0.212051 5 1 0 0.888593 -1.285863 -1.298844 6 6 0 1.168087 1.196940 -0.264131 7 1 0 0.823945 1.265068 -1.275878 8 1 0 1.406224 2.130056 0.211461 9 6 0 -1.427719 0.029845 -0.310171 10 1 0 -1.822878 0.006809 -1.310461 11 6 0 -1.167500 1.197468 0.264135 12 1 0 -1.405205 2.130696 -0.211453 13 1 0 -0.823300 1.265437 1.275873 14 6 0 -0.868482 -1.226262 0.219564 15 1 0 -0.889189 -1.285506 1.298823 16 1 0 -1.298604 -2.119250 -0.212093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075761 0.000000 3 C 1.473489 2.184565 0.000000 4 H 2.155202 2.449786 1.081093 0.000000 5 H 2.146859 3.057816 1.081082 1.773589 0.000000 6 C 1.326983 2.080036 2.442510 3.353291 2.704267 7 H 2.099412 3.045066 2.706717 3.727720 2.551854 8 H 2.103292 2.427592 3.426809 4.251283 3.770605 9 C 2.922044 3.632234 2.618556 3.510170 2.841454 10 H 3.632265 4.490046 3.154633 4.071626 3.003866 11 C 2.846423 3.384754 3.202055 4.133283 3.582925 12 H 3.565649 4.153427 4.054479 5.054862 4.256383 13 H 2.743703 2.930771 3.362589 4.134015 4.008599 14 C 2.618566 3.154616 1.791054 2.343182 2.323021 15 H 2.841455 3.003832 2.323012 2.580560 3.147758 16 H 3.510183 4.071618 2.343191 2.630635 2.580580 6 7 8 9 10 6 C 0.000000 7 H 1.070844 0.000000 8 H 1.074058 1.816434 0.000000 9 C 2.846479 2.743786 3.565701 0.000000 10 H 3.384833 2.930885 4.153496 1.075761 0.000000 11 C 2.394584 2.518346 2.737983 1.326984 2.080034 12 H 2.737975 2.617522 2.843060 2.103290 2.427584 13 H 2.518317 3.037243 2.617502 2.099415 3.045065 14 C 3.202106 3.362645 4.054531 1.473489 2.184563 15 H 3.582980 4.008658 4.256446 2.146864 3.057813 16 H 4.133327 4.134062 5.054908 2.155203 2.449777 11 12 13 14 15 11 C 0.000000 12 H 1.074059 0.000000 13 H 1.070844 1.816432 0.000000 14 C 2.442512 3.426808 2.706730 0.000000 15 H 2.704292 3.770628 2.551896 1.081082 0.000000 16 H 3.353297 4.251283 3.727742 1.081093 1.773589 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): 4.5633790 3.8216107 2.3831804 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 229.6182267689 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 -0.000164 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=4724393. 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) = -231.649623950 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0019 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=4700790. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-10 6.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-12 2.74D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-14 2.07D-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 -0.003073936 0.001899376 0.001940166 2 1 0.000629363 -0.000246611 -0.000215954 3 6 -0.036913188 -0.001838379 0.007040840 4 1 -0.001660263 0.000214977 0.000023070 5 1 -0.001095347 -0.000052141 0.000618623 6 6 0.025907995 0.000005737 -0.004646895 7 1 -0.000335083 0.000052910 0.000651790 8 1 0.002868703 -0.000035577 -0.000671034 9 6 0.003076340 0.001899111 -0.001942662 10 1 -0.000629051 -0.000246317 0.000215661 11 6 -0.025910607 0.000019144 0.004647909 12 1 -0.002868987 -0.000034000 0.000671416 13 1 0.000334892 0.000052525 -0.000651769 14 6 0.036913651 -0.001852672 -0.007039333 15 1 0.001094636 -0.000052421 -0.000618567 16 1 0.001660882 0.000214337 -0.000023260 ------------------------------------------------------------------- Cartesian Forces: Max 0.036913651 RMS 0.009441500 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 = 0.000008679 at pt 29 Maximum DWI gradient std dev = 0.004298021 at pt 71 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 = 0.31818 NET REACTION COORDINATE UP TO THIS POINT = 2.18887 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425408 0.030278 0.311567 2 1 0 1.828612 0.003234 1.308549 3 6 0 0.842042 -1.227618 -0.214574 4 1 0 1.283113 -2.118413 0.212484 5 1 0 0.878530 -1.286037 -1.294252 6 6 0 1.187246 1.196920 -0.267457 7 1 0 0.821933 1.266045 -1.271559 8 1 0 1.433706 2.129464 0.205149 9 6 0 -1.425412 0.030931 -0.311552 10 1 0 -1.828670 0.004085 -1.308517 11 6 0 -1.186662 1.197458 0.267462 12 1 0 -1.432689 2.130119 -0.205137 13 1 0 -0.821289 1.266410 1.271554 14 6 0 -0.842624 -1.227247 0.214556 15 1 0 -0.879132 -1.285683 1.294232 16 1 0 -1.284100 -2.117828 -0.212527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075768 0.000000 3 C 1.483052 2.192765 0.000000 4 H 2.155676 2.449553 1.081867 0.000000 5 H 2.147188 3.056051 1.081872 1.768273 0.000000 6 C 1.324025 2.078468 2.449561 3.351264 2.704569 7 H 2.097043 3.043855 2.708501 3.724194 2.552810 8 H 2.101898 2.427818 3.434565 4.250552 3.771216 9 C 2.918125 3.635130 2.595130 3.497199 2.829886 10 H 3.635159 4.497193 3.137914 4.062220 2.998925 11 C 2.861321 3.406158 3.198280 4.134950 3.587717 12 H 3.583996 4.177436 4.055723 5.059645 4.265915 13 H 2.738109 2.935806 3.345956 4.123974 3.998466 14 C 2.595139 3.137898 1.738463 2.304981 2.289613 15 H 2.829891 2.998898 2.289608 2.557131 3.128837 16 H 3.497209 4.062211 2.304986 2.602157 2.557142 6 7 8 9 10 6 C 0.000000 7 H 1.070726 0.000000 8 H 1.074121 1.816708 0.000000 9 C 2.861374 2.738189 3.584045 0.000000 10 H 3.406232 2.935916 4.177502 1.075768 0.000000 11 C 2.433429 2.531352 2.781878 1.324026 2.078467 12 H 2.781871 2.639545 2.895610 2.101896 2.427812 13 H 2.531323 3.027805 2.639523 2.097045 3.043854 14 C 3.198327 3.346011 4.055771 1.483052 2.192764 15 H 3.587772 3.998527 4.265976 2.147192 3.056047 16 H 4.134989 4.124018 5.059686 2.155677 2.449544 11 12 13 14 15 11 C 0.000000 12 H 1.074121 0.000000 13 H 1.070725 1.816706 0.000000 14 C 2.449562 3.434563 2.708510 0.000000 15 H 2.704592 3.771238 2.552849 1.081873 0.000000 16 H 3.351270 4.250552 3.724213 1.081867 1.768273 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): 4.5635392 3.8246547 2.3832616 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 229.7852071647 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000044 0.000000 Rot= 1.000000 0.000000 -0.000188 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=4724395. 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) = -231.655561738 A.U. after 11 cycles NFock= 11 Conv=0.17D-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=4700802. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-02 7.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.71D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 6.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-10 6.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.85D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.003043095 0.000842932 0.001806678 2 1 0.000648204 -0.000370956 -0.000246879 3 6 -0.031229188 -0.000746265 0.006057045 4 1 -0.001597160 0.000182853 0.000038238 5 1 -0.001170303 0.000018886 0.000551710 6 6 0.024923391 0.000036376 -0.004482246 7 1 -0.000009718 0.000171553 0.000555792 8 1 0.003280784 -0.000135853 -0.000769135 9 6 0.003044885 0.000842483 -0.001808758 10 1 -0.000648012 -0.000370655 0.000246636 11 6 -0.024925634 0.000049158 0.004483142 12 1 -0.003281039 -0.000134129 0.000769426 13 1 0.000009553 0.000171405 -0.000555738 14 6 0.031229881 -0.000758573 -0.006055927 15 1 0.001169894 0.000018566 -0.000551669 16 1 0.001597557 0.000182220 -0.000038315 ------------------------------------------------------------------- Cartesian Forces: Max 0.031229881 RMS 0.008375793 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 = 0.000007705 at pt 29 Maximum DWI gradient std dev = 0.004169094 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 = 0.31813 NET REACTION COORDINATE UP TO THIS POINT = 2.50700 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422964 0.030691 0.312979 2 1 0 1.835212 -0.000932 1.306142 3 6 0 0.818237 -1.227841 -0.209966 4 1 0 1.268186 -2.116986 0.212872 5 1 0 0.867227 -1.285461 -1.289813 6 6 0 1.207946 1.196862 -0.271040 7 1 0 0.822897 1.268249 -1.267522 8 1 0 1.468223 2.127850 0.197401 9 6 0 -1.422967 0.031344 -0.312966 10 1 0 -1.835268 -0.000078 -1.306112 11 6 0 -1.207363 1.197410 0.271046 12 1 0 -1.467208 2.128523 -0.197387 13 1 0 -0.822255 1.268614 1.267518 14 6 0 -0.818818 -1.227479 0.209948 15 1 0 -0.867831 -1.285110 1.289793 16 1 0 -1.269170 -2.116407 -0.212915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 C 1.490997 2.199575 0.000000 4 H 2.155573 2.448355 1.082508 0.000000 5 H 2.147101 3.053849 1.082492 1.763593 0.000000 6 C 1.321842 2.077421 2.456581 3.349535 2.704795 7 H 2.095141 3.042918 2.710888 3.721513 2.554192 8 H 2.100829 2.428106 3.442252 4.249575 3.771432 9 C 2.913955 3.638445 2.572772 3.483408 2.816593 10 H 3.638473 4.505141 3.122504 4.052165 2.992651 11 C 2.877779 3.429972 3.196291 4.137263 3.592333 12 H 3.607557 4.207274 4.060616 5.067054 4.277648 13 H 2.735800 2.945398 3.332636 4.116370 3.989685 14 C 2.572780 3.122489 1.690053 2.268659 2.257298 15 H 2.816601 2.992628 2.257296 2.532656 3.108826 16 H 3.483415 4.052154 2.268662 2.572833 2.532661 6 7 8 9 10 6 C 0.000000 7 H 1.070671 0.000000 8 H 1.074207 1.816965 0.000000 9 C 2.877828 2.735877 3.607602 0.000000 10 H 3.430042 2.945503 4.207337 1.075788 0.000000 11 C 2.475393 2.548365 2.833708 1.321842 2.077419 12 H 2.833701 2.670177 2.961860 2.100828 2.428103 13 H 2.548337 3.022078 2.670154 2.095142 3.042918 14 C 3.196334 3.332688 4.060659 1.490997 2.199574 15 H 3.592386 3.989745 4.277706 2.147105 3.053845 16 H 4.137298 4.116411 5.067090 2.155573 2.448346 11 12 13 14 15 11 C 0.000000 12 H 1.074207 0.000000 13 H 1.070670 1.816963 0.000000 14 C 2.456581 3.442250 2.710894 0.000000 15 H 2.704817 3.771452 2.554228 1.082492 0.000000 16 H 3.349541 4.249576 3.721529 1.082508 1.763593 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): 4.5655500 3.8197698 2.3809664 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 229.9162711766 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000064 0.000000 Rot= 1.000000 0.000000 -0.000210 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=4724371. 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) = -231.660786945 A.U. after 11 cycles NFock= 11 Conv=0.19D-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=4700780. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-02 6.38D-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= 2.33D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-10 5.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-12 2.86D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002641053 0.000088790 0.001561061 2 1 0.000626698 -0.000459742 -0.000262690 3 6 -0.023931310 0.000220007 0.004542299 4 1 -0.001347916 0.000155637 0.000010690 5 1 -0.001067681 0.000096672 0.000424752 6 6 0.023437838 -0.000107242 -0.004106085 7 1 0.000296982 0.000274961 0.000454254 8 1 0.003490574 -0.000270766 -0.000809860 9 6 0.002642348 0.000088378 -0.001562740 10 1 -0.000626595 -0.000459444 0.000262485 11 6 -0.023439844 -0.000095313 0.004106851 12 1 -0.003490849 -0.000268984 0.000810077 13 1 -0.000297095 0.000275024 -0.000454183 14 6 0.023932241 0.000210539 -0.004541505 15 1 0.001067502 0.000096387 -0.000424721 16 1 0.001348160 0.000155096 -0.000010687 ------------------------------------------------------------------- Cartesian Forces: Max 0.023932241 RMS 0.007030326 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 = 0.000006582 at pt 28 Maximum DWI gradient std dev = 0.004736077 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 = 0.31798 NET REACTION COORDINATE UP TO THIS POINT = 2.82498 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420705 0.030526 0.314377 2 1 0 1.842634 -0.006637 1.303298 3 6 0 0.797756 -1.227251 -0.206209 4 1 0 1.254314 -2.115486 0.212704 5 1 0 0.855884 -1.283809 -1.286104 6 6 0 1.230870 1.196609 -0.274881 7 1 0 0.827597 1.271887 -1.263844 8 1 0 1.510590 2.124690 0.188320 9 6 0 -1.420707 0.031178 -0.314365 10 1 0 -1.842690 -0.005779 -1.303270 11 6 0 -1.230289 1.197169 0.274888 12 1 0 -1.509579 2.125384 -0.188304 13 1 0 -0.826955 1.272253 1.263840 14 6 0 -0.798336 -1.226897 0.206191 15 1 0 -0.856489 -1.283461 1.286086 16 1 0 -1.255296 -2.114913 -0.212747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075811 0.000000 3 C 1.497023 2.204604 0.000000 4 H 2.154852 2.445968 1.083002 0.000000 5 H 2.146635 3.051204 1.082937 1.759789 0.000000 6 C 1.320232 2.076705 2.463210 3.347874 2.704748 7 H 2.093690 3.042227 2.713885 3.719754 2.555950 8 H 2.099879 2.428164 3.449535 4.247983 3.770999 9 C 2.910143 3.642479 2.552825 3.470115 2.802915 10 H 3.642505 4.513957 3.109259 4.042334 2.985959 11 C 2.896615 3.456824 3.197222 4.141352 3.597786 12 H 3.636988 4.243551 4.069923 5.077882 4.292223 13 H 2.737762 2.960376 3.323891 4.112584 3.983418 14 C 2.552833 3.109244 1.648509 2.236739 2.228593 15 H 2.802925 2.985941 2.228593 2.509961 3.090045 16 H 3.470121 4.042324 2.236740 2.545417 2.509962 6 7 8 9 10 6 C 0.000000 7 H 1.070675 0.000000 8 H 1.074306 1.817288 0.000000 9 C 2.896661 2.737835 3.637030 0.000000 10 H 3.456890 2.960475 4.243610 1.075811 0.000000 11 C 2.521814 2.570636 2.894859 1.320232 2.076704 12 H 2.894854 2.710652 3.043562 2.099879 2.428162 13 H 2.570609 3.021048 2.710629 2.093691 3.042226 14 C 3.197263 3.323941 4.069963 1.497022 2.204604 15 H 3.597837 3.983477 4.292277 2.146638 3.051201 16 H 4.141383 4.112622 5.077914 2.154853 2.445960 11 12 13 14 15 11 C 0.000000 12 H 1.074306 0.000000 13 H 1.070674 1.817286 0.000000 14 C 2.463209 3.449534 2.713889 0.000000 15 H 2.704768 3.771017 2.555981 1.082937 0.000000 16 H 3.347879 4.247985 3.719769 1.083002 1.759789 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): 4.5698731 3.8030611 2.3750495 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 229.9660827549 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000084 0.000000 Rot= 1.000000 0.000000 -0.000226 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=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) = -231.665179972 A.U. after 11 cycles NFock= 11 Conv=0.21D-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=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-02 5.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 5.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 2.72D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001761719 -0.000340978 0.001233861 2 1 0.000570264 -0.000498502 -0.000254221 3 6 -0.016024120 0.000930097 0.002746264 4 1 -0.000961572 0.000132347 -0.000055308 5 1 -0.000831476 0.000174122 0.000261415 6 6 0.021587238 -0.000323678 -0.003555924 7 1 0.000572882 0.000346137 0.000348139 8 1 0.003460025 -0.000422662 -0.000789004 9 6 0.001762651 -0.000341096 -0.001235163 10 1 -0.000570221 -0.000498221 0.000254046 11 6 -0.021589072 -0.000312774 0.003556557 12 1 -0.003460349 -0.000420930 0.000789160 13 1 -0.000572939 0.000346379 -0.000348060 14 6 0.016025226 0.000923865 -0.002745737 15 1 0.000831464 0.000173931 -0.000261388 16 1 0.000961716 0.000131964 0.000055362 ------------------------------------------------------------------- Cartesian Forces: Max 0.021589072 RMS 0.005643759 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 = 0.000004716 at pt 33 Maximum DWI gradient std dev = 0.005943574 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 = 0.31767 NET REACTION COORDINATE UP TO THIS POINT = 3.14265 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419313 0.029903 0.315666 2 1 0 1.850734 -0.013727 1.300236 3 6 0 0.782177 -1.225855 -0.203828 4 1 0 1.243377 -2.113892 0.211301 5 1 0 0.845935 -1.280715 -1.283777 6 6 0 1.256358 1.196038 -0.278876 7 1 0 0.837047 1.276974 -1.260763 8 1 0 1.560284 2.119538 0.178398 9 6 0 -1.419314 0.030555 -0.315655 10 1 0 -1.850788 -0.012865 -1.300210 11 6 0 -1.255780 1.196611 0.278884 12 1 0 -1.559277 2.120257 -0.178380 13 1 0 -0.836406 1.277345 1.260760 14 6 0 -0.782755 -1.225507 0.203812 15 1 0 -0.846540 -1.280369 1.283758 16 1 0 -1.244357 -2.113323 -0.211343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.500914 2.207550 0.000000 4 H 2.153532 2.442408 1.083351 0.000000 5 H 2.145856 3.048278 1.083219 1.757100 0.000000 6 C 1.319055 2.076152 2.469017 3.346055 2.704179 7 H 2.092689 3.041740 2.717402 3.718877 2.557809 8 H 2.098878 2.427694 3.455893 4.245402 3.769612 9 C 2.907984 3.647777 2.537249 3.459228 2.790707 10 H 3.647800 4.523669 3.099339 4.033961 2.979939 11 C 2.918678 3.486904 3.202283 4.148467 3.605033 12 H 3.672282 4.285832 4.084056 5.092616 4.309705 13 H 2.745466 2.981467 3.321271 4.114286 3.981032 14 C 2.537256 3.099325 1.617152 2.212351 2.206490 15 H 2.790718 2.979923 2.206491 2.492525 3.075176 16 H 3.459233 4.033951 2.212351 2.523381 2.492523 6 7 8 9 10 6 C 0.000000 7 H 1.070736 0.000000 8 H 1.074394 1.817738 0.000000 9 C 2.918720 2.745534 3.672322 0.000000 10 H 3.486966 2.981560 4.285888 1.075828 0.000000 11 C 2.573312 2.599403 2.965149 1.319055 2.076151 12 H 2.965144 2.761349 3.139897 2.098878 2.427692 13 H 2.599376 3.026306 2.761326 2.092690 3.041740 14 C 3.202320 3.321317 4.084091 1.500914 2.207550 15 H 3.605080 3.981088 4.309755 2.145859 3.048274 16 H 4.148495 4.114322 5.092644 2.153533 2.442400 11 12 13 14 15 11 C 0.000000 12 H 1.074394 0.000000 13 H 1.070735 1.817736 0.000000 14 C 2.469016 3.455892 2.717404 0.000000 15 H 2.704197 3.769628 2.557837 1.083219 0.000000 16 H 3.346060 4.245405 3.718890 1.083351 1.757100 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): 4.5767038 3.7706437 2.3641322 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 229.8742651216 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000100 0.000000 Rot= 1.000000 0.000000 -0.000224 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=4724339. 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) = -231.668785252 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700734. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-02 5.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.55D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467816 -0.000488690 0.000869017 2 1 0.000493259 -0.000482606 -0.000216581 3 6 -0.009161027 0.001312168 0.001110870 4 1 -0.000556908 0.000109923 -0.000139423 5 1 -0.000557269 0.000237990 0.000105504 6 6 0.019501815 -0.000511045 -0.002888781 7 1 0.000795848 0.000369762 0.000238912 8 1 0.003186082 -0.000551861 -0.000708098 9 6 0.000468506 -0.000488296 -0.000869983 10 1 -0.000493251 -0.000482351 0.000216432 11 6 -0.019503484 -0.000501277 0.002889287 12 1 -0.003186454 -0.000550291 0.000708204 13 1 -0.000795863 0.000370141 -0.000238833 14 6 0.009162203 0.001308813 -0.001110546 15 1 0.000557366 0.000237907 -0.000105481 16 1 0.000556993 0.000109713 0.000139502 ------------------------------------------------------------------- Cartesian Forces: Max 0.019503484 RMS 0.004518868 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 = 0.000002329 at pt 33 Maximum DWI gradient std dev = 0.007195099 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 = 0.31736 NET REACTION COORDINATE UP TO THIS POINT = 3.46001 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419655 0.028991 0.316713 2 1 0 1.859106 -0.021613 1.297400 3 6 0 0.772063 -1.223811 -0.203054 4 1 0 1.236453 -2.112299 0.208150 5 1 0 0.838288 -1.276071 -1.283148 6 6 0 1.283811 1.195120 -0.282752 7 1 0 0.851714 1.283046 -1.258600 8 1 0 1.614006 2.112485 0.168683 9 6 0 -1.419656 0.029643 -0.316704 10 1 0 -1.859161 -0.020747 -1.297377 11 6 0 -1.283235 1.195707 0.282760 12 1 0 -1.613003 2.113230 -0.168663 13 1 0 -0.851074 1.283424 1.258598 14 6 0 -0.772639 -1.223466 0.203037 15 1 0 -0.838891 -1.275724 1.283131 16 1 0 -1.237432 -2.111732 -0.208191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.503012 2.208689 0.000000 4 H 2.151852 2.438264 1.083586 0.000000 5 H 2.144931 3.045483 1.083384 1.755501 0.000000 6 C 1.318207 2.075641 2.473755 3.343987 2.702974 7 H 2.092086 3.041400 2.721186 3.718568 2.559270 8 H 2.097769 2.426613 3.460914 4.241804 3.767208 9 C 2.909107 3.654892 2.527388 3.452289 2.781585 10 H 3.654914 4.534135 3.093258 4.027906 2.975277 11 C 2.944146 3.519328 3.211593 4.159002 3.614223 12 H 3.711693 4.331563 4.101897 5.110429 4.328772 13 H 2.759884 3.008272 3.325240 4.122153 3.983143 14 C 2.527395 3.093245 1.597189 2.196930 2.192396 15 H 2.781595 2.975262 2.192398 2.482437 3.065733 16 H 3.452294 4.027897 2.196930 2.508675 2.482434 6 7 8 9 10 6 C 0.000000 7 H 1.070850 0.000000 8 H 1.074420 1.818294 0.000000 9 C 2.944184 2.759947 3.711728 0.000000 10 H 3.519385 3.008359 4.331615 1.075837 0.000000 11 C 2.628598 2.634659 3.040970 1.318207 2.075640 12 H 3.040966 2.819929 3.244594 2.097768 2.426612 13 H 2.634633 3.039042 2.819907 2.092087 3.041400 14 C 3.211626 3.325284 4.101929 1.503012 2.208689 15 H 3.614267 3.983196 4.328817 2.144934 3.045479 16 H 4.159027 4.122186 5.110454 2.151853 2.438257 11 12 13 14 15 11 C 0.000000 12 H 1.074420 0.000000 13 H 1.070849 1.818293 0.000000 14 C 2.473755 3.460912 2.721187 0.000000 15 H 2.702990 3.767223 2.559295 1.083384 0.000000 16 H 3.343992 4.241807 3.718579 1.083586 1.755501 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): 4.5857200 3.7224081 2.3479284 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 229.6100814885 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000106 0.000000 Rot= 1.000000 0.000000 -0.000197 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=4724339. 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) = -231.671781765 A.U. after 10 cycles NFock= 10 Conv=0.99D-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=4700734. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.44D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893029 -0.000489350 0.000531476 2 1 0.000417635 -0.000430280 -0.000159254 3 6 -0.004691175 0.001432363 0.000014772 4 1 -0.000267882 0.000087370 -0.000211954 5 1 -0.000349949 0.000276103 -0.000000312 6 6 0.017362300 -0.000621978 -0.002213787 7 1 0.000936433 0.000345147 0.000138098 8 1 0.002755222 -0.000604391 -0.000580375 9 6 -0.000892507 -0.000488397 -0.000532177 10 1 -0.000417645 -0.000430056 0.000159131 11 6 -0.017363790 -0.000613354 0.002214181 12 1 -0.002755607 -0.000603049 0.000580444 13 1 -0.000936429 0.000345607 -0.000138029 14 6 0.004692330 0.001430888 -0.000014581 15 1 0.000350101 0.000276093 0.000000330 16 1 0.000267934 0.000087284 0.000212036 ------------------------------------------------------------------- Cartesian Forces: Max 0.017363790 RMS 0.003775781 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 = 0.000000455 at pt 23 Maximum DWI gradient std dev = 0.007914002 at pt 36 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 = 0.31751 NET REACTION COORDINATE UP TO THIS POINT = 3.77753 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422157 0.027910 0.317445 2 1 0 1.867390 -0.029700 1.295150 3 6 0 0.766051 -1.221310 -0.203585 4 1 0 1.232684 -2.110853 0.203238 5 1 0 0.832500 -1.270121 -1.283936 6 6 0 1.312197 1.193915 -0.286234 7 1 0 0.870960 1.289355 -1.257460 8 1 0 1.667656 2.104209 0.160177 9 6 0 -1.422157 0.028565 -0.317437 10 1 0 -1.867445 -0.028830 -1.295129 11 6 0 -1.311623 1.194515 0.286243 12 1 0 -1.666660 2.104980 -0.160156 13 1 0 -0.870320 1.289742 1.257459 14 6 0 -0.766625 -1.220968 0.203569 15 1 0 -0.833099 -1.269774 1.283918 16 1 0 -1.233662 -2.110287 -0.203277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.504161 2.208866 0.000000 4 H 2.150175 2.434403 1.083761 0.000000 5 H 2.144062 3.043242 1.083492 1.754612 0.000000 6 C 1.317606 2.075150 2.477583 3.341765 2.701294 7 H 2.091743 3.041151 2.724903 3.718319 2.559901 8 H 2.096668 2.425206 3.464721 4.237664 3.764179 9 C 2.914309 3.664007 2.522578 3.449114 2.775640 10 H 3.664027 4.545166 3.090109 4.023769 2.971637 11 C 2.972455 3.552847 3.223798 4.172031 3.624521 12 H 3.752747 4.377703 4.121186 5.129473 4.347411 13 H 2.780521 3.039310 3.334328 4.134979 3.988882 14 C 2.522584 3.090098 1.585834 2.188409 2.184557 15 H 2.775650 2.971624 2.184558 2.478455 3.060734 16 H 3.449118 4.023760 2.188408 2.499623 2.478453 6 7 8 9 10 6 C 0.000000 7 H 1.071018 0.000000 8 H 1.074369 1.818902 0.000000 9 C 2.972491 2.780579 3.752779 0.000000 10 H 3.552899 3.039390 4.377751 1.075852 0.000000 11 C 2.685546 2.675011 3.117617 1.317606 2.075150 12 H 3.117615 2.882505 3.349668 2.096668 2.425205 13 H 2.674986 3.058901 2.882482 2.091743 3.041150 14 C 3.223828 3.334368 4.121214 1.504161 2.208867 15 H 3.624560 3.988930 4.347451 2.144065 3.043238 16 H 4.172053 4.135010 5.129495 2.150175 2.434397 11 12 13 14 15 11 C 0.000000 12 H 1.074369 0.000000 13 H 1.071017 1.818901 0.000000 14 C 2.477582 3.464720 2.724904 0.000000 15 H 2.701308 3.764192 2.559924 1.083492 0.000000 16 H 3.341770 4.237667 3.718329 1.083760 1.754612 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): 4.5964334 3.6629704 2.3277371 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 229.2056940300 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000108 0.000000 Rot= 1.000000 0.000000 -0.000156 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=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) = -231.674345582 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-02 4.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001926531 -0.000477999 0.000271044 2 1 0.000355106 -0.000372983 -0.000104610 3 6 -0.002428111 0.001450361 -0.000557270 4 1 -0.000126999 0.000067201 -0.000257777 5 1 -0.000241333 0.000290387 -0.000053128 6 6 0.015322407 -0.000681702 -0.001630797 7 1 0.000989534 0.000293816 0.000063513 8 1 0.002302981 -0.000574159 -0.000436874 9 6 -0.001926151 -0.000476633 -0.000271554 10 1 -0.000355129 -0.000372788 0.000104512 11 6 -0.015323719 -0.000674145 0.001631100 12 1 -0.002303340 -0.000573049 0.000436919 13 1 -0.000989527 0.000294305 -0.000063456 14 6 0.002429213 0.001449808 0.000557385 15 1 0.000241504 0.000290403 0.000053141 16 1 0.000127033 0.000067176 0.000257851 ------------------------------------------------------------------- Cartesian Forces: Max 0.015323719 RMS 0.003276447 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 = 0.000000347 at pt 71 Maximum DWI gradient std dev = 0.007998311 at pt 47 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 = 0.31792 NET REACTION COORDINATE UP TO THIS POINT = 4.09545 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426622 0.026669 0.317874 2 1 0 1.875453 -0.037827 1.293537 3 6 0 0.762289 -1.218411 -0.205007 4 1 0 1.230437 -2.109620 0.196798 5 1 0 0.827487 -1.263125 -1.285696 6 6 0 1.340875 1.192473 -0.289200 7 1 0 0.893680 1.295401 -1.257166 8 1 0 1.719105 2.095364 0.153307 9 6 0 -1.426622 0.027327 -0.317867 10 1 0 -1.875508 -0.036952 -1.293518 11 6 0 -1.340303 1.193088 0.289210 12 1 0 -1.718115 2.096160 -0.153285 13 1 0 -0.893040 1.295800 1.257166 14 6 0 -0.762862 -1.218069 0.204991 15 1 0 -0.828082 -1.262778 1.285679 16 1 0 -1.231414 -2.109055 -0.196835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.504981 2.208742 0.000000 4 H 2.148692 2.431297 1.083910 0.000000 5 H 2.143354 3.041714 1.083577 1.754055 0.000000 6 C 1.317191 2.074722 2.480768 3.339492 2.699357 7 H 2.091521 3.040963 2.728287 3.717738 2.559541 8 H 2.095740 2.423855 3.467707 4.233506 3.761005 9 C 2.923212 3.674855 2.521097 3.448388 2.771816 10 H 3.674874 4.556595 3.088475 4.020433 2.968121 11 C 3.002870 3.586769 3.237356 4.186301 3.634917 12 H 3.793963 4.422773 4.140225 5.148310 4.364314 13 H 2.806028 3.073180 3.346538 4.150953 3.996805 14 C 2.521103 3.088464 1.579299 2.183614 2.180227 15 H 2.771825 2.968108 2.180228 2.477963 3.058247 16 H 3.448391 4.020425 2.183614 2.493122 2.477961 6 7 8 9 10 6 C 0.000000 7 H 1.071230 0.000000 8 H 1.074283 1.819533 0.000000 9 C 3.002902 2.806082 3.793993 0.000000 10 H 3.586817 3.073254 4.422818 1.075883 0.000000 11 C 2.742859 2.718902 3.192577 1.317191 2.074721 12 H 3.192576 2.946395 3.450867 2.095740 2.423855 13 H 2.718878 3.084515 2.946372 2.091521 3.040963 14 C 3.237382 3.346575 4.140250 1.504981 2.208743 15 H 3.634952 3.996849 4.364350 2.143357 3.041711 16 H 4.186322 4.150981 5.148330 2.148693 2.431291 11 12 13 14 15 11 C 0.000000 12 H 1.074283 0.000000 13 H 1.071230 1.819532 0.000000 14 C 2.480767 3.467706 2.728287 0.000000 15 H 2.699369 3.761016 2.559561 1.083577 0.000000 16 H 3.339497 4.233510 3.717748 1.083910 1.754055 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): 4.6087420 3.5975508 2.3052408 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 228.7186522706 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000109 0.000000 Rot= 1.000000 0.000000 -0.000117 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=4724227. 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) = -231.676578968 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=4700590. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-02 4.63D-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= 1.93D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-15 9.81D-09. 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 0.002501826 -0.000489640 0.000092948 2 1 0.000302447 -0.000327170 -0.000066053 3 6 -0.001416935 0.001455707 -0.000832724 4 1 -0.000077675 0.000052763 -0.000282514 5 1 -0.000198156 0.000292360 -0.000075921 6 6 0.013451781 -0.000720610 -0.001164332 7 1 0.000978441 0.000239778 0.000019658 8 1 0.001908621 -0.000507965 -0.000309071 9 6 -0.002501571 -0.000488069 -0.000093325 10 1 -0.000302481 -0.000327003 0.000065977 11 6 -0.013452934 -0.000714014 0.001164562 12 1 -0.001908937 -0.000507052 0.000309102 13 1 -0.000978438 0.000240260 -0.000019612 14 6 0.001417982 0.001455525 0.000832798 15 1 0.000198330 0.000292373 0.000075929 16 1 0.000077698 0.000052758 0.000282577 ------------------------------------------------------------------- Cartesian Forces: Max 0.013452934 RMS 0.002883848 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 = 0.000000530 at pt 69 Maximum DWI gradient std dev = 0.007523375 at pt 47 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 = 0.31814 NET REACTION COORDINATE UP TO THIS POINT = 4.41359 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432566 0.025232 0.318049 2 1 0 1.883214 -0.046092 1.292447 3 6 0 0.759584 -1.215091 -0.207090 4 1 0 1.228638 -2.108564 0.188966 5 1 0 0.822424 -1.255163 -1.288175 6 6 0 1.369557 1.190808 -0.291631 7 1 0 0.918913 1.301033 -1.257455 8 1 0 1.767937 2.086260 0.148090 9 6 0 -1.432565 0.025894 -0.318042 10 1 0 -1.883270 -0.045213 -1.292430 11 6 0 -1.368987 1.191437 0.291641 12 1 0 -1.766954 2.087080 -0.148067 13 1 0 -0.918272 1.301444 1.257456 14 6 0 -0.760154 -1.214749 0.207074 15 1 0 -0.823015 -1.254816 1.288158 16 1 0 -1.229615 -2.107999 -0.189002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 C 1.505682 2.208555 0.000000 4 H 2.147402 2.428977 1.084050 0.000000 5 H 2.142811 3.040845 1.083651 1.753638 0.000000 6 C 1.316908 2.074385 2.483459 3.337168 2.697263 7 H 2.091344 3.040826 2.731215 3.716640 2.558201 8 H 2.095041 2.422761 3.470137 4.229546 3.757920 9 C 2.934892 3.686902 2.521482 3.448908 2.768979 10 H 3.686919 4.568149 3.087273 4.016954 2.963913 11 C 3.034705 3.620760 3.251296 4.200976 3.644716 12 H 3.834763 4.466456 4.158270 5.166293 4.378963 13 H 2.835074 3.108923 3.360513 4.168819 4.005809 14 C 2.521486 3.087262 1.575162 2.180487 2.177604 15 H 2.768986 2.963900 2.177605 2.479190 3.056953 16 H 3.448911 4.016946 2.180487 2.487140 2.479188 6 7 8 9 10 6 C 0.000000 7 H 1.071469 0.000000 8 H 1.074196 1.820160 0.000000 9 C 3.034734 2.835124 3.834789 0.000000 10 H 3.620804 3.108992 4.466496 1.075929 0.000000 11 C 2.799970 2.765176 3.265213 1.316908 2.074384 12 H 3.265212 3.010397 3.547276 2.095041 2.422760 13 H 2.765154 3.114487 3.010374 2.091344 3.040826 14 C 3.251320 3.360547 4.158292 1.505682 2.208555 15 H 3.644747 4.005849 4.378993 2.142813 3.040841 16 H 4.200994 4.168845 5.166310 2.147403 2.428972 11 12 13 14 15 11 C 0.000000 12 H 1.074196 0.000000 13 H 1.071468 1.820159 0.000000 14 C 2.483458 3.470136 2.731215 0.000000 15 H 2.697274 3.757929 2.558219 1.083651 0.000000 16 H 3.337173 4.229550 3.716649 1.084050 1.753638 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): 4.6228080 3.5297271 2.2817018 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 228.1950283622 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000110 0.000000 Rot= 1.000000 0.000000 -0.000087 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) = -231.678536899 A.U. after 10 cycles NFock= 10 Conv=0.75D-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=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-15 1.02D-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 0.002696589 -0.000506806 -0.000022205 2 1 0.000253646 -0.000292487 -0.000042313 3 6 -0.000964060 0.001451823 -0.000980746 4 1 -0.000064166 0.000044745 -0.000296833 5 1 -0.000184461 0.000290509 -0.000085781 6 6 0.011771739 -0.000744544 -0.000799948 7 1 0.000930943 0.000194285 -0.000001793 8 1 0.001587748 -0.000441843 -0.000208670 9 6 -0.002696438 -0.000505204 0.000021923 10 1 -0.000253688 -0.000292346 0.000042255 11 6 -0.011772752 -0.000738801 0.000800121 12 1 -0.001588021 -0.000441089 0.000208692 13 1 -0.000930943 0.000194742 0.000001830 14 6 0.000965048 0.001451766 0.000980798 15 1 0.000184632 0.000290507 0.000085787 16 1 0.000064186 0.000044743 0.000296884 ------------------------------------------------------------------- Cartesian Forces: Max 0.011772752 RMS 0.002544108 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 = 0.000000557 at pt 69 Maximum DWI gradient std dev = 0.006947583 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 = 0.31823 NET REACTION COORDINATE UP TO THIS POINT = 4.73182 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439485 0.023581 0.318014 2 1 0 1.890517 -0.054608 1.291766 3 6 0 0.757339 -1.211344 -0.209768 4 1 0 1.226864 -2.107615 0.179721 5 1 0 0.816850 -1.246192 -1.291291 6 6 0 1.398116 1.188923 -0.293546 7 1 0 0.946013 1.306292 -1.258121 8 1 0 1.814412 2.076965 0.144415 9 6 0 -1.439484 0.024246 -0.318008 10 1 0 -1.890575 -0.053725 -1.291750 11 6 0 -1.397550 1.189566 0.293557 12 1 0 -1.813434 2.077806 -0.144392 13 1 0 -0.945373 1.306717 1.258123 14 6 0 -0.757907 -1.211003 0.209753 15 1 0 -0.817435 -1.245845 1.291275 16 1 0 -1.227841 -2.107050 -0.179755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 C 1.506293 2.208333 0.000000 4 H 2.146236 2.427327 1.084185 0.000000 5 H 2.142396 3.040529 1.083719 1.753293 0.000000 6 C 1.316715 2.074137 2.485739 3.334737 2.695023 7 H 2.091187 3.040733 2.733703 3.714973 2.555965 8 H 2.094538 2.421943 3.472150 4.225774 3.754963 9 C 2.948388 3.699527 2.522783 3.449925 2.766286 10 H 3.699543 4.579434 3.085809 4.012744 2.958400 11 C 3.067391 3.654556 3.265157 4.215674 3.653522 12 H 3.874938 4.508769 4.175124 5.183263 4.391211 13 H 2.866668 3.145888 3.375583 4.187985 4.015256 14 C 2.522786 3.085798 1.572249 2.178103 2.175829 15 H 2.766292 2.958387 2.175830 2.481403 3.056229 16 H 3.449927 4.012736 2.178103 2.480887 2.481401 6 7 8 9 10 6 C 0.000000 7 H 1.071717 0.000000 8 H 1.074119 1.820758 0.000000 9 C 3.067417 2.866714 3.874961 0.000000 10 H 3.654596 3.145951 4.508806 1.075982 0.000000 11 C 2.856648 2.813115 3.335629 1.316715 2.074137 12 H 3.335629 3.074114 3.639324 2.094538 2.421943 13 H 2.813093 3.147828 3.074091 2.091187 3.040733 14 C 3.265178 3.375614 4.175143 1.506293 2.208334 15 H 3.653549 4.015292 4.391238 2.142397 3.040525 16 H 4.215690 4.188009 5.183278 2.146237 2.427322 11 12 13 14 15 11 C 0.000000 12 H 1.074119 0.000000 13 H 1.071716 1.820757 0.000000 14 C 2.485738 3.472149 2.733703 0.000000 15 H 2.695032 3.754971 2.555981 1.083719 0.000000 16 H 3.334742 4.225777 3.714981 1.084185 1.753293 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): 4.6387300 3.4616026 2.2579043 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 227.6629802416 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000106 0.000000 Rot= 1.000000 0.000000 -0.000065 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) = -231.680256465 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-12 2.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-15 1.05D-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 0.002641276 -0.000512789 -0.000097040 2 1 0.000205528 -0.000264127 -0.000027785 3 6 -0.000742647 0.001423711 -0.001075856 4 1 -0.000059970 0.000041549 -0.000306660 5 1 -0.000181491 0.000287386 -0.000089591 6 6 0.010282222 -0.000751801 -0.000518438 7 1 0.000867472 0.000158804 -0.000010470 8 1 0.001329336 -0.000386548 -0.000133101 9 6 -0.002641202 -0.000511268 0.000096826 10 1 -0.000205576 -0.000264012 0.000027741 11 6 -0.010283111 -0.000746809 0.000518568 12 1 -0.001329571 -0.000385920 0.000133116 13 1 -0.000867475 0.000159228 0.000010499 14 6 0.000743567 0.001423681 0.001075897 15 1 0.000181654 0.000287368 0.000089594 16 1 0.000059988 0.000041545 0.000306699 ------------------------------------------------------------------- Cartesian Forces: Max 0.010283111 RMS 0.002241613 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 = 0.000000535 at pt 68 Maximum DWI gradient std dev = 0.006578029 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 = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 5.05009 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446964 0.021721 0.317799 2 1 0 1.897128 -0.063424 1.291432 3 6 0 0.755272 -1.207196 -0.213049 4 1 0 1.225030 -2.106715 0.168963 5 1 0 0.810517 -1.236138 -1.295037 6 6 0 1.426501 1.186825 -0.294978 7 1 0 0.974617 1.311269 -1.259043 8 1 0 1.858880 2.067463 0.142181 9 6 0 -1.446963 0.022390 -0.317794 10 1 0 -1.897187 -0.062537 -1.291417 11 6 0 -1.425936 1.187482 0.294988 12 1 0 -1.857908 2.068326 -0.142158 13 1 0 -0.973977 1.311708 1.259046 14 6 0 -0.755838 -1.206855 0.213033 15 1 0 -0.811096 -1.235792 1.295020 16 1 0 -1.226007 -2.106151 -0.168996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 C 1.506809 2.208056 0.000000 4 H 2.145145 2.426250 1.084315 0.000000 5 H 2.142081 3.040691 1.083784 1.753003 0.000000 6 C 1.316580 2.073960 2.487689 3.332152 2.692639 7 H 2.091047 3.040679 2.735852 3.712752 2.552942 8 H 2.094177 2.421347 3.473836 4.222114 3.752126 9 C 2.962902 3.712131 2.524419 3.451024 2.763170 10 H 3.712145 4.589983 3.083613 4.007445 2.951104 11 C 3.100496 3.687875 3.278758 4.230276 3.661125 12 H 3.914375 4.549708 4.190798 5.199257 4.401035 13 H 2.900166 3.183596 3.391496 4.208269 4.024832 14 C 2.524422 3.083603 1.570031 2.176127 2.174534 15 H 2.763175 2.951091 2.174534 2.484416 3.055818 16 H 3.451026 4.007438 2.176127 2.474228 2.484415 6 7 8 9 10 6 C 0.000000 7 H 1.071964 0.000000 8 H 1.074050 1.821312 0.000000 9 C 3.100519 2.900208 3.914396 0.000000 10 H 3.687913 3.183654 4.549742 1.076038 0.000000 11 C 2.912809 2.862340 3.404076 1.316580 2.073960 12 H 3.404077 3.137478 3.727649 2.094177 2.421347 13 H 2.862320 3.183989 3.137456 2.091047 3.040679 14 C 3.278777 3.391523 4.190815 1.506809 2.208056 15 H 3.661148 4.024864 4.401058 2.142083 3.040688 16 H 4.230291 4.208290 5.199271 2.145145 2.426245 11 12 13 14 15 11 C 0.000000 12 H 1.074050 0.000000 13 H 1.071964 1.821312 0.000000 14 C 2.487689 3.473835 2.735852 0.000000 15 H 2.692647 3.752132 2.552956 1.083784 0.000000 16 H 3.332157 4.222118 3.712759 1.084315 1.753003 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): 4.6564510 3.3943829 2.2343055 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 227.1378809928 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000097 0.000000 Rot= 1.000000 0.000000 -0.000048 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) = -231.681767339 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 8.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-12 2.08D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-15 1.06D-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 0.002444928 -0.000502312 -0.000148742 2 1 0.000157795 -0.000238581 -0.000018458 3 6 -0.000621461 0.001367827 -0.001141380 4 1 -0.000057092 0.000041509 -0.000313269 5 1 -0.000181426 0.000282609 -0.000089197 6 6 0.008971485 -0.000744128 -0.000303722 7 1 0.000800011 0.000131121 -0.000012738 8 1 0.001118523 -0.000341364 -0.000076236 9 6 -0.002444908 -0.000500932 0.000148578 10 1 -0.000157845 -0.000238491 0.000018423 11 6 -0.008972265 -0.000739794 0.000303819 12 1 -0.001118726 -0.000340837 0.000076246 13 1 -0.000800015 0.000131509 0.000012762 14 6 0.000622303 0.001367786 0.001141415 15 1 0.000181582 0.000282576 0.000089199 16 1 0.000057110 0.000041502 0.000313300 ------------------------------------------------------------------- Cartesian Forces: Max 0.008972265 RMS 0.001971527 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 = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.006492540 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 = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 5.36837 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454683 0.019671 0.317414 2 1 0 1.902779 -0.072528 1.291425 3 6 0 0.753238 -1.202691 -0.216953 4 1 0 1.223157 -2.105822 0.156605 5 1 0 0.803286 -1.224961 -1.299413 6 6 0 1.454684 1.184527 -0.295963 7 1 0 1.004549 1.316040 -1.260175 8 1 0 1.901604 2.057737 0.141322 9 6 0 -1.454682 0.020344 -0.317409 10 1 0 -1.902840 -0.071638 -1.291412 11 6 0 -1.454122 1.185197 0.295974 12 1 0 -1.900639 2.058620 -0.141298 13 1 0 -1.003908 1.316493 1.260179 14 6 0 -0.753800 -1.202350 0.216937 15 1 0 -0.803860 -1.224617 1.299397 16 1 0 -1.224134 -2.105258 -0.156637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076098 0.000000 3 C 1.507230 2.207695 0.000000 4 H 2.144104 2.425693 1.084442 0.000000 5 H 2.141858 3.041287 1.083846 1.752767 0.000000 6 C 1.316481 2.073832 2.489394 3.329387 2.690143 7 H 2.090929 3.040658 2.737787 3.710013 2.549262 8 H 2.093911 2.420902 3.475270 4.218500 3.749417 9 C 2.977820 3.724181 2.526028 3.451970 2.759264 10 H 3.724194 4.599325 3.080340 4.000814 2.941656 11 C 3.133698 3.720428 3.292043 4.244768 3.667427 12 H 3.952963 4.589170 4.205347 5.214348 4.408441 13 H 2.935171 3.221675 3.408192 4.229650 4.034409 14 C 2.526031 3.080331 1.568256 2.174457 2.173557 15 H 2.759268 2.941644 2.173557 2.488231 3.055607 16 H 3.451971 4.000807 2.174457 2.467256 2.488230 6 7 8 9 10 6 C 0.000000 7 H 1.072204 0.000000 8 H 1.073988 1.821817 0.000000 9 C 3.133719 2.935209 3.952982 0.000000 10 H 3.720462 3.221729 4.589201 1.076098 0.000000 11 C 2.968424 2.912693 3.470755 1.316481 2.073831 12 H 3.470757 3.200535 3.812732 2.093911 2.420902 13 H 2.912674 3.222745 3.200513 2.090929 3.040658 14 C 3.292059 3.408217 4.205361 1.507230 2.207695 15 H 3.667447 4.034438 4.408460 2.141860 3.041284 16 H 4.244780 4.229669 5.214359 2.144104 2.425689 11 12 13 14 15 11 C 0.000000 12 H 1.073988 0.000000 13 H 1.072204 1.821816 0.000000 14 C 2.489393 3.475269 2.737787 0.000000 15 H 2.690150 3.749423 2.549274 1.083846 0.000000 16 H 3.329391 4.218504 3.710020 1.084441 1.752767 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): 4.6758240 3.3287746 2.2111755 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 226.6279865666 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000034 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) = -231.683094932 A.U. after 10 cycles NFock= 10 Conv=0.60D-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= 4.96D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.02D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-15 1.05D-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 0.002181866 -0.000476578 -0.000187108 2 1 0.000111901 -0.000214100 -0.000012497 3 6 -0.000547430 0.001290040 -0.001181247 4 1 -0.000054354 0.000043634 -0.000315961 5 1 -0.000180864 0.000275334 -0.000084859 6 6 0.007822143 -0.000726236 -0.000143443 7 1 0.000734258 0.000108579 -0.000011790 8 1 0.000943879 -0.000303533 -0.000033284 9 6 -0.002181881 -0.000475364 0.000186980 10 1 -0.000111950 -0.000214034 0.000012470 11 6 -0.007822825 -0.000722478 0.000143516 12 1 -0.000944054 -0.000303089 0.000033289 13 1 -0.000734263 0.000108932 0.000011810 14 6 0.000548190 0.001289978 0.001181279 15 1 0.000181011 0.000275290 0.000084860 16 1 0.000054373 0.000043625 0.000315986 ------------------------------------------------------------------- Cartesian Forces: Max 0.007822825 RMS 0.001731238 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 = 0.000000443 at pt 68 Maximum DWI gradient std dev = 0.006712788 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 5.68666 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462409 0.017458 0.316860 2 1 0 1.907230 -0.081862 1.291741 3 6 0 0.751154 -1.197876 -0.221486 4 1 0 1.221276 -2.104898 0.142621 5 1 0 0.795101 -1.212667 -1.304398 6 6 0 1.482653 1.182038 -0.296547 7 1 0 1.035723 1.320639 -1.261513 8 1 0 1.942756 2.047778 0.141779 9 6 0 -1.462409 0.018136 -0.316856 10 1 0 -1.907293 -0.080969 -1.291729 11 6 0 -1.482093 1.182722 0.296558 12 1 0 -1.941797 2.048680 -0.141755 13 1 0 -1.035083 1.321107 1.261518 14 6 0 -0.751714 -1.197534 0.221471 15 1 0 -0.795668 -1.212325 1.304382 16 1 0 -1.222252 -2.104334 -0.142653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076160 0.000000 3 C 1.507560 2.207227 0.000000 4 H 2.143105 2.425630 1.084563 0.000000 5 H 2.141725 3.042283 1.083904 1.752588 0.000000 6 C 1.316406 2.073732 2.490926 3.326429 2.687583 7 H 2.090838 3.040664 2.739626 3.706794 2.545070 8 H 2.093701 2.420545 3.476513 4.214884 3.746871 9 C 2.992684 3.735244 2.527378 3.452615 2.754354 10 H 3.735257 4.607049 3.075751 3.992692 2.929819 11 C 3.166757 3.751942 3.304997 4.259148 3.672406 12 H 3.990591 4.627000 4.218823 5.228586 4.413473 13 H 2.971422 3.259822 3.425671 4.252128 4.043948 14 C 2.527380 3.075742 1.566788 2.173065 2.172819 15 H 2.754357 2.929807 2.172819 2.492878 3.055533 16 H 3.452616 3.992685 2.173065 2.460124 2.492877 6 7 8 9 10 6 C 0.000000 7 H 1.072435 0.000000 8 H 1.073932 1.822270 0.000000 9 C 3.166776 2.971457 3.990607 0.000000 10 H 3.751974 3.259872 4.627028 1.076160 0.000000 11 C 3.023490 2.964120 3.535799 1.316406 2.073732 12 H 3.535801 3.263362 3.894887 2.093701 2.420545 13 H 2.964102 3.264035 3.263341 2.090839 3.040664 14 C 3.305011 3.425693 4.218835 1.507560 2.207228 15 H 3.672424 4.043974 4.413489 2.141726 3.042280 16 H 4.259159 4.252146 5.228595 2.143105 2.425627 11 12 13 14 15 11 C 0.000000 12 H 1.073932 0.000000 13 H 1.072435 1.822270 0.000000 14 C 2.490926 3.476513 2.739626 0.000000 15 H 2.687590 3.746876 2.545081 1.083904 0.000000 16 H 3.326433 4.214887 3.706801 1.084563 1.752588 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): 4.6966898 3.2651891 2.1886778 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 226.1378415634 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000059 0.000000 Rot= 1.000000 0.000000 -0.000020 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) = -231.684261443 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.38D-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= 1.75D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 1.96D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.03D-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 0.001898895 -0.000438437 -0.000216109 2 1 0.000069952 -0.000189991 -0.000009319 3 6 -0.000496432 0.001198469 -0.001193684 4 1 -0.000052137 0.000047333 -0.000313693 5 1 -0.000178053 0.000265031 -0.000076650 6 6 0.006815470 -0.000702910 -0.000028285 7 1 0.000672118 0.000089136 -0.000008900 8 1 0.000797724 -0.000271077 -0.000001491 9 6 -0.001898930 -0.000437393 0.000216006 10 1 -0.000069997 -0.000189945 0.000009297 11 6 -0.006816069 -0.000699654 0.000028339 12 1 -0.000797876 -0.000270703 0.000001493 13 1 -0.000672125 0.000089456 0.000008916 14 6 0.000497109 0.001198385 0.001193715 15 1 0.000178191 0.000264979 0.000076650 16 1 0.000052159 0.000047321 0.000313713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816069 RMS 0.001518243 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 = 0.000000392 at pt 68 Maximum DWI gradient std dev = 0.007282150 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 6.00495 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469978 0.015118 0.316136 2 1 0 1.910316 -0.091335 1.292370 3 6 0 0.748975 -1.192790 -0.226621 4 1 0 1.219398 -2.103903 0.127081 5 1 0 0.785979 -1.199315 -1.309929 6 6 0 1.510399 1.179359 -0.296783 7 1 0 1.068080 1.325057 -1.263069 8 1 0 1.982467 2.037586 0.143465 9 6 0 -1.469978 0.015799 -0.316132 10 1 0 -1.910382 -0.090440 -1.292359 11 6 0 -1.509842 1.180056 0.296794 12 1 0 -1.981514 2.038507 -0.143441 13 1 0 -1.067439 1.325540 1.263075 14 6 0 -0.749532 -1.192450 0.226606 15 1 0 -0.786539 -1.198976 1.309914 16 1 0 -1.220374 -2.103340 -0.127111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076226 0.000000 3 C 1.507804 2.206638 0.000000 4 H 2.142144 2.426046 1.084680 0.000000 5 H 2.141679 3.043635 1.083960 1.752464 0.000000 6 C 1.316344 2.073644 2.492344 3.323274 2.685022 7 H 2.090778 3.040690 2.741461 3.703131 2.540518 8 H 2.093523 2.420225 3.477614 4.211232 3.744525 9 C 3.007176 3.745016 2.528330 3.452871 2.748359 10 H 3.745028 4.612869 3.069715 3.983010 2.915523 11 C 3.199497 3.782206 3.317622 4.273399 3.676106 12 H 4.027172 4.663059 4.231285 5.242002 4.416243 13 H 3.008719 3.297790 3.443914 4.275651 4.053443 14 C 2.528331 3.069707 1.565547 2.171943 2.172275 15 H 2.748361 2.915511 2.172276 2.498354 3.055551 16 H 3.452872 3.983003 2.171943 2.452978 2.498354 6 7 8 9 10 6 C 0.000000 7 H 1.072653 0.000000 8 H 1.073881 1.822674 0.000000 9 C 3.199515 3.008751 4.027186 0.000000 10 H 3.782235 3.297836 4.663085 1.076226 0.000000 11 C 3.078017 3.016600 3.599318 1.316344 2.073644 12 H 3.599320 3.326049 3.974351 2.093523 2.420225 13 H 3.016583 3.307846 3.326028 2.090778 3.040690 14 C 3.317635 3.443934 4.231295 1.507804 2.206639 15 H 3.676122 4.053467 4.416257 2.141680 3.043633 16 H 4.273409 4.275667 5.242010 2.142144 2.426042 11 12 13 14 15 11 C 0.000000 12 H 1.073881 0.000000 13 H 1.072653 1.822674 0.000000 14 C 2.492344 3.477613 2.741461 0.000000 15 H 2.685027 3.744529 2.540528 1.083960 0.000000 16 H 3.323278 4.211235 3.703137 1.084679 1.752464 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): 4.7189242 3.2038325 2.1669027 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 225.6697969954 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000036 0.000000 Rot= 1.000000 0.000000 -0.000005 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) = -231.685286177 A.U. after 9 cycles NFock= 9 Conv=0.97D-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= 4.92D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 1.90D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-15 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001624382 -0.000390553 -0.000236562 2 1 0.000033902 -0.000166080 -0.000008730 3 6 -0.000455854 0.001099931 -0.001176268 4 1 -0.000050783 0.000052071 -0.000305634 5 1 -0.000172006 0.000251483 -0.000064946 6 6 0.005933503 -0.000677533 0.000048974 7 1 0.000613590 0.000071503 -0.000004551 8 1 0.000674812 -0.000242904 0.000020620 9 6 -0.001624424 -0.000389667 0.000236478 10 1 -0.000033942 -0.000166052 0.000008713 11 6 -0.005934032 -0.000674716 -0.000048933 12 1 -0.000674944 -0.000242588 -0.000020621 13 1 -0.000613599 0.000071792 0.000004563 14 6 0.000456453 0.001099830 0.001176299 15 1 0.000172134 0.000251427 0.000064947 16 1 0.000050807 0.000052057 0.000305650 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934032 RMS 0.001329762 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 = 0.000000344 at pt 69 Maximum DWI gradient std dev = 0.008268222 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 6.32324 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477290 0.012691 0.315246 2 1 0 1.911980 -0.100833 1.293288 3 6 0 0.746681 -1.187471 -0.232289 4 1 0 1.217513 -2.102794 0.110156 5 1 0 0.776012 -1.185017 -1.315900 6 6 0 1.537927 1.176483 -0.296739 7 1 0 1.101542 1.329245 -1.264858 8 1 0 2.020874 2.027162 0.146238 9 6 0 -1.477290 0.013377 -0.315242 10 1 0 -1.912048 -0.099936 -1.293278 11 6 0 -1.537372 1.177193 0.296751 12 1 0 -2.019926 2.028101 -0.146214 13 1 0 -1.100902 1.329744 1.264864 14 6 0 -0.747235 -1.187130 0.232274 15 1 0 -0.776565 -1.184681 1.315885 16 1 0 -1.218488 -2.102231 -0.110186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076294 0.000000 3 C 1.507969 2.205921 0.000000 4 H 2.141220 2.426918 1.084790 0.000000 5 H 2.141713 3.045282 1.084011 1.752391 0.000000 6 C 1.316288 2.073556 2.493692 3.319922 2.682515 7 H 2.090748 3.040730 2.743352 3.699054 2.535762 8 H 2.093356 2.419905 3.478608 4.207520 3.742409 9 C 3.021102 3.753340 2.528826 3.452695 2.741320 10 H 3.753351 4.616657 3.062233 3.971803 2.898893 11 C 3.231809 3.811098 3.329927 4.287484 3.678645 12 H 4.062676 4.697277 4.242808 5.254620 4.416964 13 H 3.046879 3.335388 3.462860 4.300083 4.062902 14 C 2.528827 3.062224 1.564482 2.171079 2.171895 15 H 2.741321 2.898881 2.171895 2.504607 3.055616 16 H 3.452696 3.971797 2.171079 2.445946 2.504607 6 7 8 9 10 6 C 0.000000 7 H 1.072857 0.000000 8 H 1.073834 1.823033 0.000000 9 C 3.231824 3.046908 4.062689 0.000000 10 H 3.811124 3.335430 4.697300 1.076294 0.000000 11 C 3.132043 3.070115 3.661449 1.316288 2.073556 12 H 3.661451 3.388706 4.051369 2.093356 2.419905 13 H 3.070099 3.354139 3.388687 2.090748 3.040730 14 C 3.329938 3.462878 4.242818 1.507970 2.205922 15 H 3.678658 4.062923 4.416976 2.141713 3.045280 16 H 4.287493 4.300097 5.254627 2.141220 2.426915 11 12 13 14 15 11 C 0.000000 12 H 1.073834 0.000000 13 H 1.072857 1.823033 0.000000 14 C 2.493692 3.478608 2.743352 0.000000 15 H 2.682520 3.742413 2.535771 1.084011 0.000000 16 H 3.319926 4.207523 3.699060 1.084789 1.752391 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): 4.7424569 3.1447415 2.1458765 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 225.2245191573 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000009 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) = -231.686185618 A.U. after 9 cycles NFock= 9 Conv=0.74D-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= 4.90D-02 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-05 7.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-10 3.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 1.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001374503 -0.000335110 -0.000248270 2 1 0.000005008 -0.000142416 -0.000010391 3 6 -0.000418317 0.000999227 -0.001128022 4 1 -0.000050278 0.000057183 -0.000291320 5 1 -0.000162264 0.000234675 -0.000050586 6 6 0.005159635 -0.000651966 0.000094280 7 1 0.000558055 0.000054966 0.000000842 8 1 0.000571130 -0.000218328 0.000034122 9 6 -0.001374543 -0.000334366 0.000248201 10 1 -0.000005041 -0.000142403 0.000010378 11 6 -0.005160105 -0.000649530 -0.000094249 12 1 -0.000571245 -0.000218060 -0.000034124 13 1 -0.000558066 0.000055226 -0.000000833 14 6 0.000418843 0.000999115 0.001128052 15 1 0.000162381 0.000234619 0.000050586 16 1 0.000050304 0.000057168 0.000291333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160105 RMS 0.001162794 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 = 0.000000300 at pt 69 Maximum DWI gradient std dev = 0.009718836 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 6.64153 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484300 0.010229 0.314204 2 1 0 1.912273 -0.110221 1.294455 3 6 0 0.744275 -1.181945 -0.238378 4 1 0 1.215590 -2.101520 0.092128 5 1 0 0.765370 -1.169938 -1.322164 6 6 0 1.565258 1.173395 -0.296501 7 1 0 1.136018 1.333119 -1.266896 8 1 0 2.058140 2.016505 0.149888 9 6 0 -1.484301 0.010919 -0.314201 10 1 0 -1.912343 -0.109324 -1.294447 11 6 0 -1.564705 1.174118 0.296513 12 1 0 -2.057198 2.017462 -0.149864 13 1 0 -1.135378 1.333635 1.266904 14 6 0 -0.744826 -1.181605 0.238363 15 1 0 -0.765916 -1.169606 1.322149 16 1 0 -1.216564 -2.100958 -0.092157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076365 0.000000 3 C 1.508066 2.205083 0.000000 4 H 2.140329 2.428216 1.084892 0.000000 5 H 2.141811 3.047143 1.084057 1.752360 0.000000 6 C 1.316233 2.073458 2.494998 3.316379 2.680115 7 H 2.090745 3.040777 2.745334 3.694594 2.530955 8 H 2.093188 2.419561 3.479522 4.203732 3.740537 9 C 3.034384 3.760208 2.528878 3.452088 2.733392 10 H 3.760218 4.618453 3.053427 3.959217 2.880247 11 C 3.263646 3.838593 3.341935 4.301351 3.680213 12 H 4.097140 4.729672 4.253504 5.266471 4.415960 13 H 3.085734 3.372485 3.482400 4.325210 4.072345 14 C 2.528878 3.053419 1.563555 2.170451 2.171652 15 H 2.733393 2.880236 2.171652 2.511529 3.055688 16 H 3.452088 3.959211 2.170451 2.439126 2.511529 6 7 8 9 10 6 C 0.000000 7 H 1.073045 0.000000 8 H 1.073793 1.823350 0.000000 9 C 3.263660 3.085760 4.097151 0.000000 10 H 3.838617 3.372523 4.729693 1.076365 0.000000 11 C 3.185645 3.124650 3.722382 1.316233 2.073458 12 H 3.722384 3.451481 4.126241 2.093188 2.419561 13 H 3.124636 3.402850 3.451463 2.090745 3.040777 14 C 3.341945 3.482416 4.253512 1.508066 2.205083 15 H 3.680224 4.072363 4.415970 2.141812 3.047142 16 H 4.301358 4.325222 5.266478 2.140330 2.428213 11 12 13 14 15 11 C 0.000000 12 H 1.073793 0.000000 13 H 1.073045 1.823350 0.000000 14 C 2.494998 3.479522 2.745334 0.000000 15 H 2.680119 3.740540 2.530962 1.084057 0.000000 16 H 3.316382 4.203735 3.694600 1.084892 1.752360 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): 4.7672752 3.0878057 2.1255647 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 224.8011384286 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 0.000008 0.000000 Rot= 1.000000 0.000000 0.000023 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=4723849. 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) = -231.686973537 A.U. after 9 cycles NFock= 9 Conv=0.59D-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=4700076. 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= 4.88D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 9.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 7.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-10 2.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 1.77D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-15 9.18D-09. 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 0.001156744 -0.000274035 -0.000251080 2 1 -0.000016247 -0.000119134 -0.000013693 3 6 -0.000379578 0.000899369 -0.001050202 4 1 -0.000050239 0.000061907 -0.000270772 5 1 -0.000148820 0.000214834 -0.000034839 6 6 0.004478598 -0.000626918 0.000112918 7 1 0.000504748 0.000039217 0.000006714 8 1 0.000483464 -0.000196743 0.000040116 9 6 -0.001156776 -0.000273411 0.000251022 10 1 0.000016221 -0.000119131 0.000013683 11 6 -0.004479020 -0.000624814 -0.000112895 12 1 -0.000483565 -0.000196515 -0.000040118 13 1 -0.000504762 0.000039450 -0.000006708 14 6 0.000380040 0.000899254 0.001050232 15 1 0.000148925 0.000214780 0.000034839 16 1 0.000050267 0.000061890 0.000270783 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479020 RMS 0.001014283 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 = 0.000000263 at pt 69 Maximum DWI gradient std dev = 0.011624612 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 = 0.31831 NET REACTION COORDINATE UP TO THIS POINT = 6.95984 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491016 0.007788 0.313035 2 1 0 1.911335 -0.119345 1.295830 3 6 0 0.741781 -1.176236 -0.244742 4 1 0 1.213588 -2.100033 0.073369 5 1 0 0.754289 -1.154286 -1.328545 6 6 0 1.592439 1.170070 -0.296173 7 1 0 1.171409 1.336567 -1.269213 8 1 0 2.094471 2.005611 0.154146 9 6 0 -1.491017 0.008481 -0.313033 10 1 0 -1.911408 -0.118448 -1.295823 11 6 0 -1.591888 1.170806 0.296185 12 1 0 -2.093535 2.006585 -0.154122 13 1 0 -1.170769 1.337099 1.269221 14 6 0 -0.742330 -1.175897 0.244727 15 1 0 -0.754827 -1.153958 1.328531 16 1 0 -1.214562 -2.099472 -0.073398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076437 0.000000 3 C 1.508105 2.204140 0.000000 4 H 2.139467 2.429895 1.084987 0.000000 5 H 2.141955 3.049131 1.084098 1.752357 0.000000 6 C 1.316176 2.073345 2.496281 3.312653 2.677857 7 H 2.090768 3.040825 2.747417 3.689787 2.526234 8 H 2.093012 2.419178 3.480378 4.199857 3.738905 9 C 3.047045 3.765738 2.528559 3.451091 2.724830 10 H 3.765747 4.618444 3.043534 3.945499 2.860065 11 C 3.295026 3.864758 3.353688 4.314943 3.681080 12 H 4.130669 4.760349 4.263517 5.277606 4.413670 13 H 3.125133 3.409003 3.502397 4.350758 4.081818 14 C 2.528559 3.043527 1.562743 2.170024 2.171525 15 H 2.724830 2.860055 2.171525 2.518957 3.055730 16 H 3.451091 3.945493 2.170024 2.432581 2.518958 6 7 8 9 10 6 C 0.000000 7 H 1.073217 0.000000 8 H 1.073756 1.823627 0.000000 9 C 3.295038 3.125157 4.130679 0.000000 10 H 3.864780 3.409037 4.760368 1.076437 0.000000 11 C 3.238955 3.180213 3.782370 1.316176 2.073345 12 H 3.782372 3.514571 4.199336 2.093012 2.419178 13 H 3.180200 3.453903 3.514555 2.090768 3.040825 14 C 3.353697 3.502411 4.263524 1.508105 2.204141 15 H 3.681091 4.081834 4.413679 2.141955 3.049130 16 H 4.314950 4.350769 5.277612 2.139467 2.429892 11 12 13 14 15 11 C 0.000000 12 H 1.073756 0.000000 13 H 1.073217 1.823627 0.000000 14 C 2.496280 3.480378 2.747417 0.000000 15 H 2.677861 3.738908 2.526240 1.084098 0.000000 16 H 3.312656 4.199859 3.689792 1.084987 1.752357 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): 4.7934197 3.0327940 2.1058784 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 224.3974125338 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000036 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=4723739. 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) = -231.687661268 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=4699936. 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= 4.86D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 9.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-08 3.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-10 2.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 1.71D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-15 9.24D-09. 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 0.000972367 -0.000209052 -0.000245335 2 1 -0.000030287 -0.000096376 -0.000017773 3 6 -0.000337468 0.000802142 -0.000946713 4 1 -0.000050080 0.000065422 -0.000244578 5 1 -0.000132129 0.000192436 -0.000019218 6 6 0.003876526 -0.000602497 0.000109858 7 1 0.000453234 0.000024144 0.000012337 8 1 0.000408964 -0.000177495 0.000039941 9 6 -0.000972385 -0.000208528 0.000245288 10 1 0.000030267 -0.000096381 0.000017766 11 6 -0.003876909 -0.000600685 -0.000109842 12 1 -0.000409054 -0.000177302 -0.000039944 13 1 -0.000453250 0.000024351 -0.000012333 14 6 0.000337871 0.000802032 0.000946740 15 1 0.000132221 0.000192386 0.000019218 16 1 0.000050110 0.000065404 0.000244587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003876909 RMS 0.000881390 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.013931567 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 = 0.31831 NET REACTION COORDINATE UP TO THIS POINT = 7.27815 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497475 0.005435 0.311778 2 1 0 1.909350 -0.128026 1.297384 3 6 0 0.739243 -1.170364 -0.251204 4 1 0 1.211468 -2.098286 0.054326 5 1 0 0.743059 -1.138304 -1.334855 6 6 0 1.619537 1.166477 -0.295880 7 1 0 1.207629 1.339438 -1.271863 8 1 0 2.130090 1.994476 0.158691 9 6 0 -1.497477 0.006131 -0.311776 10 1 0 -1.909425 -0.127129 -1.297378 11 6 0 -1.618989 1.167226 0.295893 12 1 0 -2.129159 1.995466 -0.158667 13 1 0 -1.206990 1.339987 1.271872 14 6 0 -0.739788 -1.170026 0.251189 15 1 0 -0.743589 -1.137980 1.334841 16 1 0 -1.212442 -2.097726 -0.054354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076509 0.000000 3 C 1.508101 2.203121 0.000000 4 H 2.138626 2.431904 1.085074 0.000000 5 H 2.142121 3.051160 1.084131 1.752369 0.000000 6 C 1.316118 2.073215 2.497546 3.308752 2.675761 7 H 2.090812 3.040870 2.749588 3.684663 2.521706 8 H 2.092826 2.418751 3.481189 4.195885 3.737491 9 C 3.059176 3.770128 2.527988 3.449781 2.715957 10 H 3.770136 4.616907 3.032863 3.930971 2.838934 11 C 3.326012 3.889709 3.365248 4.328211 3.681586 12 H 4.163414 4.789453 4.273028 5.288097 4.410620 13 H 3.164955 3.444893 3.522704 4.376423 4.091411 14 C 2.527988 3.032856 1.562028 2.169752 2.171492 15 H 2.715957 2.838925 2.171492 2.526688 3.055715 16 H 3.449781 3.930966 2.169752 2.426345 2.526688 6 7 8 9 10 6 C 0.000000 7 H 1.073371 0.000000 8 H 1.073723 1.823868 0.000000 9 C 3.326023 3.164976 4.163423 0.000000 10 H 3.889728 3.444923 4.789470 1.076509 0.000000 11 C 3.292149 3.236863 3.841712 1.316118 2.073214 12 H 3.841714 3.578230 4.271055 2.092826 2.418751 13 H 3.236851 3.507274 3.578216 2.090812 3.040870 14 C 3.365255 3.522716 4.273034 1.508101 2.203122 15 H 3.681594 4.091425 4.410628 2.142121 3.051158 16 H 4.328216 4.376433 5.288101 2.138627 2.431901 11 12 13 14 15 11 C 0.000000 12 H 1.073723 0.000000 13 H 1.073371 1.823868 0.000000 14 C 2.497546 3.481189 2.749588 0.000000 15 H 2.675764 3.737494 2.521711 1.084131 0.000000 16 H 3.308755 4.195888 3.684667 1.085074 1.752369 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): 4.8209713 2.9793989 2.0866915 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 224.0100827838 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 0.000048 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=4723623. 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) = -231.688258186 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=4699776. 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 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-08 3.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-10 2.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.64D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818113 -0.000141722 -0.000231901 2 1 -0.000038293 -0.000074259 -0.000021766 3 6 -0.000291592 0.000708512 -0.000823814 4 1 -0.000049152 0.000067013 -0.000213904 5 1 -0.000113044 0.000168225 -0.000005222 6 6 0.003341170 -0.000578678 0.000089947 7 1 0.000403476 0.000009703 0.000017039 8 1 0.000345172 -0.000159880 0.000035150 9 6 -0.000818114 -0.000141281 0.000231863 10 1 0.000038280 -0.000074268 0.000021762 11 6 -0.003341520 -0.000577122 -0.000089936 12 1 -0.000345252 -0.000159717 -0.000035153 13 1 -0.000403496 0.000009887 -0.000017038 14 6 0.000291943 0.000708412 0.000823839 15 1 0.000113124 0.000168182 0.000005221 16 1 0.000049183 0.000066994 0.000213912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341520 RMS 0.000761737 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 = 0.000000207 at pt 70 Maximum DWI gradient std dev = 0.016566567 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 = 0.31832 NET REACTION COORDINATE UP TO THIS POINT = 7.59647 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503725 0.003246 0.310483 2 1 0 1.906485 -0.136043 1.299121 3 6 0 0.736716 -1.164347 -0.257573 4 1 0 1.209207 -2.096239 0.035496 5 1 0 0.732004 -1.122259 -1.340904 6 6 0 1.646634 1.162574 -0.295771 7 1 0 1.244636 1.341539 -1.274951 8 1 0 2.165210 1.983104 0.163168 9 6 0 -1.503727 0.003945 -0.310481 10 1 0 -1.906562 -0.135148 -1.299116 11 6 0 -1.646088 1.163335 0.295784 12 1 0 -2.164285 1.984111 -0.163144 13 1 0 -1.243998 1.342105 1.274961 14 6 0 -0.737258 -1.164010 0.257559 15 1 0 -0.732526 -1.121939 1.340890 16 1 0 -1.210180 -2.095679 -0.035524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076579 0.000000 3 C 1.508066 2.202059 0.000000 4 H 2.137801 2.434196 1.085154 0.000000 5 H 2.142287 3.053155 1.084158 1.752381 0.000000 6 C 1.316058 2.073068 2.498794 3.304684 2.673819 7 H 2.090875 3.040911 2.751819 3.679245 2.517428 8 H 2.092631 2.418287 3.481963 4.191810 3.736253 9 C 3.070890 3.773588 2.527309 3.448258 2.707138 10 H 3.773595 4.614127 3.021752 3.916004 2.817475 11 C 3.356687 3.913547 3.376694 4.341115 3.682120 12 H 4.195527 4.817099 4.282232 5.298034 4.407396 13 H 3.205112 3.480094 3.543190 4.401897 4.101271 14 C 2.527309 3.021746 1.561397 2.169583 2.171533 15 H 2.707138 2.817467 2.171533 2.534490 3.055629 16 H 3.448258 3.915999 2.169583 2.420429 2.534490 6 7 8 9 10 6 C 0.000000 7 H 1.073510 0.000000 8 H 1.073693 1.824074 0.000000 9 C 3.356696 3.205131 4.195535 0.000000 10 H 3.913564 3.480121 4.817114 1.076579 0.000000 11 C 3.345438 3.294731 3.900718 1.316058 2.073068 12 H 3.900720 3.642768 4.341774 2.092631 2.418287 13 H 3.294721 3.563054 3.642755 2.090875 3.040911 14 C 3.376701 3.543201 4.282238 1.508066 2.202059 15 H 3.682127 4.101283 4.407403 2.142287 3.053154 16 H 4.341120 4.401906 5.298038 2.137801 2.434193 11 12 13 14 15 11 C 0.000000 12 H 1.073693 0.000000 13 H 1.073510 1.824074 0.000000 14 C 2.498794 3.481963 2.751819 0.000000 15 H 2.673822 3.736255 2.517432 1.084159 0.000000 16 H 3.304687 4.191812 3.679249 1.085154 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): 4.8500325 2.9272930 2.0678662 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 223.6354455258 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 0.000033 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=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) = -231.688772316 A.U. after 9 cycles NFock= 9 Conv=0.59D-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= 4.82D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-08 3.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-10 2.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 1.58D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-15 9.16D-09. 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 0.000688061 -0.000073393 -0.000212204 2 1 -0.000041979 -0.000052856 -0.000025055 3 6 -0.000243002 0.000618977 -0.000689435 4 1 -0.000046903 0.000066188 -0.000180378 5 1 -0.000092718 0.000143137 0.000005910 6 6 0.002862256 -0.000555582 0.000058005 7 1 0.000355859 -0.000004157 0.000020449 8 1 0.000290024 -0.000143237 0.000027398 9 6 -0.000688041 -0.000073020 0.000212174 10 1 0.000041973 -0.000052867 0.000025054 11 6 -0.002862579 -0.000554255 -0.000057998 12 1 -0.000290094 -0.000143100 -0.000027400 13 1 -0.000355882 -0.000003996 -0.000020450 14 6 0.000243306 0.000618892 0.000689457 15 1 0.000092786 0.000143101 -0.000005911 16 1 0.000046933 0.000066170 0.000180384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862579 RMS 0.000653578 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 = 0.000000190 at pt 70 Maximum DWI gradient std dev = 0.019487108 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 = 0.31831 NET REACTION COORDINATE UP TO THIS POINT = 7.91478 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509794 0.001314 0.309215 2 1 0 1.902823 -0.143120 1.301099 3 6 0 0.734270 -1.158212 -0.263649 4 1 0 1.206807 -2.093859 0.017406 5 1 0 0.721470 -1.106437 -1.346516 6 6 0 1.673812 1.158309 -0.296020 7 1 0 1.282452 1.342617 -1.278649 8 1 0 2.199998 1.971521 0.167197 9 6 0 -1.509797 0.002016 -0.309213 10 1 0 -1.902901 -0.142225 -1.301096 11 6 0 -1.673269 1.159084 0.296033 12 1 0 -2.199079 1.972545 -0.167173 13 1 0 -1.281815 1.343200 1.278660 14 6 0 -0.734810 -1.157876 0.263635 15 1 0 -0.721985 -1.106122 1.346503 16 1 0 -1.207779 -2.093301 -0.017433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076646 0.000000 3 C 1.508015 2.200992 0.000000 4 H 2.136985 2.436738 1.085227 0.000000 5 H 2.142431 3.055069 1.084180 1.752381 0.000000 6 C 1.315998 2.072910 2.500011 3.300444 2.671998 7 H 2.090954 3.040950 2.754065 3.673533 2.513398 8 H 2.092431 2.417799 3.482702 4.187623 3.735130 9 C 3.082269 3.776261 2.526666 3.446637 2.698743 10 H 3.776267 4.610310 3.010515 3.900975 2.796264 11 C 3.387107 3.936283 3.388119 4.353632 3.683113 12 H 4.227107 4.843290 4.291327 5.307520 4.404609 13 H 3.245545 3.514480 3.563759 4.426893 4.111620 14 C 2.526666 3.010510 1.560841 2.169463 2.171631 15 H 2.698743 2.796257 2.171631 2.542118 3.055472 16 H 3.446638 3.900971 2.169463 2.414838 2.542118 6 7 8 9 10 6 C 0.000000 7 H 1.073634 0.000000 8 H 1.073665 1.824248 0.000000 9 C 3.387115 3.245561 4.227114 0.000000 10 H 3.936298 3.514503 4.843303 1.076646 0.000000 11 C 3.399041 3.354041 3.959653 1.315998 2.072910 12 H 3.959654 3.708536 4.411766 2.092431 2.417799 13 H 3.354032 3.621504 3.708525 2.090955 3.040950 14 C 3.388124 3.563769 4.291331 1.508015 2.200992 15 H 3.683120 4.111631 4.404615 2.142432 3.055068 16 H 4.353636 4.426900 5.307524 2.136985 2.436736 11 12 13 14 15 11 C 0.000000 12 H 1.073665 0.000000 13 H 1.073634 1.824248 0.000000 14 C 2.500011 3.482702 2.754064 0.000000 15 H 2.672000 3.735132 2.513402 1.084180 0.000000 16 H 3.300446 4.187624 3.673537 1.085227 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): 4.8807016 2.8761926 2.0492841 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 223.2700575723 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000072 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) = -231.689210952 A.U. after 9 cycles NFock= 9 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=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= 4.80D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 2.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 1.51D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575550 -0.000005088 -0.000188191 2 1 -0.000043270 -0.000032158 -0.000027555 3 6 -0.000193722 0.000533808 -0.000552198 4 1 -0.000042988 0.000062740 -0.000145869 5 1 -0.000072434 0.000118157 0.000013374 6 6 0.002431808 -0.000533729 0.000018856 7 1 0.000311094 -0.000017533 0.000022698 8 1 0.000241942 -0.000126979 0.000018328 9 6 -0.000575510 -0.000004774 0.000188169 10 1 0.000043271 -0.000032170 0.000027556 11 6 -0.002432107 -0.000532606 -0.000018853 12 1 -0.000242005 -0.000126865 -0.000018330 13 1 -0.000311120 -0.000017394 -0.000022702 14 6 0.000193983 0.000533740 0.000552217 15 1 0.000072490 0.000118129 -0.000013375 16 1 0.000043017 0.000062723 0.000145874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432107 RMS 0.000555872 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 = 0.000000177 at pt 70 Maximum DWI gradient std dev = 0.022751832 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 8.23309 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515664 -0.000247 0.308051 2 1 0 1.898293 -0.148892 1.303444 3 6 0 0.731982 -1.151995 -0.269231 4 1 0 1.204308 -2.091127 0.000603 5 1 0 0.711812 -1.091148 -1.351531 6 6 0 1.701136 1.153624 -0.296830 7 1 0 1.321178 1.342340 -1.283213 8 1 0 2.234531 1.959785 0.170387 9 6 0 -1.515667 0.000459 -0.308049 10 1 0 -1.898372 -0.147999 -1.303441 11 6 0 -1.700596 1.154411 0.296842 12 1 0 -2.233617 1.960825 -0.170364 13 1 0 -1.320543 1.342941 1.283224 14 6 0 -0.732518 -1.151660 0.269217 15 1 0 -0.712320 -1.090837 1.351518 16 1 0 -1.205279 -2.090569 -0.000629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076712 0.000000 3 C 1.507958 2.199956 0.000000 4 H 2.136175 2.439526 1.085297 0.000000 5 H 2.142535 3.056874 1.084196 1.752362 0.000000 6 C 1.315940 2.072751 2.501181 3.296015 2.670236 7 H 2.091048 3.040991 2.756269 3.667497 2.509554 8 H 2.092235 2.417311 3.483403 4.183309 3.734046 9 C 3.093306 3.778139 2.526179 3.445034 2.691119 10 H 3.778145 4.605488 2.999394 3.886245 2.775772 11 C 3.417263 3.957758 3.399616 4.365746 3.685022 12 H 4.258144 4.867823 4.300489 5.316660 4.402869 13 H 3.286212 3.547800 3.584367 4.451158 4.122766 14 C 2.526179 2.999389 1.560349 2.169342 2.171768 15 H 2.691119 2.775766 2.171768 2.549317 3.055262 16 H 3.445034 3.886242 2.169342 2.409587 2.549317 6 7 8 9 10 6 C 0.000000 7 H 1.073747 0.000000 8 H 1.073637 1.824392 0.000000 9 C 3.417270 3.286225 4.258150 0.000000 10 H 3.957771 3.547820 4.867835 1.076712 0.000000 11 C 3.453148 3.415115 4.018687 1.315940 2.072751 12 H 4.018688 3.775914 4.481123 2.092235 2.417311 13 H 3.415107 3.683109 3.775904 2.091048 3.040991 14 C 3.399620 3.584375 4.300493 1.507958 2.199956 15 H 3.685028 4.122775 4.402874 2.142535 3.056873 16 H 4.365750 4.451165 5.316663 2.136176 2.439524 11 12 13 14 15 11 C 0.000000 12 H 1.073637 0.000000 13 H 1.073747 1.824392 0.000000 14 C 2.501180 3.483403 2.756269 0.000000 15 H 2.670238 3.734048 2.509557 1.084196 0.000000 16 H 3.296017 4.183310 3.667500 1.085297 1.752362 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): 4.9130394 2.8259179 2.0308762 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 222.9114515785 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 0.000010 0.000000 Rot= 1.000000 0.000000 0.000086 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) = -231.689581203 A.U. after 9 cycles NFock= 9 Conv=0.82D-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= 4.78D-02 4.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 8.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474999 0.000062616 -0.000162307 2 1 -0.000043938 -0.000012080 -0.000029865 3 6 -0.000146321 0.000453299 -0.000420192 4 1 -0.000037330 0.000056729 -0.000112202 5 1 -0.000053420 0.000094195 0.000016865 6 6 0.002044301 -0.000514095 -0.000022813 7 1 0.000270089 -0.000030633 0.000024677 8 1 0.000199888 -0.000110690 0.000009419 9 6 -0.000474936 0.000062878 0.000162291 10 1 0.000043946 -0.000012093 0.000029869 11 6 -0.002044580 -0.000513155 0.000022814 12 1 -0.000199942 -0.000110596 -0.000009422 13 1 -0.000270119 -0.000030512 -0.000024683 14 6 0.000146542 0.000453249 0.000420208 15 1 0.000053464 0.000094175 -0.000016866 16 1 0.000037356 0.000056714 0.000112206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044580 RMS 0.000468259 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 = 0.000000176 at pt 37 Maximum DWI gradient std dev = 0.026642818 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 = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 8.55136 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521242 -0.001292 0.307076 2 1 0 1.892625 -0.152886 1.306347 3 6 0 0.729931 -1.145758 -0.274119 4 1 0 1.201794 -2.088030 -0.014342 5 1 0 0.703390 -1.076743 -1.355806 6 6 0 1.728633 1.148451 -0.298429 7 1 0 1.361000 1.340288 -1.288987 8 1 0 2.268757 1.947998 0.172345 9 6 0 -1.521245 -0.000583 -0.307075 10 1 0 -1.892705 -0.151995 -1.306345 11 6 0 -1.728095 1.149251 0.298442 12 1 0 -2.267849 1.949055 -0.172321 13 1 0 -1.360367 1.340908 1.288999 14 6 0 -0.730464 -1.145423 0.274105 15 1 0 -0.703891 -1.076435 1.355793 16 1 0 -1.202764 -2.087474 0.014316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076777 0.000000 3 C 1.507900 2.198983 0.000000 4 H 2.135377 2.442591 1.085365 0.000000 5 H 2.142581 3.058570 1.084211 1.752322 0.000000 6 C 1.315887 2.072602 2.502277 3.291364 2.668456 7 H 2.091156 3.041045 2.758374 3.661070 2.505785 8 H 2.092048 2.416848 3.484055 4.178850 3.732918 9 C 3.103855 3.779000 2.525926 3.443555 2.684578 10 H 3.779005 4.599445 2.988524 3.872135 2.756323 11 C 3.447031 3.977569 3.411273 4.377451 3.688321 12 H 4.288460 4.890211 4.309862 5.325545 4.402766 13 H 3.327063 3.579621 3.605023 4.474482 4.135109 14 C 2.525926 2.988520 1.559905 2.169178 2.171926 15 H 2.684578 2.756318 2.171926 2.555823 3.055030 16 H 3.443555 3.872132 2.169178 2.404729 2.555823 6 7 8 9 10 6 C 0.000000 7 H 1.073853 0.000000 8 H 1.073609 1.824506 0.000000 9 C 3.447037 3.327074 4.288465 0.000000 10 H 3.977580 3.579637 4.890221 1.076777 0.000000 11 C 3.507880 3.478352 4.077833 1.315887 2.072602 12 H 4.077834 3.845267 4.549679 2.092048 2.416848 13 H 3.478346 3.748580 3.845259 2.091156 3.041045 14 C 3.411277 3.605030 4.309865 1.507900 2.198983 15 H 3.688325 4.135116 4.402770 2.142581 3.058569 16 H 4.377454 4.474487 5.325548 2.135377 2.442590 11 12 13 14 15 11 C 0.000000 12 H 1.073609 0.000000 13 H 1.073853 1.824506 0.000000 14 C 2.502277 3.484055 2.758374 0.000000 15 H 2.668457 3.732919 2.505787 1.084211 0.000000 16 H 3.291366 4.178852 3.661073 1.085365 1.752322 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): 4.9470286 2.7764470 2.0126499 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 222.5587626960 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000104 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) = -231.689890381 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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=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= 4.75D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 8.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 1.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383428 0.000129578 -0.000137174 2 1 -0.000045332 0.000007586 -0.000033495 3 6 -0.000103271 0.000377927 -0.000300006 4 1 -0.000030146 0.000048458 -0.000080933 5 1 -0.000036660 0.000071986 0.000016601 6 6 0.001696577 -0.000498199 -0.000062666 7 1 0.000233786 -0.000043789 0.000028171 8 1 0.000163392 -0.000094097 0.000001844 9 6 -0.000383342 0.000129794 0.000137163 10 1 0.000045347 0.000007572 0.000033500 11 6 -0.001696839 -0.000497423 0.000062665 12 1 -0.000163438 -0.000094020 -0.000001846 13 1 -0.000233820 -0.000043686 -0.000028179 14 6 0.000103455 0.000377894 0.000300020 15 1 0.000036694 0.000071972 -0.000016602 16 1 0.000030169 0.000048447 0.000080936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696839 RMS 0.000391017 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 = 0.000000185 at pt 41 Maximum DWI gradient std dev = 0.031941338 at pt 144 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 = 0.31823 NET REACTION COORDINATE UP TO THIS POINT = 8.86960 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526352 -0.001647 0.306384 2 1 0 1.885343 -0.154506 1.310052 3 6 0 0.728200 -1.139592 -0.278110 4 1 0 1.199399 -2.084574 -0.026819 5 1 0 0.696564 -1.063633 -1.359210 6 6 0 1.756260 1.142722 -0.301068 7 1 0 1.402148 1.335951 -1.296381 8 1 0 2.302458 1.936324 0.172680 9 6 0 -1.526354 -0.000936 -0.306383 10 1 0 -1.885422 -0.153618 -1.310051 11 6 0 -1.755726 1.143534 0.301081 12 1 0 -2.301556 1.937396 -0.172657 13 1 0 -1.401520 1.336589 1.296394 14 6 0 -0.728731 -1.139258 0.278097 15 1 0 -0.697059 -1.063327 1.359197 16 1 0 -1.200367 -2.084019 0.026794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076843 0.000000 3 C 1.507846 2.198098 0.000000 4 H 2.134598 2.445998 1.085434 0.000000 5 H 2.142560 3.060174 1.084227 1.752264 0.000000 6 C 1.315840 2.072480 2.503276 3.286449 2.666575 7 H 2.091280 3.041124 2.760326 3.654161 2.501960 8 H 2.091877 2.416438 3.484647 4.174226 3.731665 9 C 3.113599 3.778376 2.525936 3.442301 2.679391 10 H 3.778380 4.591689 2.977930 3.858937 2.738101 11 C 3.476133 3.995037 3.423160 4.388732 3.693492 12 H 4.317667 4.909645 4.319538 5.334248 4.404862 13 H 3.368001 3.609297 3.625776 4.496669 4.149128 14 C 2.525937 2.977927 1.559492 2.168936 2.172086 15 H 2.679391 2.738096 2.172086 2.561356 3.054820 16 H 3.442301 3.858935 2.168936 2.400366 2.561356 6 7 8 9 10 6 C 0.000000 7 H 1.073956 0.000000 8 H 1.073580 1.824595 0.000000 9 C 3.476138 3.368010 4.317671 0.000000 10 H 3.995045 3.609310 4.909653 1.076843 0.000000 11 C 3.563233 3.544162 4.136891 1.315840 2.072480 12 H 4.136892 3.916877 4.616948 2.091877 2.416438 13 H 3.544157 3.818775 3.916870 2.091280 3.041124 14 C 3.423163 3.625781 4.319540 1.507846 2.198098 15 H 3.693496 4.149134 4.404865 2.142560 3.060174 16 H 4.388735 4.496674 5.334250 2.134598 2.445997 11 12 13 14 15 11 C 0.000000 12 H 1.073580 0.000000 13 H 1.073956 1.824595 0.000000 14 C 2.503276 3.484647 2.760326 0.000000 15 H 2.666576 3.731666 2.501961 1.084227 0.000000 16 H 3.286450 4.174227 3.654163 1.085434 1.752264 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): 4.9825245 2.7279573 1.9947062 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 222.2131573515 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000043 0.000000 Rot= 1.000000 0.000000 0.000126 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) = -231.690146269 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=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= 4.72D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 7.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 1.31D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-15 8.47D-09. 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 0.000301120 0.000195821 -0.000115179 2 1 -0.000048266 0.000027120 -0.000040950 3 6 -0.000066531 0.000308468 -0.000196115 4 1 -0.000021965 0.000038504 -0.000053226 5 1 -0.000022770 0.000052090 0.000013340 6 6 0.001387511 -0.000487826 -0.000097104 7 1 0.000203053 -0.000057470 0.000035987 8 1 0.000132418 -0.000077158 -0.000003732 9 6 -0.000301010 0.000195995 0.000115174 10 1 0.000048288 0.000027104 0.000040958 11 6 -0.001387760 -0.000487196 0.000097100 12 1 -0.000132456 -0.000077095 0.000003730 13 1 -0.000203091 -0.000057381 -0.000035996 14 6 0.000066681 0.000308449 0.000196126 15 1 0.000022795 0.000052082 -0.000013341 16 1 0.000021983 0.000038495 0.000053229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387760 RMS 0.000325016 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 = 0.000000174 at pt 47 Maximum DWI gradient std dev = 0.040386072 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 = 0.31817 NET REACTION COORDINATE UP TO THIS POINT = 9.18776 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530736 -0.001111 0.306056 2 1 0 1.875832 -0.153066 1.314798 3 6 0 0.726872 -1.133632 -0.281007 4 1 0 1.197297 -2.080781 -0.036193 5 1 0 0.691687 -1.052301 -1.361627 6 6 0 1.783874 1.136380 -0.304985 7 1 0 1.444811 1.328771 -1.305800 8 1 0 2.335240 1.924991 0.171039 9 6 0 -1.530738 -0.000398 -0.306055 10 1 0 -1.875908 -0.152181 -1.314798 11 6 0 -1.783343 1.137206 0.304998 12 1 0 -2.334344 1.926078 -0.171016 13 1 0 -1.444187 1.329429 1.305813 14 6 0 -0.727399 -1.133298 0.280994 15 1 0 -0.692176 -1.051997 1.361614 16 1 0 -1.198263 -2.080226 0.036168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076914 0.000000 3 C 1.507794 2.197320 0.000000 4 H 2.133856 2.449832 1.085507 0.000000 5 H 2.142468 3.061711 1.084247 1.752195 0.000000 6 C 1.315803 2.072396 2.504153 3.281227 2.664524 7 H 2.091423 3.041242 2.762076 3.646671 2.497963 8 H 2.091728 2.416104 3.485163 4.169420 3.730227 9 C 3.122067 3.775605 2.526193 3.441365 2.675800 10 H 3.775608 4.581520 2.967563 3.846936 2.721204 11 C 3.504125 4.009247 3.435300 4.399553 3.700993 12 H 4.345169 4.925044 4.329545 5.342806 4.409666 13 H 3.408815 3.635986 3.646665 4.517516 4.165313 14 C 2.526193 2.967561 1.559087 2.168591 2.172227 15 H 2.675800 2.721201 2.172227 2.565613 3.054688 16 H 3.441365 3.846934 2.168591 2.396652 2.565613 6 7 8 9 10 6 C 0.000000 7 H 1.074061 0.000000 8 H 1.073550 1.824663 0.000000 9 C 3.504129 3.408823 4.345173 0.000000 10 H 4.009254 3.635997 4.925050 1.076914 0.000000 11 C 3.618994 3.612803 4.195388 1.315803 2.072396 12 H 4.195389 3.990804 4.682095 2.091728 2.416104 13 H 3.612799 3.894462 3.990799 2.091423 3.041243 14 C 3.435303 3.646669 4.329547 1.507794 2.197320 15 H 3.700996 4.165318 4.409668 2.142468 3.061711 16 H 4.399555 4.517519 5.342808 2.133856 2.449831 11 12 13 14 15 11 C 0.000000 12 H 1.073550 0.000000 13 H 1.074061 1.824663 0.000000 14 C 2.504153 3.485163 2.762076 0.000000 15 H 2.664525 3.730228 2.497964 1.084247 0.000000 16 H 3.281228 4.169421 3.646673 1.085507 1.752195 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): 5.0192081 2.6808510 1.9772449 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 221.8779748963 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000079 0.000000 Rot= 1.000000 0.000000 0.000154 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) = -231.690357201 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= 4.68D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 7.40D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-06 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-15 8.45D-09. 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 0.000231034 0.000260704 -0.000097928 2 1 -0.000053120 0.000046715 -0.000055520 3 6 -0.000037204 0.000245888 -0.000110925 4 1 -0.000013703 0.000027900 -0.000029913 5 1 -0.000011933 0.000034950 0.000008516 6 6 0.001117518 -0.000484222 -0.000123708 7 1 0.000178610 -0.000072118 0.000051644 8 1 0.000107010 -0.000060183 -0.000007315 9 6 -0.000230900 0.000260842 0.000097927 10 1 0.000053150 0.000046696 0.000055529 11 6 -0.001117758 -0.000483719 0.000123703 12 1 -0.000107040 -0.000060133 0.000007314 13 1 -0.000178652 -0.000072040 -0.000051655 14 6 0.000037324 0.000245880 0.000110933 15 1 0.000011949 0.000034946 -0.000008517 16 1 0.000013716 0.000027895 0.000029914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117758 RMS 0.000271571 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 = 0.000000178 at pt 63 Maximum DWI gradient std dev = 0.055142441 at pt 193 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 = 0.31808 NET REACTION COORDINATE UP TO THIS POINT = 9.50584 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534111 0.000504 0.306145 2 1 0 1.863502 -0.147909 1.320731 3 6 0 0.726015 -1.128038 -0.282642 4 1 0 1.195671 -2.076698 -0.041879 5 1 0 0.689050 -1.043252 -1.362965 6 6 0 1.811203 1.129409 -0.310343 7 1 0 1.488989 1.318258 -1.317500 8 1 0 2.366555 1.914275 0.167165 9 6 0 -1.534112 0.001220 -0.306144 10 1 0 -1.863574 -0.147030 -1.320732 11 6 0 -1.810676 1.130247 0.310356 12 1 0 -2.365664 1.915376 -0.167143 13 1 0 -1.488372 1.318935 1.317514 14 6 0 -0.726539 -1.127704 0.282629 15 1 0 -0.689536 -1.042949 1.362953 16 1 0 -1.196636 -2.076144 0.041855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076992 0.000000 3 C 1.507745 2.196664 0.000000 4 H 2.133174 2.454167 1.085588 0.000000 5 H 2.142308 3.063202 1.084276 1.752125 0.000000 6 C 1.315775 2.072362 2.504888 3.275680 2.662273 7 H 2.091586 3.041409 2.763589 3.638540 2.493732 8 H 2.091601 2.415860 3.485594 4.164437 3.728577 9 C 3.128721 3.769979 2.526648 3.440828 2.673994 10 H 3.769982 4.568197 2.957360 3.836413 2.705715 11 C 3.530430 4.019219 3.447651 4.409841 3.711164 12 H 4.370238 4.935257 4.339837 5.351211 4.417551 13 H 3.449135 3.658784 3.667654 4.536779 4.184026 14 C 2.526648 2.957358 1.558667 2.168130 2.172327 15 H 2.673994 2.705712 2.172327 2.568306 3.054690 16 H 3.440828 3.836412 2.168130 2.393772 2.568306 6 7 8 9 10 6 C 0.000000 7 H 1.074174 0.000000 8 H 1.073520 1.824716 0.000000 9 C 3.530433 3.449141 4.370241 0.000000 10 H 4.019225 3.658792 4.935262 1.076992 0.000000 11 C 3.674680 3.684163 4.252583 1.315775 2.072362 12 H 4.252583 4.066722 4.744013 2.091601 2.415860 13 H 3.684159 3.975925 4.066718 2.091586 3.041409 14 C 3.447653 3.667657 4.339839 1.507745 2.196664 15 H 3.711166 4.184029 4.417553 2.142308 3.063201 16 H 4.409842 4.536782 5.351212 2.133174 2.454166 11 12 13 14 15 11 C 0.000000 12 H 1.073520 0.000000 13 H 1.074174 1.824716 0.000000 14 C 2.504888 3.485594 2.763589 0.000000 15 H 2.662273 3.728577 2.493733 1.084276 0.000000 16 H 3.275681 4.164438 3.638541 1.085588 1.752125 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): 5.0565764 2.6357268 1.9605416 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 221.5583565690 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000119 0.000000 Rot= 1.000000 0.000000 0.000186 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=4723168. 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) = -231.690531892 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=4699174. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-03 7.02D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-06 5.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176815 0.000321897 -0.000085779 2 1 -0.000059825 0.000066072 -0.000080212 3 6 -0.000015416 0.000191026 -0.000045133 4 1 -0.000006663 0.000018350 -0.000011608 5 1 -0.000003887 0.000020934 0.000004352 6 6 0.000887874 -0.000486837 -0.000141656 7 1 0.000160727 -0.000087683 0.000078212 8 1 0.000086893 -0.000044054 -0.000009718 9 6 -0.000176658 0.000322006 0.000085780 10 1 0.000059862 0.000066049 0.000080222 11 6 -0.000888110 -0.000486441 0.000141650 12 1 -0.000086915 -0.000044013 0.000009717 13 1 -0.000160775 -0.000087613 -0.000078224 14 6 0.000015509 0.000191026 0.000045139 15 1 0.000003897 0.000020934 -0.000004353 16 1 0.000006671 0.000018348 0.000011609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888110 RMS 0.000231932 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 = 0.000000187 at pt 87 Maximum DWI gradient std dev = 0.080215877 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 = 0.31800 NET REACTION COORDINATE UP TO THIS POINT = 9.82385 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536254 0.003315 0.306641 2 1 0 1.848027 -0.138637 1.327788 3 6 0 0.725660 -1.122963 -0.282935 4 1 0 1.194666 -2.072395 -0.043535 5 1 0 0.688784 -1.036873 -1.363200 6 6 0 1.837888 1.121850 -0.317145 7 1 0 1.534401 1.304166 -1.331424 8 1 0 2.395847 1.904434 0.161006 9 6 0 -1.536253 0.004032 -0.306641 10 1 0 -1.848095 -0.137764 -1.327788 11 6 0 -1.837365 1.122700 0.317158 12 1 0 -2.394960 1.905549 -0.160983 13 1 0 -1.533791 1.304865 1.331439 14 6 0 -0.726182 -1.122629 0.282922 15 1 0 -0.689266 -1.036570 1.363188 16 1 0 -1.195629 -2.071841 0.043511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077076 0.000000 3 C 1.507702 2.196141 0.000000 4 H 2.132576 2.459030 1.085680 0.000000 5 H 2.142094 3.064652 1.084317 1.752067 0.000000 6 C 1.315755 2.072374 2.505475 3.269832 2.659842 7 H 2.091764 3.041620 2.764841 3.629772 2.489286 8 H 2.091497 2.415703 3.485934 4.159308 3.726735 9 C 3.133116 3.760993 2.527238 3.440741 2.674059 10 H 3.760994 4.551198 2.947295 3.827597 2.691728 11 C 3.554496 4.024234 3.460089 4.419497 3.724082 12 H 4.392222 4.939441 4.350291 5.359408 4.428617 13 H 3.488470 3.677011 3.688587 4.554220 4.205313 14 C 2.527238 2.947294 1.558218 2.167554 2.172373 15 H 2.674059 2.691727 2.172373 2.569242 3.054867 16 H 3.440741 3.827596 2.167554 2.391880 2.569242 6 7 8 9 10 6 C 0.000000 7 H 1.074293 0.000000 8 H 1.073491 1.824762 0.000000 9 C 3.554498 3.488474 4.392224 0.000000 10 H 4.024238 3.677017 4.939445 1.077076 0.000000 11 C 3.729588 3.757600 4.307618 1.315755 2.072374 12 H 4.307619 4.143848 4.801616 2.091497 2.415704 13 H 3.757598 4.062591 4.143845 2.091764 3.041620 14 C 3.460090 3.688589 4.350292 1.507702 2.196141 15 H 3.724084 4.205315 4.428619 2.142094 3.064652 16 H 4.419498 4.554222 5.359409 2.132576 2.459030 11 12 13 14 15 11 C 0.000000 12 H 1.073491 0.000000 13 H 1.074293 1.824762 0.000000 14 C 2.505475 3.485934 2.764841 0.000000 15 H 2.659842 3.726735 2.489286 1.084317 0.000000 16 H 3.269832 4.159308 3.629773 1.085680 1.752067 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): 5.0940512 2.5932316 1.9448731 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 221.2599341143 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000162 0.000000 Rot= 1.000000 0.000000 0.000219 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) = -231.690678886 A.U. after 10 cycles NFock= 10 Conv=0.22D-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= 4.61D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 6.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-06 4.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.28D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140089 0.000374709 -0.000077919 2 1 -0.000067639 0.000083964 -0.000115312 3 6 -0.000000263 0.000144356 0.000001994 4 1 -0.000002246 0.000011967 0.000001346 5 1 0.000001956 0.000010273 0.000003323 6 6 0.000699662 -0.000492295 -0.000151677 7 1 0.000148697 -0.000103036 0.000115716 8 1 0.000071159 -0.000030176 -0.000012197 9 6 -0.000139911 0.000374796 0.000077923 10 1 0.000067684 0.000083936 0.000115324 11 6 -0.000699896 -0.000491985 0.000151670 12 1 -0.000071174 -0.000030142 0.000012196 13 1 -0.000148752 -0.000102971 -0.000115728 14 6 0.000000333 0.000144362 -0.000001990 15 1 -0.000001951 0.000010274 -0.000003323 16 1 0.000002251 0.000011967 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699896 RMS 0.000206084 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 = 0.000000203 at pt 105 Maximum DWI gradient std dev = 0.117643564 at pt 286 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 = 0.31797 NET REACTION COORDINATE UP TO THIS POINT = 10.14182 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537097 0.007307 0.307456 2 1 0 1.829502 -0.125295 1.335655 3 6 0 0.725781 -1.118491 -0.281955 4 1 0 1.194325 -2.067942 -0.041257 5 1 0 0.690753 -1.033253 -1.362404 6 6 0 1.863616 1.113794 -0.325191 7 1 0 1.580550 1.286630 -1.347133 8 1 0 2.422769 1.895605 0.152775 9 6 0 -1.537094 0.008024 -0.307456 10 1 0 -1.829562 -0.124430 -1.335656 11 6 0 -1.863098 1.114656 0.325204 12 1 0 -2.421887 1.896732 -0.152753 13 1 0 -1.579949 1.287349 1.347147 14 6 0 -0.726301 -1.118157 0.281942 15 1 0 -0.691234 -1.032948 1.362392 16 1 0 -1.195286 -2.067388 0.041232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077161 0.000000 3 C 1.507666 2.195746 0.000000 4 H 2.132077 2.464389 1.085784 0.000000 5 H 2.141843 3.066049 1.084371 1.752026 0.000000 6 C 1.315740 2.072418 2.505920 3.263742 2.657297 7 H 2.091942 3.041851 2.765834 3.620447 2.484718 8 H 2.091414 2.415617 3.486191 4.154085 3.724762 9 C 3.135086 3.748540 2.527902 3.441096 2.675906 10 H 3.748541 4.530413 2.937383 3.820549 2.679302 11 C 3.576012 4.024150 3.472446 4.428437 3.739477 12 H 4.410814 4.937435 4.360743 5.367314 4.442589 13 H 3.526392 3.690535 3.709236 4.569709 4.228824 14 C 2.527902 2.937382 1.557731 2.166877 2.172355 15 H 2.675906 2.679301 2.172355 2.568418 3.055224 16 H 3.441096 3.820548 2.166877 2.391034 2.568418 6 7 8 9 10 6 C 0.000000 7 H 1.074413 0.000000 8 H 1.073467 1.824803 0.000000 9 C 3.576013 3.526395 4.410815 0.000000 10 H 4.024152 3.690540 4.937437 1.077161 0.000000 11 C 3.783043 3.832100 4.359847 1.315740 2.072418 12 H 4.359848 4.221169 4.854281 2.091414 2.415617 13 H 3.832099 4.153059 4.221167 2.091942 3.041851 14 C 3.472447 3.709238 4.360744 1.507666 2.195746 15 H 3.739478 4.228825 4.442590 2.141843 3.066049 16 H 4.428438 4.569710 5.367315 2.132077 2.464388 11 12 13 14 15 11 C 0.000000 12 H 1.073467 0.000000 13 H 1.074413 1.824803 0.000000 14 C 2.505919 3.486191 2.765834 0.000000 15 H 2.657297 3.724762 2.484719 1.084371 0.000000 16 H 3.263743 4.154086 3.620447 1.085784 1.752026 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): 5.1312187 2.5537980 1.9304035 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 220.9867114616 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= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000201 0.000000 Rot= 1.000000 0.000000 0.000248 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) = -231.690805711 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=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= 4.56D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-04 6.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-06 4.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118941 0.000414121 -0.000073125 2 1 -0.000074975 0.000098468 -0.000156714 3 6 0.000009817 0.000106070 0.000032722 4 1 -0.000001099 0.000010040 0.000009207 5 1 0.000006237 0.000002868 0.000006646 6 6 0.000552072 -0.000495859 -0.000155293 7 1 0.000140555 -0.000116074 0.000159550 8 1 0.000058640 -0.000019827 -0.000015622 9 6 -0.000118747 0.000414194 0.000073130 10 1 0.000075025 0.000098435 0.000156725 11 6 -0.000552304 -0.000495616 0.000155287 12 1 -0.000058650 -0.000019800 0.000015622 13 1 -0.000140614 -0.000116011 -0.000159562 14 6 -0.000009766 0.000106079 -0.000032719 15 1 -0.000006236 0.000002872 -0.000006646 16 1 0.000001103 0.000010040 -0.000009206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552304 RMS 0.000191607 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 = 0.000000273 at pt 13 Maximum DWI gradient std dev = 0.164209100 at pt 282 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 = 0.31803 NET REACTION COORDINATE UP TO THIS POINT = 10.45984 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536749 0.012340 0.308442 2 1 0 1.808383 -0.108361 1.343859 3 6 0 0.726295 -1.114599 -0.279907 4 1 0 1.194577 -2.063381 -0.035582 5 1 0 0.694585 -1.032130 -1.360736 6 6 0 1.888255 1.105347 -0.334142 7 1 0 1.626945 1.266104 -1.363936 8 1 0 2.447342 1.887745 0.142896 9 6 0 -1.536743 0.013057 -0.308442 10 1 0 -1.808435 -0.107505 -1.343859 11 6 0 -1.887741 1.106221 0.334155 12 1 0 -2.446464 1.888884 -0.142874 13 1 0 -1.626355 1.266845 1.363950 14 6 0 -0.726813 -1.114265 0.279894 15 1 0 -0.695064 -1.031824 1.360724 16 1 0 -1.195536 -2.062826 0.035558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077238 0.000000 3 C 1.507641 2.195461 0.000000 4 H 2.131678 2.470166 1.085896 0.000000 5 H 2.141568 3.067366 1.084434 1.752000 0.000000 6 C 1.315727 2.072475 2.506243 3.257479 2.654723 7 H 2.092106 3.042075 2.766592 3.610670 2.480159 8 H 2.091347 2.415578 3.486379 4.148816 3.722733 9 C 3.134788 3.732922 2.528589 3.441825 2.679284 10 H 3.732923 4.506130 2.927642 3.815117 2.668394 11 C 3.595047 4.019458 3.484580 4.436639 3.756808 12 H 4.426182 4.929816 4.371051 5.374857 4.458890 13 H 3.562738 3.699867 3.729410 4.583312 4.253935 14 C 2.528589 2.927641 1.557209 2.166122 2.172277 15 H 2.679284 2.668393 2.172277 2.566033 3.055728 16 H 3.441825 3.815117 2.166122 2.391171 2.566033 6 7 8 9 10 6 C 0.000000 7 H 1.074524 0.000000 8 H 1.073447 1.824837 0.000000 9 C 3.595049 3.562740 4.426183 0.000000 10 H 4.019460 3.699870 4.929818 1.077238 0.000000 11 C 3.834680 3.906673 4.409116 1.315727 2.072475 12 H 4.409116 4.297849 4.902143 2.091347 2.415578 13 H 3.906672 4.245624 4.297848 2.092106 3.042075 14 C 3.484581 3.729411 4.371052 1.507641 2.195461 15 H 3.756809 4.253936 4.458891 2.141568 3.067366 16 H 4.436639 4.583313 5.374858 2.131678 2.470166 11 12 13 14 15 11 C 0.000000 12 H 1.073447 0.000000 13 H 1.074524 1.824837 0.000000 14 C 2.506243 3.486379 2.766592 0.000000 15 H 2.654724 3.722733 2.480159 1.084434 0.000000 16 H 3.257479 4.148816 3.610670 1.085896 1.752000 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): 5.1680431 2.5174463 1.9171090 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 220.7394194807 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000235 0.000000 Rot= 1.000000 0.000000 0.000271 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) = -231.690918201 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=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= 4.52D-02 4.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 5.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109073 0.000438274 -0.000070655 2 1 -0.000080015 0.000108109 -0.000197775 3 6 0.000016353 0.000076146 0.000050627 4 1 -0.000002575 0.000011979 0.000012993 5 1 0.000009358 -0.000001776 0.000013266 6 6 0.000440929 -0.000494657 -0.000153872 7 1 0.000133807 -0.000124937 0.000202641 8 1 0.000048535 -0.000013298 -0.000019845 9 6 -0.000108869 0.000438338 0.000070661 10 1 0.000080068 0.000108073 0.000197785 11 6 -0.000441160 -0.000494463 0.000153866 12 1 -0.000048541 -0.000013275 0.000019845 13 1 -0.000133868 -0.000124876 -0.000202652 14 6 -0.000016316 0.000076156 -0.000050625 15 1 -0.000009359 -0.000001771 -0.000013266 16 1 0.000002581 0.000011978 -0.000012992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494657 RMS 0.000184356 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 = 0.000000345 at pt 19 Maximum DWI gradient std dev = 0.212673176 at pt 278 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 = 0.31812 NET REACTION COORDINATE UP TO THIS POINT = 10.77797 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535433 0.018214 0.309438 2 1 0 1.785284 -0.088517 1.351915 3 6 0 0.727093 -1.111184 -0.277062 4 1 0 1.195285 -2.058721 -0.027277 5 1 0 0.699796 -1.033025 -1.358398 6 6 0 1.911875 1.096590 -0.343634 7 1 0 1.673272 1.243165 -1.381126 8 1 0 2.469896 1.880671 0.131849 9 6 0 -1.535425 0.018931 -0.309437 10 1 0 -1.785326 -0.087672 -1.351915 11 6 0 -1.911365 1.097475 0.343646 12 1 0 -2.469022 1.881820 -0.131827 13 1 0 -1.672693 1.243927 1.381140 14 6 0 -0.727610 -1.110850 0.277049 15 1 0 -0.700276 -1.032716 1.358386 16 1 0 -1.196241 -2.058166 0.027253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077300 0.000000 3 C 1.507626 2.195263 0.000000 4 H 2.131370 2.476282 1.086012 0.000000 5 H 2.141277 3.068578 1.084501 1.751983 0.000000 6 C 1.315715 2.072532 2.506473 3.251088 2.652196 7 H 2.092250 3.042275 2.767160 3.600532 2.475725 8 H 2.091293 2.415565 3.486512 4.143521 3.720714 9 C 3.132599 3.714666 2.529268 3.442822 2.683867 10 H 3.714667 4.478834 2.918071 3.811002 2.658865 11 C 3.611979 4.011034 3.496414 4.444145 3.775466 12 H 4.438852 4.917605 4.381132 5.382001 4.476852 13 H 3.597637 3.705923 3.749020 4.595261 4.279986 14 C 2.529268 2.918070 1.556662 2.165317 2.172148 15 H 2.683867 2.658865 2.172148 2.562401 3.056324 16 H 3.442822 3.811002 2.165317 2.392148 2.562401 6 7 8 9 10 6 C 0.000000 7 H 1.074619 0.000000 8 H 1.073431 1.824860 0.000000 9 C 3.611980 3.597638 4.438852 0.000000 10 H 4.011036 3.705925 4.917606 1.077300 0.000000 11 C 3.884523 3.980664 4.455750 1.315715 2.072532 12 H 4.455750 4.373468 4.945952 2.091293 2.415566 13 H 3.980663 4.338847 4.373467 2.092250 3.042275 14 C 3.496415 3.749021 4.381133 1.507626 2.195263 15 H 3.775466 4.279987 4.476852 2.141277 3.068578 16 H 4.444146 4.595261 5.382002 2.131370 2.476282 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074619 1.824860 0.000000 14 C 2.506473 3.486512 2.767160 0.000000 15 H 2.652196 3.720714 2.475725 1.084501 0.000000 16 H 3.251088 4.143521 3.600532 1.086012 1.751983 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): 5.2048610 2.4838268 1.9048070 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 220.5156822308 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000261 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=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) = -231.691020355 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=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= 4.47D-02 4.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-04 5.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-06 4.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.33D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106237 0.000449481 -0.000070292 2 1 -0.000081717 0.000112739 -0.000233425 3 6 0.000020422 0.000054006 0.000059645 4 1 -0.000005301 0.000015933 0.000014086 5 1 0.000011489 -0.000004385 0.000020896 6 6 0.000358990 -0.000488987 -0.000148391 7 1 0.000126620 -0.000129102 0.000239773 8 1 0.000040506 -0.000009821 -0.000024067 9 6 -0.000106029 0.000449539 0.000070298 10 1 0.000081772 0.000112700 0.000233433 11 6 -0.000359217 -0.000488828 0.000148385 12 1 -0.000040510 -0.000009802 0.000024067 13 1 -0.000126683 -0.000129043 -0.000239782 14 6 -0.000020396 0.000054017 -0.000059644 15 1 -0.000011491 -0.000004379 -0.000020896 16 1 0.000005309 0.000015931 -0.000014086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488987 RMS 0.000180580 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 = 0.000000348 at pt 39 Maximum DWI gradient std dev = 0.256902466 at pt 273 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 = 0.31821 NET REACTION COORDINATE UP TO THIS POINT = 11.09617 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533397 0.024736 0.310307 2 1 0 1.760779 -0.066427 1.359430 3 6 0 0.728075 -1.108113 -0.273673 4 1 0 1.196302 -2.053946 -0.017093 5 1 0 0.705937 -1.035420 -1.355573 6 6 0 1.934663 1.087567 -0.353366 7 1 0 1.719397 1.218338 -1.398131 8 1 0 2.490896 1.874147 0.120047 9 6 0 -1.533385 0.025452 -0.310306 10 1 0 -1.760810 -0.065593 -1.359431 11 6 0 -1.934157 1.088462 0.353378 12 1 0 -2.490024 1.875306 -0.120025 13 1 0 -1.718830 1.219121 1.398145 14 6 0 -0.728590 -1.107777 0.273660 15 1 0 -0.706418 -1.035107 1.355561 16 1 0 -1.197257 -2.053390 0.017069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077346 0.000000 3 C 1.507621 2.195133 0.000000 4 H 2.131136 2.482676 1.086126 0.000000 5 H 2.140975 3.069671 1.084566 1.751966 0.000000 6 C 1.315707 2.072585 2.506634 3.244589 2.649766 7 H 2.092377 3.042446 2.767580 3.590089 2.471505 8 H 2.091249 2.415568 3.486607 4.138200 3.718751 9 C 3.128947 3.694317 2.529924 3.443990 2.689349 10 H 3.694317 4.449022 2.908654 3.807878 2.650551 11 C 3.627299 3.999808 3.507936 4.451040 3.794929 12 H 4.449462 4.901882 4.390963 5.388749 4.495895 13 H 3.631381 3.709692 3.768068 4.605851 4.306439 14 C 2.529924 2.908654 1.556100 2.164482 2.171982 15 H 2.689349 2.650551 2.171982 2.557842 3.056959 16 H 3.443990 3.807877 2.164482 2.393803 2.557842 6 7 8 9 10 6 C 0.000000 7 H 1.074698 0.000000 8 H 1.073416 1.824873 0.000000 9 C 3.627300 3.631382 4.449462 0.000000 10 H 3.999809 3.709693 4.901882 1.077346 0.000000 11 C 3.932844 4.053778 4.500315 1.315707 2.072585 12 H 4.500316 4.447965 4.986702 2.091249 2.415568 13 H 4.053777 4.431768 4.447964 2.092377 3.042446 14 C 3.507937 3.768069 4.390964 1.507621 2.195133 15 H 3.794930 4.306439 4.495895 2.140975 3.069671 16 H 4.451040 4.605851 5.388749 2.131136 2.482676 11 12 13 14 15 11 C 0.000000 12 H 1.073416 0.000000 13 H 1.074698 1.824873 0.000000 14 C 2.506634 3.486607 2.767580 0.000000 15 H 2.649766 3.718752 2.471505 1.084566 0.000000 16 H 3.244590 4.138200 3.590089 1.086126 1.751966 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): 5.2422018 2.4524256 1.8932499 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 220.3115498859 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= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000280 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=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) = -231.691114661 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-04 5.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-06 3.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000107546 0.000451860 -0.000071860 2 1 -0.000080085 0.000113219 -0.000261969 3 6 0.000022726 0.000038346 0.000063050 4 1 -0.000008139 0.000020217 0.000013663 5 1 0.000012751 -0.000005645 0.000027747 6 6 0.000297926 -0.000480630 -0.000139641 7 1 0.000118221 -0.000129206 0.000269330 8 1 0.000034314 -0.000008279 -0.000027608 9 6 -0.000107336 0.000451916 0.000071866 10 1 0.000080139 0.000113181 0.000261975 11 6 -0.000298149 -0.000480498 0.000139635 12 1 -0.000034318 -0.000008263 0.000027608 13 1 -0.000118283 -0.000129150 -0.000269337 14 6 -0.000022708 0.000038358 -0.000063049 15 1 -0.000012754 -0.000005638 -0.000027747 16 1 0.000008148 0.000020213 -0.000013663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480630 RMS 0.000178050 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 = 0.000000444 at pt 23 Maximum DWI gradient std dev = 0.294662303 at pt 270 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 = 0.31826 NET REACTION COORDINATE UP TO THIS POINT = 11.41443 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530852 0.031755 0.310947 2 1 0 1.735324 -0.042616 1.366126 3 6 0 0.729164 -1.105260 -0.269941 4 1 0 1.197509 -2.049031 -0.005630 5 1 0 0.712656 -1.038878 -1.352410 6 6 0 1.956828 1.078298 -0.363123 7 1 0 1.765295 1.192022 -1.414549 8 1 0 2.510782 1.867959 0.107795 9 6 0 -1.530837 0.032470 -0.310947 10 1 0 -1.735344 -0.041794 -1.366126 11 6 0 -1.956326 1.079204 0.363136 12 1 0 -2.509913 1.869127 -0.107773 13 1 0 -1.764741 1.192826 1.414563 14 6 0 -0.729678 -1.104925 0.269928 15 1 0 -0.713139 -1.038562 1.352398 16 1 0 -1.198462 -2.048474 0.005606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077377 0.000000 3 C 1.507627 2.195060 0.000000 4 H 2.130964 2.489309 1.086237 0.000000 5 H 2.140667 3.070639 1.084628 1.751944 0.000000 6 C 1.315705 2.072635 2.506745 3.237986 2.647468 7 H 2.092492 3.042594 2.767887 3.579365 2.467554 8 H 2.091215 2.415580 3.486671 4.132839 3.716874 9 C 3.124211 3.672331 2.530557 3.445249 2.695495 10 H 3.672332 4.417096 2.899376 3.805467 2.643307 11 C 3.641467 3.986571 3.519166 4.457412 3.814818 12 H 4.458592 4.883562 4.400557 5.395125 4.515591 13 H 3.664285 3.712023 3.786597 4.615356 4.332913 14 C 2.530557 2.899376 1.555532 2.163636 2.171790 15 H 2.695495 2.643306 2.171790 2.552619 3.057593 16 H 3.445249 3.805467 2.163636 2.395997 2.552619 6 7 8 9 10 6 C 0.000000 7 H 1.074762 0.000000 8 H 1.073402 1.824876 0.000000 9 C 3.641468 3.664285 4.458593 0.000000 10 H 3.986572 3.712024 4.883562 1.077377 0.000000 11 C 3.979978 4.125937 4.543390 1.315705 2.072635 12 H 4.543390 4.521454 5.025321 2.091215 2.415580 13 H 4.125937 4.523829 4.521453 2.092492 3.042594 14 C 3.519166 3.786597 4.400557 1.507627 2.195060 15 H 3.814818 4.332913 4.515592 2.140667 3.070639 16 H 4.457412 4.615356 5.395125 2.130964 2.489309 11 12 13 14 15 11 C 0.000000 12 H 1.073402 0.000000 13 H 1.074762 1.824876 0.000000 14 C 2.506745 3.486671 2.767887 0.000000 15 H 2.647468 3.716874 2.467554 1.084628 0.000000 16 H 3.237986 4.132839 3.579365 1.086237 1.751944 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): 5.2806104 2.4227472 1.8822038 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 220.1229990500 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= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000295 0.000000 Rot= 1.000000 0.000000 0.000300 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) = -231.691202529 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= 4.41D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-04 5.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.47D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111406 0.000448858 -0.000074985 2 1 -0.000075696 0.000110646 -0.000284047 3 6 0.000023755 0.000027486 0.000063034 4 1 -0.000010543 0.000023948 0.000012456 5 1 0.000013297 -0.000006058 0.000033104 6 6 0.000250212 -0.000470955 -0.000128273 7 1 0.000108509 -0.000126252 0.000292109 8 1 0.000029597 -0.000007777 -0.000030200 9 6 -0.000111198 0.000448914 0.000074990 10 1 0.000075748 0.000110608 0.000284051 11 6 -0.000250430 -0.000470843 0.000128267 12 1 -0.000029601 -0.000007764 0.000030200 13 1 -0.000108568 -0.000126200 -0.000292115 14 6 -0.000023742 0.000027498 -0.000063033 15 1 -0.000013300 -0.000006051 -0.000033104 16 1 0.000010555 0.000023943 -0.000012455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470955 RMS 0.000175755 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 = 0.000000481 at pt 23 Maximum DWI gradient std dev = 0.326767412 at pt 268 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 = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 11.73271 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527962 0.039159 0.311291 2 1 0 1.709254 -0.017465 1.371815 3 6 0 0.730305 -1.102530 -0.266011 4 1 0 1.198820 -2.043953 0.006675 5 1 0 0.719704 -1.043074 -1.349013 6 6 0 1.978544 1.068790 -0.372763 7 1 0 1.810977 1.164495 -1.430114 8 1 0 2.529910 1.861935 0.095296 9 6 0 -1.527944 0.039873 -0.311291 10 1 0 -1.709262 -0.016654 -1.371815 11 6 0 -1.978047 1.069705 0.372776 12 1 0 -2.529044 1.863112 -0.095275 13 1 0 -1.810435 1.165321 1.430127 14 6 0 -0.730818 -1.102194 0.265998 15 1 0 -0.720188 -1.042755 1.349001 16 1 0 -1.199770 -2.043396 -0.006699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077396 0.000000 3 C 1.507644 2.195036 0.000000 4 H 2.130841 2.496158 1.086343 0.000000 5 H 2.140356 3.071480 1.084685 1.751914 0.000000 6 C 1.315711 2.072684 2.506817 3.231271 2.645319 7 H 2.092599 3.042726 2.768103 3.568367 2.463903 8 H 2.091187 2.415599 3.486714 4.127423 3.715098 9 C 3.118681 3.649053 2.531171 3.446546 2.702140 10 H 3.649053 4.383350 2.890228 3.803567 2.637031 11 C 3.654847 3.971928 3.530132 4.463338 3.834873 12 H 4.466699 4.863342 4.409937 5.401160 4.535652 13 H 3.696611 3.713569 3.804654 4.623989 4.359155 14 C 2.531171 2.890228 1.554964 2.162790 2.171582 15 H 2.702140 2.637031 2.171582 2.546926 3.058197 16 H 3.446546 3.803567 2.162790 2.398628 2.546926 6 7 8 9 10 6 C 0.000000 7 H 1.074815 0.000000 8 H 1.073389 1.824874 0.000000 9 C 3.654848 3.696611 4.466699 0.000000 10 H 3.971928 3.713569 4.863342 1.077396 0.000000 11 C 4.026220 4.197154 4.585445 1.315711 2.072684 12 H 4.585445 4.594088 5.062543 2.091187 2.415599 13 H 4.197154 4.614716 4.594087 2.092599 3.042726 14 C 3.530132 3.804654 4.409937 1.507644 2.195036 15 H 3.834873 4.359155 4.535652 2.140356 3.071480 16 H 4.463338 4.623989 5.401160 2.130841 2.496158 11 12 13 14 15 11 C 0.000000 12 H 1.073389 0.000000 13 H 1.074815 1.824874 0.000000 14 C 2.506817 3.486714 2.768103 0.000000 15 H 2.645319 3.715098 2.463903 1.084685 0.000000 16 H 3.231271 4.127423 3.568367 1.086343 1.751914 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): 5.3205566 2.3943960 1.8714827 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 219.9466843727 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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000306 0.000000 Rot= 1.000000 0.000000 0.000301 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) = -231.691284611 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= 4.44D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-04 5.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-06 4.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.56D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117057 0.000442446 -0.000079150 2 1 -0.000069195 0.000105868 -0.000301058 3 6 0.000023852 0.000019847 0.000060825 4 1 -0.000012397 0.000026869 0.000010819 5 1 0.000013284 -0.000005933 0.000036967 6 6 0.000209922 -0.000460360 -0.000114718 7 1 0.000097589 -0.000121063 0.000309663 8 1 0.000025920 -0.000007768 -0.000031862 9 6 -0.000116852 0.000442502 0.000079156 10 1 0.000069244 0.000105833 0.000301061 11 6 -0.000210136 -0.000460266 0.000114712 12 1 -0.000025923 -0.000007756 0.000031862 13 1 -0.000097646 -0.000121015 -0.000309667 14 6 -0.000023843 0.000019859 -0.000060825 15 1 -0.000013287 -0.000005926 -0.000036967 16 1 0.000012409 0.000026864 -0.000010819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460360 RMS 0.000173274 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 = 0.000000512 at pt 23 Maximum DWI gradient std dev = 0.357359086 at pt 180 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 12.05101 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524849 0.046872 0.311293 2 1 0 1.682815 0.008757 1.376374 3 6 0 0.731463 -1.099851 -0.261980 4 1 0 1.200176 -2.038695 0.019518 5 1 0 0.726908 -1.047774 -1.345458 6 6 0 1.999945 1.059043 -0.382194 7 1 0 1.856454 1.135952 -1.444653 8 1 0 2.548542 1.855953 0.082684 9 6 0 -1.524827 0.047584 -0.311292 10 1 0 -1.682811 0.009555 -1.376374 11 6 0 -1.999453 1.059968 0.382206 12 1 0 -2.547679 1.857138 -0.082662 13 1 0 -1.855926 1.136799 1.444666 14 6 0 -0.731974 -1.099514 0.261968 15 1 0 -0.727395 -1.047452 1.345445 16 1 0 -1.201123 -2.038136 -0.019542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077406 0.000000 3 C 1.507673 2.195059 0.000000 4 H 2.130759 2.503209 1.086444 0.000000 5 H 2.140043 3.072195 1.084738 1.751874 0.000000 6 C 1.315724 2.072736 2.506855 3.224435 2.643328 7 H 2.092702 3.042846 2.768237 3.557089 2.460565 8 H 2.091168 2.415627 3.486739 4.121936 3.713431 9 C 3.112578 3.624733 2.531775 3.447845 2.709173 10 H 3.624734 4.347994 2.881210 3.802032 2.631661 11 C 3.667710 3.956325 3.540861 4.468878 3.854924 12 H 4.474120 4.841733 4.419130 5.406882 4.555885 13 H 3.728554 3.714812 3.822280 4.631906 4.384994 14 C 2.531775 2.881210 1.554403 2.161954 2.171365 15 H 2.709173 2.631661 2.171365 2.540900 3.058750 16 H 3.447845 3.802032 2.161954 2.401616 2.540900 6 7 8 9 10 6 C 0.000000 7 H 1.074860 0.000000 8 H 1.073376 1.824868 0.000000 9 C 3.667710 3.728554 4.474120 0.000000 10 H 3.956325 3.714812 4.841733 1.077406 0.000000 11 C 4.071792 4.267459 4.626831 1.315724 2.072736 12 H 4.626831 4.665996 5.098903 2.091168 2.415627 13 H 4.267459 4.704245 4.665996 2.092702 3.042846 14 C 3.540861 3.822280 4.419130 1.507673 2.195059 15 H 3.854924 4.384994 4.555885 2.140043 3.072195 16 H 4.468878 4.631907 5.406882 2.130759 2.503209 11 12 13 14 15 11 C 0.000000 12 H 1.073376 0.000000 13 H 1.074860 1.824868 0.000000 14 C 2.506855 3.486739 2.768237 0.000000 15 H 2.643328 3.713431 2.460565 1.084738 0.000000 16 H 3.224435 4.121936 3.557089 1.086444 1.751874 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): 5.3624193 2.3670814 1.8609498 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 219.7800482529 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000315 0.000000 Rot= 1.000000 0.000000 0.000301 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) = -231.691360997 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= 4.47D-02 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-04 5.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-06 4.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-15 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000124195 0.000433390 -0.000083828 2 1 -0.000061059 0.000099399 -0.000314253 3 6 0.000023235 0.000014184 0.000056995 4 1 -0.000013758 0.000028997 0.000008888 5 1 0.000012833 -0.000005438 0.000039577 6 6 0.000172684 -0.000448525 -0.000099147 7 1 0.000085540 -0.000114144 0.000323371 8 1 0.000022873 -0.000007948 -0.000032694 9 6 -0.000123994 0.000433449 0.000083833 10 1 0.000061106 0.000099367 0.000314256 11 6 -0.000172892 -0.000448447 0.000099141 12 1 -0.000022877 -0.000007938 0.000032694 13 1 -0.000085594 -0.000114101 -0.000323374 14 6 -0.000023228 0.000014195 -0.000056995 15 1 -0.000012835 -0.000005431 -0.000039577 16 1 0.000013771 0.000028991 -0.000008888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448525 RMS 0.000170404 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 = 0.000000538 at pt 19 Maximum DWI gradient std dev = 0.383655098 at pt 351 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 12.36930 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521605 0.054836 0.310922 2 1 0 1.656195 0.035848 1.379720 3 6 0 0.732612 -1.097168 -0.257920 4 1 0 1.201535 -2.033240 0.032679 5 1 0 0.734147 -1.052809 -1.341797 6 6 0 2.021128 1.049057 -0.391352 7 1 0 1.901731 1.106534 -1.458050 8 1 0 2.566876 1.849919 0.070046 9 6 0 -1.521580 0.055547 -0.310921 10 1 0 -1.656178 0.036634 -1.379720 11 6 0 -2.020640 1.049992 0.391364 12 1 0 -2.566016 1.851113 -0.070024 13 1 0 -1.901216 1.107401 1.458063 14 6 0 -0.733122 -1.096831 0.257907 15 1 0 -0.734636 -1.052483 1.341785 16 1 0 -1.202480 -2.032681 -0.032702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077406 0.000000 3 C 1.507716 2.195130 0.000000 4 H 2.130711 2.510451 1.086539 0.000000 5 H 2.139731 3.072784 1.084786 1.751823 0.000000 6 C 1.315746 2.072792 2.506863 3.217467 2.641497 7 H 2.092803 3.042958 2.768295 3.545523 2.457545 8 H 2.091156 2.415666 3.486748 4.116368 3.711876 9 C 3.106069 3.599570 2.532379 3.449123 2.716517 10 H 3.599570 4.311186 2.872327 3.800760 2.627162 11 C 3.680260 3.940108 3.551375 4.474080 3.874851 12 H 4.481113 4.819129 4.428161 5.412318 4.576160 13 H 3.760257 3.716118 3.839502 4.639226 4.410313 14 C 2.532379 2.872327 1.553851 2.161132 2.171145 15 H 2.716517 2.627161 2.171145 2.534641 3.059238 16 H 3.449123 3.800760 2.161132 2.404904 2.534641 6 7 8 9 10 6 C 0.000000 7 H 1.074897 0.000000 8 H 1.073363 1.824861 0.000000 9 C 3.680260 3.760257 4.481113 0.000000 10 H 3.940108 3.716118 4.819129 1.077406 0.000000 11 C 4.116861 4.336880 4.667808 1.315746 2.072792 12 H 4.667808 4.737275 5.134802 2.091156 2.415666 13 H 4.336880 4.792298 4.737275 2.092803 3.042958 14 C 3.551375 3.839502 4.428161 1.507716 2.195130 15 H 3.874852 4.410313 4.576160 2.139731 3.072784 16 H 4.474080 4.639226 5.412318 2.130711 2.510451 11 12 13 14 15 11 C 0.000000 12 H 1.073363 0.000000 13 H 1.074897 1.824861 0.000000 14 C 2.506863 3.486748 2.768295 0.000000 15 H 2.641497 3.711876 2.457545 1.084786 0.000000 16 H 3.217467 4.116368 3.545523 1.086539 1.751823 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): 5.4065095 2.3405898 1.8505044 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 219.6211225656 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000299 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) = -231.691431319 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= 4.49D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-04 5.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000132757 0.000421741 -0.000088539 2 1 -0.000051572 0.000091490 -0.000324420 3 6 0.000022019 0.000009612 0.000051729 4 1 -0.000014712 0.000030393 0.000006691 5 1 0.000012013 -0.000004656 0.000041156 6 6 0.000135319 -0.000434772 -0.000081524 7 1 0.000072361 -0.000105736 0.000334128 8 1 0.000020131 -0.000008148 -0.000032766 9 6 -0.000132561 0.000421803 0.000088544 10 1 0.000051614 0.000091462 0.000324422 11 6 -0.000135521 -0.000434710 0.000081519 12 1 -0.000020134 -0.000008139 0.000032766 13 1 -0.000072410 -0.000105699 -0.000334130 14 6 -0.000022015 0.000009622 -0.000051729 15 1 -0.000012015 -0.000004650 -0.000041156 16 1 0.000014726 0.000030386 -0.000006691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434772 RMS 0.000167020 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 = 0.000000554 at pt 17 Maximum DWI gradient std dev = 0.414153254 at pt 349 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 12.68759 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518311 0.063006 0.310156 2 1 0 1.629561 0.063646 1.381796 3 6 0 0.733735 -1.094437 -0.253886 4 1 0 1.202869 -2.027580 0.045981 5 1 0 0.741325 -1.058038 -1.338078 6 6 0 2.042172 1.038833 -0.400192 7 1 0 1.946801 1.076356 -1.470225 8 1 0 2.585072 1.843759 0.057450 9 6 0 -1.518281 0.063715 -0.310155 10 1 0 -1.629531 0.064419 -1.381795 11 6 0 -2.041689 1.039777 0.400204 12 1 0 -2.584215 1.844961 -0.057429 13 1 0 -1.946300 1.077244 1.470237 14 6 0 -0.734244 -1.094099 0.253874 15 1 0 -0.741817 -1.057709 1.338066 16 1 0 -1.203812 -2.027020 -0.046005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077399 0.000000 3 C 1.507772 2.195248 0.000000 4 H 2.130690 2.517874 1.086629 0.000000 5 H 2.139420 3.073247 1.084829 1.751757 0.000000 6 C 1.315775 2.072853 2.506842 3.210357 2.639829 7 H 2.092902 3.043065 2.768276 3.533657 2.454846 8 H 2.091154 2.415719 3.486743 4.110704 3.710435 9 C 3.099302 3.573738 2.532994 3.450363 2.724110 10 H 3.573738 4.273068 2.863591 3.799670 2.623505 11 C 3.692667 3.923573 3.561697 4.478986 3.894563 12 H 4.487895 4.795868 4.437054 5.417497 4.596377 13 H 3.791832 3.717792 3.856344 4.646042 4.435019 14 C 2.532994 2.863591 1.553313 2.160327 2.170925 15 H 2.724110 2.623505 2.170925 2.528228 3.059649 16 H 3.450363 3.799670 2.160327 2.408438 2.528228 6 7 8 9 10 6 C 0.000000 7 H 1.074929 0.000000 8 H 1.073351 1.824853 0.000000 9 C 3.692667 3.791833 4.487895 0.000000 10 H 3.923573 3.717793 4.795868 1.077399 0.000000 11 C 4.161557 4.405439 4.708586 1.315775 2.072853 12 H 4.708586 4.807998 5.170563 2.091154 2.415719 13 H 4.405439 4.878785 4.807998 2.092902 3.043065 14 C 3.561697 3.856344 4.437054 1.507772 2.195248 15 H 3.894563 4.435019 4.596377 2.139420 3.073247 16 H 4.478986 4.646042 5.417497 2.130690 2.517874 11 12 13 14 15 11 C 0.000000 12 H 1.073351 0.000000 13 H 1.074929 1.824853 0.000000 14 C 2.506842 3.486743 2.768276 0.000000 15 H 2.639829 3.710435 2.454846 1.084829 0.000000 16 H 3.210357 4.110704 3.533657 1.086629 1.751757 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): 5.4531034 2.3147509 1.8400658 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 219.4682538013 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= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000330 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) = -231.691494830 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= 4.51D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-04 6.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-06 4.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142766 0.000407213 -0.000092873 2 1 -0.000040880 0.000082245 -0.000331848 3 6 0.000020256 0.000005523 0.000045031 4 1 -0.000015310 0.000031070 0.000004226 5 1 0.000010859 -0.000003632 0.000041818 6 6 0.000095486 -0.000418316 -0.000061699 7 1 0.000057996 -0.000095926 0.000342311 8 1 0.000017450 -0.000008245 -0.000032079 9 6 -0.000142577 0.000407279 0.000092878 10 1 0.000040918 0.000082222 0.000331850 11 6 -0.000095681 -0.000418272 0.000061694 12 1 -0.000017454 -0.000008237 0.000032079 13 1 -0.000058041 -0.000095895 -0.000342313 14 6 -0.000020253 0.000005533 -0.000045031 15 1 -0.000010861 -0.000003626 -0.000041818 16 1 0.000015325 0.000031063 -0.000004225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418316 RMS 0.000163046 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 = 0.000000558 at pt 15 Maximum DWI gradient std dev = 0.450594995 at pt 346 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 13.00589 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515044 0.071335 0.308979 2 1 0 1.603080 0.091990 1.382561 3 6 0 0.734815 -1.091615 -0.249932 4 1 0 1.204152 -2.021707 0.059257 5 1 0 0.748352 -1.063329 -1.334346 6 6 0 2.063150 1.028369 -0.408674 7 1 0 1.991651 1.045529 -1.481113 8 1 0 2.603286 1.837398 0.044961 9 6 0 -1.515011 0.072043 -0.308978 10 1 0 -1.603037 0.092751 -1.382560 11 6 0 -2.062672 1.029324 0.408686 12 1 0 -2.602432 1.838609 -0.044940 13 1 0 -1.991164 1.046438 1.481125 14 6 0 -0.735323 -1.091276 0.249919 15 1 0 -0.748846 -1.062996 1.334334 16 1 0 -1.205092 -2.021146 -0.059280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077384 0.000000 3 C 1.507843 2.195413 0.000000 4 H 2.130690 2.525468 1.086713 0.000000 5 H 2.139112 3.073582 1.084868 1.751677 0.000000 6 C 1.315812 2.072920 2.506792 3.203092 2.638326 7 H 2.092997 3.043165 2.768181 3.521481 2.452471 8 H 2.091161 2.415789 3.486726 4.104932 3.709109 9 C 3.092427 3.547421 2.533635 3.451555 2.731897 10 H 3.547421 4.233803 2.855017 3.798695 2.620663 11 C 3.705096 3.907015 3.571847 4.483640 3.913976 12 H 4.494677 4.772292 4.445835 5.422451 4.616444 13 H 3.823382 3.720118 3.872827 4.652447 4.459029 14 C 2.533635 2.855017 1.552790 2.159541 2.170707 15 H 2.731897 2.620663 2.170707 2.521735 3.059976 16 H 3.451555 3.798695 2.159541 2.412159 2.521735 6 7 8 9 10 6 C 0.000000 7 H 1.074956 0.000000 8 H 1.073340 1.824844 0.000000 9 C 3.705096 3.823382 4.494677 0.000000 10 H 3.907015 3.720118 4.772292 1.077384 0.000000 11 C 4.206006 4.473157 4.749362 1.315812 2.072920 12 H 4.749362 4.878233 5.206494 2.091161 2.415789 13 H 4.473157 4.963634 4.878233 2.092997 3.043165 14 C 3.571847 3.872827 4.445835 1.507843 2.195413 15 H 3.913976 4.459029 4.616444 2.139112 3.073582 16 H 4.483640 4.652447 5.422451 2.130690 2.525468 11 12 13 14 15 11 C 0.000000 12 H 1.073340 0.000000 13 H 1.074956 1.824844 0.000000 14 C 2.506792 3.486726 2.768181 0.000000 15 H 2.638326 3.709109 2.452471 1.084868 0.000000 16 H 3.203092 4.104932 3.521481 1.086713 1.751677 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): 5.5024775 2.2894075 1.8295595 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 219.3198431608 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000336 0.000000 Rot= 1.000000 0.000000 0.000293 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) = -231.691550468 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-04 6.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-06 4.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-08 3.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154209 0.000389426 -0.000096482 2 1 -0.000029080 0.000071726 -0.000336364 3 6 0.000017968 0.000001485 0.000036870 4 1 -0.000015552 0.000030966 0.000001510 5 1 0.000009386 -0.000002406 0.000041553 6 6 0.000051400 -0.000398386 -0.000039503 7 1 0.000042395 -0.000084738 0.000347822 8 1 0.000014651 -0.000008129 -0.000030567 9 6 -0.000154028 0.000389497 0.000096487 10 1 0.000029113 0.000071709 0.000336365 11 6 -0.000051585 -0.000398363 0.000039498 12 1 -0.000014655 -0.000008122 0.000030567 13 1 -0.000042434 -0.000084714 -0.000347823 14 6 -0.000017968 0.000001494 -0.000036870 15 1 -0.000009387 -0.000002401 -0.000041553 16 1 0.000015566 0.000030958 -0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398386 RMS 0.000158465 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 = 0.000000544 at pt 17 Maximum DWI gradient std dev = 0.497925707 at pt 256 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 13.32418 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511899 0.079776 0.307378 2 1 0 1.576952 0.120702 1.381993 3 6 0 0.735835 -1.088651 -0.246118 4 1 0 1.205360 -2.015615 0.072317 5 1 0 0.755120 -1.068531 -1.330661 6 6 0 2.084145 1.017665 -0.416758 7 1 0 2.036261 1.014178 -1.490663 8 1 0 2.621692 1.830750 0.032655 9 6 0 -1.511861 0.080482 -0.307377 10 1 0 -1.576896 0.121451 -1.381992 11 6 0 -2.083672 1.018629 0.416770 12 1 0 -2.620841 1.831969 -0.032633 13 1 0 -2.035790 1.015108 1.490675 14 6 0 -0.736341 -1.088312 0.246105 15 1 0 -0.755617 -1.068196 1.330649 16 1 0 -1.206296 -2.015054 -0.072340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507930 2.195622 0.000000 4 H 2.130700 2.533216 1.086791 0.000000 5 H 2.138808 3.073789 1.084902 1.751579 0.000000 6 C 1.315855 2.072991 2.506716 3.195660 2.636995 7 H 2.093088 3.043258 2.768012 3.508981 2.450429 8 H 2.091178 2.415877 3.486700 4.099036 3.707905 9 C 3.085620 3.520846 2.534318 3.452692 2.739808 10 H 3.520846 4.193611 2.846626 3.797764 2.618586 11 C 3.717733 3.890771 3.581853 4.488096 3.933001 12 H 4.501702 4.748797 4.454534 5.427221 4.636259 13 H 3.855013 3.723396 3.888978 4.658548 4.482262 14 C 2.534318 2.846626 1.552284 2.158772 2.170493 15 H 2.739808 2.618586 2.170493 2.515240 3.060213 16 H 3.452692 3.797764 2.158772 2.415990 2.515240 6 7 8 9 10 6 C 0.000000 7 H 1.074978 0.000000 8 H 1.073330 1.824833 0.000000 9 C 3.717733 3.855013 4.501702 0.000000 10 H 3.890771 3.723396 4.748797 1.077360 0.000000 11 C 4.250349 4.540063 4.790359 1.315855 2.072991 12 H 4.790359 4.948053 5.242940 2.091178 2.415877 13 H 4.540063 5.046779 4.948053 2.093088 3.043258 14 C 3.581853 3.888978 4.454534 1.507930 2.195622 15 H 3.933001 4.482262 4.636259 2.138808 3.073789 16 H 4.488096 4.658548 5.427221 2.130700 2.533216 11 12 13 14 15 11 C 0.000000 12 H 1.073330 0.000000 13 H 1.074978 1.824833 0.000000 14 C 2.506716 3.486700 2.768012 0.000000 15 H 2.636995 3.707905 2.450429 1.084902 0.000000 16 H 3.195660 4.099036 3.508981 1.086791 1.751579 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): 5.5549427 2.2643904 1.8189056 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 219.1741092742 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state IRC 50.chk" B after Tr= 0.000000 -0.000342 0.000000 Rot= 1.000000 0.000000 0.000287 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) = -231.691596918 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166878 0.000368057 -0.000099085 2 1 -0.000016300 0.000060037 -0.000337333 3 6 0.000015192 -0.000002851 0.000027313 4 1 -0.000015378 0.000029927 -0.000001376 5 1 0.000007609 -0.000001047 0.000040235 6 6 0.000001624 -0.000374280 -0.000014828 7 1 0.000025557 -0.000072222 0.000350079 8 1 0.000011581 -0.000007666 -0.000028103 9 6 -0.000166706 0.000368133 0.000099090 10 1 0.000016327 0.000060025 0.000337334 11 6 -0.000001798 -0.000374279 0.000014824 12 1 -0.000011584 -0.000007661 0.000028103 13 1 -0.000025591 -0.000072206 -0.000350080 14 6 -0.000015193 -0.000002844 -0.000027313 15 1 -0.000007610 -0.000001043 -0.000040235 16 1 0.000015392 0.000029920 0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374280 RMS 0.000153339 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 = 0.000000503 at pt 47 Maximum DWI gradient std dev = 0.564217393 at pt 338 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 13.64247 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001297 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.615185 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00149 0.28348 3 -0.00466 0.59836 4 -0.00926 0.91614 5 -0.01502 1.23429 6 -0.02142 1.55249 7 -0.02802 1.87068 8 -0.03444 2.18887 9 -0.04038 2.50700 10 -0.04560 2.82498 11 -0.04999 3.14265 12 -0.05360 3.46001 13 -0.05659 3.77753 14 -0.05916 4.09545 15 -0.06139 4.41359 16 -0.06335 4.73182 17 -0.06507 5.05009 18 -0.06658 5.36837 19 -0.06791 5.68666 20 -0.06908 6.00495 21 -0.07010 6.32324 22 -0.07100 6.64153 23 -0.07179 6.95984 24 -0.07248 7.27815 25 -0.07307 7.59647 26 -0.07359 7.91478 27 -0.07403 8.23309 28 -0.07440 8.55136 29 -0.07471 8.86960 30 -0.07496 9.18776 31 -0.07517 9.50584 32 -0.07535 9.82385 33 -0.07549 10.14182 34 -0.07562 10.45984 35 -0.07573 10.77797 36 -0.07584 11.09617 37 -0.07593 11.41443 38 -0.07602 11.73271 39 -0.07610 12.05101 40 -0.07618 12.36930 41 -0.07625 12.68759 42 -0.07631 13.00589 43 -0.07637 13.32418 44 -0.07641 13.64247 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 45 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511899 0.079776 0.307378 2 1 0 1.576952 0.120702 1.381993 3 6 0 0.735835 -1.088651 -0.246118 4 1 0 1.205360 -2.015615 0.072317 5 1 0 0.755120 -1.068531 -1.330661 6 6 0 2.084145 1.017665 -0.416758 7 1 0 2.036261 1.014178 -1.490663 8 1 0 2.621692 1.830750 0.032655 9 6 0 -1.511861 0.080482 -0.307377 10 1 0 -1.576896 0.121451 -1.381992 11 6 0 -2.083672 1.018629 0.416770 12 1 0 -2.620841 1.831969 -0.032633 13 1 0 -2.035790 1.015108 1.490675 14 6 0 -0.736341 -1.088312 0.246105 15 1 0 -0.755617 -1.068196 1.330649 16 1 0 -1.206296 -2.015054 -0.072340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507930 2.195622 0.000000 4 H 2.130700 2.533216 1.086791 0.000000 5 H 2.138808 3.073789 1.084902 1.751579 0.000000 6 C 1.315855 2.072991 2.506716 3.195660 2.636995 7 H 2.093088 3.043258 2.768012 3.508981 2.450429 8 H 2.091178 2.415877 3.486700 4.099036 3.707905 9 C 3.085620 3.520846 2.534318 3.452692 2.739808 10 H 3.520846 4.193611 2.846626 3.797764 2.618586 11 C 3.717733 3.890771 3.581853 4.488096 3.933001 12 H 4.501702 4.748797 4.454534 5.427221 4.636259 13 H 3.855013 3.723396 3.888978 4.658548 4.482262 14 C 2.534318 2.846626 1.552284 2.158772 2.170493 15 H 2.739808 2.618586 2.170493 2.515240 3.060213 16 H 3.452692 3.797764 2.158772 2.415990 2.515240 6 7 8 9 10 6 C 0.000000 7 H 1.074978 0.000000 8 H 1.073330 1.824833 0.000000 9 C 3.717733 3.855013 4.501702 0.000000 10 H 3.890771 3.723396 4.748797 1.077360 0.000000 11 C 4.250349 4.540063 4.790359 1.315855 2.072991 12 H 4.790359 4.948053 5.242940 2.091178 2.415877 13 H 4.540063 5.046779 4.948053 2.093088 3.043258 14 C 3.581853 3.888978 4.454534 1.507930 2.195622 15 H 3.933001 4.482262 4.636259 2.138808 3.073789 16 H 4.488096 4.658548 5.427221 2.130700 2.533216 11 12 13 14 15 11 C 0.000000 12 H 1.073330 0.000000 13 H 1.074978 1.824833 0.000000 14 C 2.506716 3.486700 2.768012 0.000000 15 H 2.636995 3.707905 2.450429 1.084902 0.000000 16 H 3.195660 4.099036 3.508981 1.086791 1.751579 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): 5.5549427 2.2643904 1.8189056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16963 -11.16938 -11.16861 -11.16841 -11.15423 Alpha occ. eigenvalues -- -11.15422 -1.09882 -1.04760 -0.97670 -0.86524 Alpha occ. eigenvalues -- -0.75740 -0.75501 -0.64792 -0.63609 -0.60042 Alpha occ. eigenvalues -- -0.59555 -0.55567 -0.52028 -0.50176 -0.47261 Alpha occ. eigenvalues -- -0.46657 -0.36016 -0.35712 Alpha virt. eigenvalues -- 0.19272 0.19336 0.28423 0.28957 0.30619 Alpha virt. eigenvalues -- 0.32699 0.33146 0.35932 0.36266 0.37611 Alpha virt. eigenvalues -- 0.38431 0.38650 0.43721 0.50285 0.52778 Alpha virt. eigenvalues -- 0.59459 0.61904 0.84887 0.89874 0.93249 Alpha virt. eigenvalues -- 0.94378 0.95002 1.01858 1.02678 1.05404 Alpha virt. eigenvalues -- 1.08899 1.09175 1.11867 1.12263 1.14766 Alpha virt. eigenvalues -- 1.19775 1.22849 1.28114 1.30642 1.34595 Alpha virt. eigenvalues -- 1.34973 1.37116 1.40143 1.40354 1.44188 Alpha virt. eigenvalues -- 1.46273 1.48924 1.62458 1.62976 1.66551 Alpha virt. eigenvalues -- 1.71778 1.77737 1.97622 2.18351 2.27392 Alpha virt. eigenvalues -- 2.48351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267681 0.398241 0.268625 -0.048501 -0.050022 0.548417 2 H 0.398241 0.462295 -0.041341 -0.000408 0.002264 -0.040386 3 C 0.268625 -0.041341 5.459576 0.387644 0.391175 -0.078567 4 H -0.048501 -0.000408 0.387644 0.504417 -0.023289 0.000871 5 H -0.050022 0.002264 0.391175 -0.023289 0.500404 0.001898 6 C 0.548417 -0.040386 -0.078567 0.000871 0.001898 5.186044 7 H -0.054784 0.002327 -0.001998 0.000068 0.002352 0.399835 8 H -0.051175 -0.002169 0.002622 -0.000063 0.000054 0.396284 9 C 0.001171 0.000147 -0.091575 0.003915 -0.001471 0.000805 10 H 0.000147 0.000013 -0.000230 -0.000031 0.001937 0.000029 11 C 0.000805 0.000029 0.000752 -0.000048 0.000113 -0.000022 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000008 13 H 0.000055 0.000032 -0.000005 0.000000 0.000005 0.000001 14 C -0.091575 -0.000230 0.246853 -0.044769 -0.041266 0.000752 15 H -0.001471 0.001937 -0.041266 -0.001025 0.002896 0.000113 16 H 0.003915 -0.000031 -0.044769 -0.001524 -0.001025 -0.000048 7 8 9 10 11 12 1 C -0.054784 -0.051175 0.001171 0.000147 0.000805 0.000007 2 H 0.002327 -0.002169 0.000147 0.000013 0.000029 0.000000 3 C -0.001998 0.002622 -0.091575 -0.000230 0.000752 -0.000071 4 H 0.000068 -0.000063 0.003915 -0.000031 -0.000048 0.000001 5 H 0.002352 0.000054 -0.001471 0.001937 0.000113 0.000000 6 C 0.399835 0.396284 0.000805 0.000029 -0.000022 0.000008 7 H 0.471593 -0.021813 0.000055 0.000032 0.000001 0.000000 8 H -0.021813 0.467643 0.000007 0.000000 0.000008 0.000000 9 C 0.000055 0.000007 5.267681 0.398241 0.548417 -0.051175 10 H 0.000032 0.000000 0.398241 0.462295 -0.040386 -0.002169 11 C 0.000001 0.000008 0.548417 -0.040386 5.186044 0.396284 12 H 0.000000 0.000000 -0.051175 -0.002169 0.396284 0.467643 13 H 0.000000 0.000000 -0.054784 0.002327 0.399835 -0.021813 14 C -0.000005 -0.000071 0.268625 -0.041341 -0.078567 0.002622 15 H 0.000005 0.000000 -0.050022 0.002264 0.001898 0.000054 16 H 0.000000 0.000001 -0.048501 -0.000408 0.000871 -0.000063 13 14 15 16 1 C 0.000055 -0.091575 -0.001471 0.003915 2 H 0.000032 -0.000230 0.001937 -0.000031 3 C -0.000005 0.246853 -0.041266 -0.044769 4 H 0.000000 -0.044769 -0.001025 -0.001524 5 H 0.000005 -0.041266 0.002896 -0.001025 6 C 0.000001 0.000752 0.000113 -0.000048 7 H 0.000000 -0.000005 0.000005 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.054784 0.268625 -0.050022 -0.048501 10 H 0.002327 -0.041341 0.002264 -0.000408 11 C 0.399835 -0.078567 0.001898 0.000871 12 H -0.021813 0.002622 0.000054 -0.000063 13 H 0.471593 -0.001998 0.002352 0.000068 14 C -0.001998 5.459576 0.391175 0.387644 15 H 0.002352 0.391175 0.500404 -0.023289 16 H 0.000068 0.387644 -0.023289 0.504417 Mulliken charges: 1 1 C -0.191537 2 H 0.217279 3 C -0.457425 4 H 0.222740 5 H 0.213974 6 C -0.416034 7 H 0.202332 8 H 0.208671 9 C -0.191537 10 H 0.217279 11 C -0.416034 12 H 0.208671 13 H 0.202332 14 C -0.457425 15 H 0.213974 16 H 0.222740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025742 3 C -0.020711 6 C -0.005031 9 C 0.025742 11 C -0.005031 14 C -0.020711 APT charges: 1 1 C -0.479337 2 H 0.421476 3 C -0.914558 4 H 0.501278 5 H 0.382413 6 C -0.904151 7 H 0.396923 8 H 0.595957 9 C -0.479337 10 H 0.421476 11 C -0.904151 12 H 0.595957 13 H 0.396923 14 C -0.914558 15 H 0.382413 16 H 0.501278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057860 3 C -0.030868 6 C 0.088728 9 C -0.057860 11 C 0.088728 14 C -0.030868 Electronic spatial extent (au): = 725.0888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3653 Z= 0.0000 Tot= 0.3653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9549 YY= -38.2196 ZZ= -36.2928 XY= 0.0009 XZ= 0.4188 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1325 YY= 0.6028 ZZ= 2.5297 XY= 0.0009 XZ= 0.4188 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= -0.6415 ZZZ= 0.0000 XYY= -0.0038 XXY= 7.7966 XXZ= -0.0003 XZZ= 0.0003 YZZ= 1.1231 YYZ= 0.0003 XYZ= -0.7783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.7600 YYYY= -257.8324 ZZZZ= -97.8416 XXXY= 0.0668 XXXZ= 31.4438 YYYX= 0.0323 YYYZ= -0.0077 ZZZX= 24.0276 ZZZY= -0.0061 XXYY= -132.4806 XXZZ= -117.8020 YYZZ= -62.4848 XXYZ= -0.0026 YYXZ= 10.4125 ZZXY= 0.0128 N-N= 2.191741092742D+02 E-N=-9.766076554385D+02 KE= 2.312750560798D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.984 0.004 52.289 -5.076 0.001 51.899 This type of calculation cannot be archived. WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 4 minutes 33.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 14:33:31 2014.