Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3380. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ ams_ts_chair_hf321g_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity gench k ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97817 1.20548 -0.25643 C 1.41257 -0.00124 0.27771 H 0.824 1.27802 -1.31711 H 1.30304 2.12464 0.19896 H 1.80439 -0.00177 1.27967 C 0.97609 -1.20682 -0.25707 H 1.2989 -2.12693 0.19779 H 0.8219 -1.2779 -1.31782 C -0.9763 1.20689 0.25647 C -1.41259 0.0009 -0.27772 H -0.82188 1.27884 1.31712 H -1.29973 2.12648 -0.19895 H -1.80428 0.00092 -1.27973 C -0.97795 -1.20533 0.25706 H -1.30236 -2.12485 -0.19787 H -0.82395 -1.27672 1.31778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978172 1.205478 -0.256429 2 6 0 1.412573 -0.001242 0.277711 3 1 0 0.823996 1.278022 -1.317115 4 1 0 1.303044 2.124641 0.198964 5 1 0 1.804388 -0.001772 1.279670 6 6 0 0.976091 -1.206817 -0.257070 7 1 0 1.298904 -2.126931 0.197789 8 1 0 0.821901 -1.277904 -1.317817 9 6 0 -0.976300 1.206888 0.256473 10 6 0 -1.412588 0.000896 -0.277716 11 1 0 -0.821882 1.278840 1.317121 12 1 0 -1.299725 2.126484 -0.198949 13 1 0 -1.804280 0.000921 -1.279726 14 6 0 -0.977954 -1.205325 0.257056 15 1 0 -1.302356 -2.124849 -0.197865 16 1 0 -0.823953 -1.276716 1.317781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 H 1.074284 2.127536 0.000000 4 H 1.076005 2.130158 1.801318 0.000000 5 H 2.121246 1.075844 3.056523 2.437397 0.000000 6 C 2.412296 1.389216 2.705782 3.378385 2.121269 7 H 3.378480 2.130226 3.756884 4.251574 2.437679 8 H 2.705208 2.127081 2.555927 3.756254 3.056262 9 C 2.020652 2.677077 2.392135 2.457842 3.200003 10 C 2.677164 2.879242 2.777357 3.480255 3.574128 11 H 2.391995 2.777007 3.106142 2.545774 2.922099 12 H 2.457717 3.480083 2.545658 2.633011 4.043675 13 H 3.200021 3.574040 2.922366 4.043783 4.424139 14 C 3.146755 2.676725 3.448485 4.036707 3.199329 15 H 4.036746 3.479471 4.165768 5.000375 4.042577 16 H 3.447765 2.776802 4.023071 4.164745 2.921492 6 7 8 9 10 6 C 0.000000 7 H 1.075971 0.000000 8 H 1.074250 1.801511 0.000000 9 C 3.146670 4.036626 3.447624 0.000000 10 C 2.676711 3.479359 2.776702 1.389289 0.000000 11 H 3.448083 4.165323 4.022669 1.074242 2.127342 12 H 4.036535 5.000181 4.164495 1.075951 2.130039 13 H 3.199206 4.042346 2.921245 2.121277 1.075847 14 C 2.020549 2.457021 2.392691 2.412214 1.389193 15 H 2.457154 2.631178 2.546384 3.378345 2.130098 16 H 2.392739 2.546325 3.107284 2.705157 2.127062 11 12 13 14 15 11 H 0.000000 12 H 1.801473 0.000000 13 H 3.056436 2.437349 0.000000 14 C 2.705397 3.378228 2.121213 0.000000 15 H 3.756480 4.251334 2.437468 1.075972 0.000000 16 H 2.555557 3.756142 3.056213 1.074221 1.801495 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): 4.5909759 4.0331421 2.4715399 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566292422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322309 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-12 5.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03227 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50792 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33709 -0.28108 Alpha virt. eigenvalues -- 0.14414 0.20674 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34108 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88000 0.88841 0.89366 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98266 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09168 1.12130 1.14696 1.20023 Alpha virt. eigenvalues -- 1.26122 1.28953 1.29576 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41953 1.43382 Alpha virt. eigenvalues -- 1.45970 1.48860 1.61262 1.62728 1.67684 Alpha virt. eigenvalues -- 1.77712 1.95834 2.00054 2.28233 2.30802 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372966 0.438498 0.397064 0.387646 -0.042377 -0.112862 2 C 0.438498 5.303701 -0.049698 -0.044489 0.407685 0.438407 3 H 0.397064 -0.049698 0.474434 -0.024105 0.002273 0.000554 4 H 0.387646 -0.044489 -0.024105 0.471823 -0.002380 0.003386 5 H -0.042377 0.407685 0.002273 -0.002380 0.468721 -0.042371 6 C -0.112862 0.438407 0.000554 0.003386 -0.042371 5.373099 7 H 0.003385 -0.044466 -0.000042 -0.000062 -0.002376 0.387642 8 H 0.000550 -0.049768 0.001855 -0.000042 0.002275 0.397092 9 C 0.093345 -0.055765 -0.021009 -0.010523 0.000216 -0.018447 10 C -0.055746 -0.052618 -0.006382 0.001081 0.000010 -0.055811 11 H -0.021016 -0.006385 0.000960 -0.000564 0.000397 0.000461 12 H -0.010528 0.001081 -0.000563 -0.000289 -0.000016 0.000187 13 H 0.000216 0.000010 0.000397 -0.000016 0.000004 0.000216 14 C -0.018443 -0.055803 0.000461 0.000187 0.000216 0.093335 15 H 0.000187 0.001082 -0.000011 0.000000 -0.000016 -0.010551 16 H 0.000460 -0.006386 -0.000005 -0.000011 0.000398 -0.020973 7 8 9 10 11 12 1 C 0.003385 0.000550 0.093345 -0.055746 -0.021016 -0.010528 2 C -0.044466 -0.049768 -0.055765 -0.052618 -0.006385 0.001081 3 H -0.000042 0.001855 -0.021009 -0.006382 0.000960 -0.000563 4 H -0.000062 -0.000042 -0.010523 0.001081 -0.000564 -0.000289 5 H -0.002376 0.002275 0.000216 0.000010 0.000397 -0.000016 6 C 0.387642 0.397092 -0.018447 -0.055811 0.000461 0.000187 7 H 0.471713 -0.024071 0.000187 0.001083 -0.000011 0.000000 8 H -0.024071 0.474405 0.000460 -0.006387 -0.000005 -0.000011 9 C 0.000187 0.000460 5.373016 0.438475 0.397080 0.387659 10 C 0.001083 -0.006387 0.438475 5.303737 -0.049726 -0.044501 11 H -0.000011 -0.000005 0.397080 -0.049726 0.474402 -0.024076 12 H 0.000000 -0.000011 0.387659 -0.044501 -0.024076 0.471774 13 H -0.000016 0.000398 -0.042373 0.407689 0.002274 -0.002379 14 C -0.010555 -0.020976 -0.112886 0.438398 0.000555 0.003388 15 H -0.000293 -0.000561 0.003387 -0.044483 -0.000042 -0.000062 16 H -0.000561 0.000957 0.000548 -0.049764 0.001857 -0.000042 13 14 15 16 1 C 0.000216 -0.018443 0.000187 0.000460 2 C 0.000010 -0.055803 0.001082 -0.006386 3 H 0.000397 0.000461 -0.000011 -0.000005 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093335 -0.010551 -0.020973 7 H -0.000016 -0.010555 -0.000293 -0.000561 8 H 0.000398 -0.020976 -0.000561 0.000957 9 C -0.042373 -0.112886 0.003387 0.000548 10 C 0.407689 0.438398 -0.044483 -0.049764 11 H 0.002274 0.000555 -0.000042 0.001857 12 H -0.002379 0.003388 -0.000062 -0.000042 13 H 0.468735 -0.042380 -0.002379 0.002276 14 C -0.042380 5.373133 0.387648 0.397092 15 H -0.002379 0.387648 0.471735 -0.024071 16 H 0.002276 0.397092 -0.024071 0.474399 Mulliken charges: 1 1 C -0.433344 2 C -0.225085 3 H 0.223817 4 H 0.218358 5 H 0.207341 6 C -0.433365 7 H 0.218443 8 H 0.223827 9 C -0.433370 10 C -0.225056 11 H 0.223839 12 H 0.218380 13 H 0.207328 14 C -0.433369 15 H 0.218430 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017744 6 C 0.008906 9 C 0.008850 10 C -0.017728 14 C 0.008886 APT charges: 1 1 C -0.980563 2 C -0.373718 3 H 0.401587 4 H 0.532008 5 H 0.467488 6 C -0.980197 7 H 0.531949 8 H 0.401433 9 C -0.980418 10 C -0.373542 11 H 0.401416 12 H 0.531970 13 H 0.467432 14 C -0.980249 15 H 0.531944 16 H 0.401459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046968 2 C 0.093770 6 C -0.046815 9 C -0.047032 10 C 0.093890 14 C -0.046846 Electronic spatial extent (au): = 569.9060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6430 ZZ= -36.8766 XY= 0.0072 XZ= 2.0250 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4085 YY= 3.3210 ZZ= 2.0875 XY= 0.0072 XZ= 2.0250 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0078 ZZZ= 0.0001 XYY= 0.0004 XXY= 0.0011 XXZ= 0.0002 XZZ= -0.0002 YZZ= 0.0010 YYZ= -0.0014 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6888 YYYY= -308.1998 ZZZZ= -86.4989 XXXY= 0.0493 XXXZ= 13.2368 YYYX= 0.0150 YYYZ= -0.0132 ZZZX= 2.6544 ZZZY= -0.0033 XXYY= -111.4759 XXZZ= -73.4706 YYZZ= -68.8250 XXYZ= -0.0048 YYXZ= 4.0232 ZZXY= 0.0027 N-N= 2.317566292422D+02 E-N=-1.001854162490D+03 KE= 2.312267879930D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.872 0.006 69.190 7.400 -0.006 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013228 0.000013547 -0.000068749 2 6 -0.000026719 0.000075968 -0.000002146 3 1 0.000021198 -0.000046354 0.000023775 4 1 -0.000041648 -0.000004486 0.000030761 5 1 0.000003062 -0.000004761 0.000002828 6 6 -0.000023550 -0.000019739 -0.000007911 7 1 0.000019480 -0.000003402 0.000007639 8 1 -0.000033543 -0.000024583 0.000011781 9 6 -0.000000121 -0.000024255 0.000039607 10 6 0.000044483 0.000079414 -0.000018189 11 1 -0.000032300 -0.000003206 0.000001549 12 1 0.000030509 0.000040946 -0.000014100 13 1 -0.000011182 0.000003246 0.000001941 14 6 -0.000003116 -0.000041928 -0.000013666 15 1 -0.000000941 -0.000016087 -0.000003443 16 1 0.000041157 -0.000024318 0.000008324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079414 RMS 0.000028925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000950 1.201984 -0.259642 2 6 0 1.412580 0.005710 0.277711 3 1 0 0.813444 1.275654 -1.314299 4 1 0 1.302990 2.125765 0.201137 5 1 0 1.804414 0.001118 1.279661 6 6 0 0.953312 -1.210275 -0.253843 7 1 0 1.299025 -2.125804 0.195616 8 1 0 0.832407 -1.280300 -1.320607 9 6 0 -0.999083 1.203427 0.259683 10 6 0 -1.412586 0.007846 -0.277720 11 1 0 -0.811330 1.276456 1.314299 12 1 0 -1.299650 2.127608 -0.201133 13 1 0 -1.804302 0.003811 -1.279720 14 6 0 -0.955179 -1.208817 0.253825 15 1 0 -1.302465 -2.123721 -0.195697 16 1 0 -0.834466 -1.279094 1.320566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374503 0.000000 3 H 1.073726 2.122785 0.000000 4 H 1.075601 2.124266 1.805240 0.000000 5 H 2.111181 1.075852 3.055338 2.434906 0.000000 6 C 2.412736 1.404314 2.706284 3.385033 2.131544 7 H 3.371985 2.136115 3.753072 4.251575 2.440157 8 H 2.704771 2.131911 2.556032 3.760111 3.057487 9 C 2.066357 2.692762 2.401643 2.480660 3.216441 10 C 2.692851 2.879249 2.763520 3.476959 3.574153 11 H 2.401498 2.763166 3.090213 2.535903 2.910293 12 H 2.480517 3.476771 2.535770 2.633545 4.043504 13 H 3.216460 3.574063 2.910562 4.043623 4.424168 14 C 3.146752 2.661190 3.429232 4.027598 3.183023 15 H 4.046000 3.482824 4.157413 5.000401 4.042811 16 H 3.467211 2.790607 4.023041 4.173117 2.933309 6 7 8 9 10 6 C 0.000000 7 H 1.076905 0.000000 8 H 1.075876 1.797649 0.000000 9 C 3.146667 4.045885 3.467070 0.000000 10 C 2.661177 3.482721 2.790507 1.374482 0.000000 11 H 3.428829 4.156973 4.022637 1.073684 2.122594 12 H 4.027417 5.000204 4.172856 1.075548 2.124150 13 H 3.182902 4.042588 2.933061 2.111213 1.075854 14 C 1.974859 2.434274 2.383151 2.412651 1.404290 15 H 2.434398 2.630757 2.556259 3.371843 2.135984 16 H 2.383202 2.556211 3.123182 2.704715 2.131890 11 12 13 14 15 11 H 0.000000 12 H 1.805394 0.000000 13 H 3.055250 2.434859 0.000000 14 C 2.705898 3.384875 2.131487 0.000000 15 H 3.752666 4.251333 2.439946 1.076906 0.000000 16 H 2.555663 3.759998 3.057436 1.075848 1.797630 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): 4.5909103 4.0322954 2.4712030 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7555836727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000001 0.000030 -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=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620551154 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 1.00D-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= 3.10D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 8.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-12 3.96D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.012566380 -0.001223319 -0.002257237 2 6 0.000036837 0.003631617 0.000351339 3 1 -0.000472210 -0.000205501 0.000522212 4 1 0.000019277 -0.000094072 0.000041855 5 1 0.000054117 0.000128558 -0.000012342 6 6 -0.012707868 -0.002348718 0.001542742 7 1 0.000016196 0.000190634 -0.000158408 8 1 0.000364576 -0.000092368 0.000264409 9 6 -0.012555256 -0.001242501 0.002228664 10 6 -0.000014874 0.003634074 -0.000371490 11 1 0.000460924 -0.000163065 -0.000497204 12 1 -0.000029528 -0.000048859 -0.000025418 13 1 -0.000062054 0.000136658 0.000017094 14 6 0.012677664 -0.002389672 -0.001564186 15 1 0.000003020 0.000177931 0.000162514 16 1 -0.000357202 -0.000091397 -0.000244543 ------------------------------------------------------------------- Cartesian Forces: Max 0.012707868 RMS 0.003805654 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 = 0.000006104 at pt 1 Maximum DWI gradient std dev = 0.024068717 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023715 1.199285 -0.263043 2 6 0 1.412521 0.012284 0.278147 3 1 0 0.802248 1.272688 -1.310185 4 1 0 1.304933 2.126695 0.202392 5 1 0 1.805989 0.003768 1.279401 6 6 0 0.930366 -1.214153 -0.250453 7 1 0 1.299703 -2.124376 0.193101 8 1 0 0.840049 -1.282571 -1.321510 9 6 0 -1.021853 1.200790 0.263084 10 6 0 -1.412504 0.014425 -0.278167 11 1 0 -0.800264 1.273765 1.310227 12 1 0 -1.301638 2.128671 -0.202274 13 1 0 -1.805966 0.006542 -1.279427 14 6 0 -0.932248 -1.212753 0.250427 15 1 0 -1.302960 -2.122403 -0.193147 16 1 0 -0.842056 -1.281321 1.321483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361260 0.000000 3 H 1.072819 2.117510 0.000000 4 H 1.075083 2.118502 1.808289 0.000000 5 H 2.102462 1.075825 3.053458 2.432658 0.000000 6 C 2.415275 1.419873 2.706256 3.392143 2.142545 7 H 3.366148 2.141325 3.747982 4.251084 2.442410 8 H 2.704384 2.136182 2.555563 3.763175 3.058176 9 C 2.112146 2.709050 2.409914 2.504979 3.234572 10 C 2.709111 2.879280 2.748347 3.475210 3.575587 11 H 2.409901 2.748261 3.071579 2.527181 2.899379 12 H 2.504939 3.475134 2.527154 2.637797 4.045729 13 H 3.234620 3.575574 2.899457 4.045804 4.426492 14 C 3.147597 2.645642 3.409018 4.019851 3.168067 15 H 4.056096 3.486093 4.148050 5.001239 4.044078 16 H 3.485001 2.800907 4.019002 4.180491 2.943700 6 7 8 9 10 6 C 0.000000 7 H 1.077802 0.000000 8 H 1.077033 1.792753 0.000000 9 C 3.147512 4.056014 3.484924 0.000000 10 C 2.645601 3.486062 2.800849 1.361258 0.000000 11 H 3.408891 4.147914 4.018895 1.072816 2.117491 12 H 4.019780 5.001170 4.180441 1.075081 2.118511 13 H 3.168027 4.044049 2.943634 2.102475 1.075824 14 C 1.928785 2.411627 2.369999 2.415239 1.419867 15 H 2.411628 2.631169 2.563398 3.366123 2.141322 16 H 2.370016 2.563419 3.132873 2.704332 2.136176 11 12 13 14 15 11 H 0.000000 12 H 1.808286 0.000000 13 H 3.053456 2.432702 0.000000 14 C 2.706172 3.392124 2.142550 0.000000 15 H 3.747905 4.251084 2.442422 1.077798 0.000000 16 H 2.555452 3.763124 3.058177 1.077032 1.792751 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): 4.5884420 4.0301933 2.4694281 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7408714317 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= -0.000001 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000045 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623975265 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 9.43D-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= 2.99D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 7.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 5.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-12 3.96D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.022690579 -0.001880155 -0.003943434 2 6 0.000008780 0.005634089 0.000696803 3 1 -0.000831749 -0.000255930 0.000670679 4 1 0.000345414 -0.000023961 -0.000006465 5 1 0.000161059 0.000214438 -0.000034564 6 6 -0.022914103 -0.003811902 0.003369527 7 1 -0.000087280 0.000255870 -0.000246930 8 1 0.000529368 -0.000138468 0.000219417 9 6 -0.022697078 -0.001838611 0.003941752 10 6 0.000000747 0.005638429 -0.000694622 11 1 0.000830369 -0.000255141 -0.000668289 12 1 -0.000346412 -0.000023101 0.000005557 13 1 -0.000161293 0.000215273 0.000034971 14 6 0.022912537 -0.003846464 -0.003371538 15 1 0.000087742 0.000253379 0.000245977 16 1 -0.000528679 -0.000137746 -0.000218841 ------------------------------------------------------------------- Cartesian Forces: Max 0.022914103 RMS 0.006828814 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 = 0.000017092 at pt 18 Maximum DWI gradient std dev = 0.017247233 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.62866 # 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 1.046649 1.197340 -0.266738 2 6 0 1.412455 0.017866 0.278836 3 1 0 0.791972 1.270085 -1.305610 4 1 0 1.310746 2.127525 0.202279 5 1 0 1.808444 0.005933 1.279008 6 6 0 0.907271 -1.217815 -0.246785 7 1 0 1.298562 -2.122829 0.190795 8 1 0 0.845323 -1.284268 -1.321216 9 6 0 -1.044793 1.198886 0.266779 10 6 0 -1.412429 0.020010 -0.278854 11 1 0 -0.790003 1.271163 1.305656 12 1 0 -1.307457 2.129511 -0.202168 13 1 0 -1.808422 0.008717 -1.279030 14 6 0 -0.909155 -1.216451 0.246757 15 1 0 -1.301814 -2.120863 -0.190843 16 1 0 -0.847325 -1.283012 1.321188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350046 0.000000 3 H 1.072105 2.112706 0.000000 4 H 1.074694 2.113497 1.810541 0.000000 5 H 2.095021 1.075775 3.051483 2.430679 0.000000 6 C 2.419256 1.434712 2.706299 3.399375 2.153536 7 H 3.361000 2.145530 3.742690 4.250387 2.444548 8 H 2.703856 2.139476 2.554958 3.765367 3.058330 9 C 2.158419 2.726357 2.418921 2.532804 3.254029 10 C 2.726411 2.879408 2.734282 3.476894 3.577870 11 H 2.418918 2.734216 3.053090 2.522686 2.890233 12 H 2.532771 3.476829 2.522657 2.649258 4.051211 13 H 3.254073 3.577860 2.890295 4.051276 4.430043 14 C 3.148847 2.629533 3.389180 4.013990 3.153587 15 H 4.065895 3.487408 4.138257 5.002880 4.044431 16 H 3.501541 2.808093 4.013187 4.188196 2.952333 6 7 8 9 10 6 C 0.000000 7 H 1.078719 0.000000 8 H 1.078265 1.787397 0.000000 9 C 3.148769 4.065819 3.501474 0.000000 10 C 2.629495 3.487377 2.808043 1.350045 0.000000 11 H 3.389074 4.138140 4.013101 1.072105 2.112692 12 H 4.013927 5.002815 4.188152 1.074693 2.113503 13 H 3.153553 4.044406 2.952279 2.095032 1.075775 14 C 1.882283 2.387189 2.354004 2.419226 1.434708 15 H 2.387190 2.628232 2.566677 3.360984 2.145534 16 H 2.354017 2.566694 3.138050 2.703811 2.139472 11 12 13 14 15 11 H 0.000000 12 H 1.810540 0.000000 13 H 3.051483 2.430713 0.000000 14 C 2.706231 3.399359 2.153542 0.000000 15 H 3.742632 4.250393 2.444567 1.078719 0.000000 16 H 2.554865 3.765322 3.058333 1.078265 1.787398 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): 4.5850613 4.0261903 2.4665495 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7184858763 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 0.000010 0.000000 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628970435 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 8.60D-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= 2.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-12 3.89D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029238590 -0.001603061 -0.005336834 2 6 -0.000097694 0.006012454 0.001172186 3 1 -0.000921852 -0.000291453 0.000777007 4 1 0.000879324 0.000031901 -0.000125112 5 1 0.000313206 0.000203448 -0.000058511 6 6 -0.029384775 -0.004478653 0.004781232 7 1 -0.000286947 0.000273352 -0.000259435 8 1 0.000354839 -0.000153127 0.000301853 9 6 -0.029244746 -0.001552915 0.005337020 10 6 0.000106940 0.006014585 -0.001169470 11 1 0.000920668 -0.000291477 -0.000776794 12 1 -0.000879364 0.000033379 0.000124263 13 1 -0.000313175 0.000204300 0.000058823 14 6 0.029381603 -0.004522899 -0.004783372 15 1 0.000287893 0.000272853 0.000259170 16 1 -0.000354508 -0.000152687 -0.000302027 ------------------------------------------------------------------- Cartesian Forces: Max 0.029384775 RMS 0.008739344 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 = 0.000017516 at pt 28 Maximum DWI gradient std dev = 0.010876524 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94293 # 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 1.069771 1.196163 -0.270785 2 6 0 1.412303 0.022340 0.279781 3 1 0 0.783494 1.267790 -1.300881 4 1 0 1.321135 2.128331 0.200674 5 1 0 1.811889 0.007327 1.278427 6 6 0 0.884193 -1.221127 -0.242799 7 1 0 1.295309 -2.121268 0.188920 8 1 0 0.847351 -1.285610 -1.319667 9 6 0 -1.067920 1.197748 0.270826 10 6 0 -1.412270 0.024485 -0.279796 11 1 0 -0.781536 1.268864 1.300928 12 1 0 -1.317845 2.130334 -0.200569 13 1 0 -1.811867 0.010119 -1.278447 14 6 0 -0.886080 -1.219797 0.242769 15 1 0 -1.298554 -2.119306 -0.188971 16 1 0 -0.849350 -1.284352 1.319637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341011 0.000000 3 H 1.071533 2.108325 0.000000 4 H 1.074428 2.109447 1.812251 0.000000 5 H 2.089050 1.075727 3.049458 2.429208 0.000000 6 C 2.424564 1.448516 2.706360 3.406824 2.164220 7 H 3.356716 2.148720 3.737268 4.249693 2.446384 8 H 2.703483 2.141994 2.554267 3.767081 3.058123 9 C 2.205237 2.744662 2.429589 2.564857 3.275006 10 C 2.744711 2.879469 2.722095 3.482603 3.580999 11 H 2.429589 2.722038 3.036236 2.523978 2.884066 12 H 2.564824 3.482540 2.523945 2.669311 4.060767 13 H 3.275045 3.580991 2.884118 4.060828 4.435000 14 C 3.150548 2.612822 3.370226 4.010428 3.139659 15 H 4.075290 3.486420 4.128400 5.005698 4.043598 16 H 3.516450 2.811373 4.005836 4.196366 2.958433 6 7 8 9 10 6 C 0.000000 7 H 1.079653 0.000000 8 H 1.079426 1.781804 0.000000 9 C 3.150478 4.075221 3.516390 0.000000 10 C 2.612788 3.486393 2.811328 1.341010 0.000000 11 H 3.370133 4.128298 4.005762 1.071533 2.108315 12 H 4.010367 5.005636 4.196323 1.074427 2.109453 13 H 3.139629 4.043577 2.958386 2.089059 1.075727 14 C 1.835660 2.360934 2.334592 2.424536 1.448513 15 H 2.360934 2.621246 2.564845 3.356702 2.148725 16 H 2.334604 2.564861 3.137630 2.703442 2.141990 11 12 13 14 15 11 H 0.000000 12 H 1.812250 0.000000 13 H 3.049459 2.429237 0.000000 14 C 2.706301 3.406809 2.164226 0.000000 15 H 3.737218 4.249699 2.446405 1.079653 0.000000 16 H 2.554185 3.767041 3.058126 1.079426 1.781805 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): 4.5808399 4.0200353 2.4625374 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6856323634 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634838424 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 7.73D-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= 2.68D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 4.07D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032429950 -0.000875044 -0.006269568 2 6 -0.000274748 0.005139665 0.001598670 3 1 -0.000773858 -0.000257722 0.000796033 4 1 0.001563012 0.000066436 -0.000310023 5 1 0.000461223 0.000112605 -0.000086907 6 6 -0.032037930 -0.004326330 0.005699681 7 1 -0.000571512 0.000263040 -0.000217157 8 1 0.000002033 -0.000127594 0.000401028 9 6 -0.032434565 -0.000821110 0.006269580 10 6 0.000282239 0.005141096 -0.001596007 11 1 0.000772916 -0.000257828 -0.000795934 12 1 -0.001562896 0.000068893 0.000309320 13 1 -0.000461201 0.000113567 0.000087154 14 6 0.032034835 -0.004374160 -0.005701530 15 1 0.000572243 0.000262241 0.000216869 16 1 -0.000001741 -0.000127754 -0.000401210 ------------------------------------------------------------------- Cartesian Forces: Max 0.032434565 RMS 0.009581619 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 = 0.000014770 at pt 33 Maximum DWI gradient std dev = 0.007880137 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25718 # 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 1.093141 1.195642 -0.275168 2 6 0 1.412025 0.025688 0.280947 3 1 0 0.777406 1.266072 -1.296249 4 1 0 1.337013 2.129061 0.197383 5 1 0 1.816317 0.007700 1.277613 6 6 0 0.861465 -1.223950 -0.238559 7 1 0 1.289703 -2.119818 0.187568 8 1 0 0.846072 -1.286538 -1.317091 9 6 0 -1.091293 1.197266 0.275209 10 6 0 -1.411988 0.027834 -0.280960 11 1 0 -0.775454 1.267145 1.296295 12 1 0 -1.333722 2.131089 -0.197284 13 1 0 -1.816295 0.010500 -1.277631 14 6 0 -0.863354 -1.222654 0.238528 15 1 0 -1.292944 -2.117864 -0.187622 16 1 0 -0.848069 -1.285283 1.317059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334070 0.000000 3 H 1.071100 2.104481 0.000000 4 H 1.074266 2.106368 1.813517 0.000000 5 H 2.084543 1.075694 3.047556 2.428333 0.000000 6 C 2.430934 1.461026 2.706655 3.414509 2.174277 7 H 3.353362 2.151018 3.732079 4.249154 2.447826 8 H 2.703306 2.143820 2.553618 3.768417 3.057599 9 C 2.252703 2.763916 2.442590 2.602108 3.297586 10 C 2.763961 2.879374 2.712469 3.492989 3.584899 11 H 2.442593 2.712419 3.022029 2.532395 2.881636 12 H 2.602074 3.492928 2.532358 2.699739 4.075150 13 H 3.297622 3.584891 2.881682 4.075207 4.441300 14 C 3.152763 2.595671 3.352818 4.009651 3.126356 15 H 4.084163 3.482991 4.119031 5.010116 4.041340 16 H 3.529657 2.810730 3.997619 4.205473 2.961809 6 7 8 9 10 6 C 0.000000 7 H 1.080533 0.000000 8 H 1.080456 1.776277 0.000000 9 C 3.152699 4.084100 3.529601 0.000000 10 C 2.595640 3.482967 2.810689 1.334069 0.000000 11 H 3.352736 4.118941 3.997554 1.071100 2.104472 12 H 4.009593 5.010058 4.205430 1.074266 2.106373 13 H 3.126330 4.041322 2.961767 2.084551 1.075694 14 C 1.789585 2.333057 2.312179 2.430908 1.461023 15 H 2.333057 2.609758 2.557771 3.353351 2.151024 16 H 2.312189 2.557786 3.131911 2.703269 2.143816 11 12 13 14 15 11 H 0.000000 12 H 1.813516 0.000000 13 H 3.047557 2.428358 0.000000 14 C 2.706603 3.414494 2.174282 0.000000 15 H 3.732036 4.249159 2.447846 1.080533 0.000000 16 H 2.553546 3.768381 3.057603 1.080456 1.776279 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): 4.5762423 4.0110091 2.4573186 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6400243904 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640991400 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 6.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 6.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 4.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-12 3.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033099332 -0.000178230 -0.006698809 2 6 -0.000479979 0.003721031 0.001859238 3 1 -0.000471069 -0.000166121 0.000741481 4 1 0.002273970 0.000070334 -0.000510346 5 1 0.000579528 -0.000025108 -0.000119394 6 6 -0.031434793 -0.003574760 0.006024507 7 1 -0.000841696 0.000225154 -0.000148889 8 1 -0.000371568 -0.000077844 0.000467438 9 6 -0.033102450 -0.000123974 0.006698745 10 6 0.000485118 0.003721827 -0.001856780 11 1 0.000470394 -0.000165971 -0.000741420 12 1 -0.002273841 0.000073881 0.000509756 13 1 -0.000579657 -0.000024034 0.000119590 14 6 0.031432544 -0.003621591 -0.006026143 15 1 0.000842281 0.000223993 0.000148622 16 1 0.000371887 -0.000078585 -0.000467598 ------------------------------------------------------------------- Cartesian Forces: Max 0.033102450 RMS 0.009581140 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= -0.0033145771 Current lowest Hessian eigenvalue = 0.0004390862 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006453020 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57141 # 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 1.116909 1.195584 -0.279839 2 6 0 1.411615 0.027995 0.282274 3 1 0 0.774166 1.265204 -1.291908 4 1 0 1.359131 2.129548 0.192319 5 1 0 1.821707 0.006856 1.276494 6 6 0 0.839570 -1.226168 -0.234214 7 1 0 1.281934 -2.118566 0.186714 8 1 0 0.841857 -1.286980 -1.313819 9 6 0 -1.115062 1.197246 0.279879 10 6 0 -1.411574 0.030142 -0.282286 11 1 0 -0.772219 1.266279 1.291955 12 1 0 -1.355839 2.131611 -0.192225 13 1 0 -1.821687 0.009666 -1.276510 14 6 0 -0.841460 -1.224905 0.234182 15 1 0 -1.285171 -2.116622 -0.186770 16 1 0 -0.843851 -1.285734 1.313785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328941 0.000000 3 H 1.070796 2.101208 0.000000 4 H 1.074195 2.104132 1.814443 0.000000 5 H 2.081342 1.075683 3.045893 2.428010 0.000000 6 C 2.438007 1.472046 2.707384 3.422383 2.183387 7 H 3.350894 2.152596 3.727472 4.248819 2.448753 8 H 2.703311 2.145064 2.553176 3.769442 3.056769 9 C 2.301083 2.784107 2.458519 2.645465 3.321880 10 C 2.784149 2.879084 2.705951 3.508498 3.589491 11 H 2.458523 2.705907 3.011254 2.548937 2.883546 12 H 2.645431 3.508440 2.548898 2.742068 4.094938 13 H 3.321912 3.589483 2.883586 4.094992 4.448838 14 C 3.155660 2.578453 3.337640 4.012070 3.113858 15 H 4.092598 3.477361 4.110832 5.016572 4.037696 16 H 3.541349 2.806604 3.989348 4.216036 2.962664 6 7 8 9 10 6 C 0.000000 7 H 1.081314 0.000000 8 H 1.081319 1.771101 0.000000 9 C 3.155601 4.092540 3.541297 0.000000 10 C 2.578425 3.477340 2.806567 1.328940 0.000000 11 H 3.337566 4.110751 3.989289 1.070796 2.101201 12 H 4.012015 5.016517 4.215994 1.074194 2.104136 13 H 3.113834 4.037680 2.962626 2.081349 1.075683 14 C 1.745067 2.304276 2.287731 2.437983 1.472043 15 H 2.304275 2.594133 2.546132 3.350883 2.152602 16 H 2.287740 2.546146 3.121845 2.703277 2.145060 11 12 13 14 15 11 H 0.000000 12 H 1.814442 0.000000 13 H 3.045894 2.428032 0.000000 14 C 2.707337 3.422368 2.183392 0.000000 15 H 3.727434 4.248824 2.448772 1.081313 0.000000 16 H 2.553111 3.769409 3.056772 1.081319 1.771102 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): 4.5719224 3.9979320 2.4507029 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5769354597 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646999549 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 6.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 9.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 4.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-12 3.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032117439 0.000228767 -0.006662534 2 6 -0.000618512 0.002295480 0.001915326 3 1 -0.000106573 -0.000040796 0.000640207 4 1 0.002897784 0.000030857 -0.000683765 5 1 0.000655956 -0.000173403 -0.000153822 6 6 -0.028300410 -0.002507656 0.005724607 7 1 -0.001006820 0.000175279 -0.000087003 8 1 -0.000643140 -0.000015581 0.000473399 9 6 -0.032119567 0.000281014 0.006662429 10 6 0.000621450 0.002295822 -0.001913119 11 1 0.000106188 -0.000040245 -0.000640165 12 1 -0.002897747 0.000035366 0.000683274 13 1 -0.000656280 -0.000172260 0.000153982 14 6 0.028299448 -0.002549789 -0.005726050 15 1 0.001007273 0.000173876 0.000086769 16 1 0.000643512 -0.000016730 -0.000473534 ------------------------------------------------------------------- Cartesian Forces: Max 0.032119567 RMS 0.008983536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008716 at pt 33 Maximum DWI gradient std dev = 0.005515083 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88562 # 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 1.141332 1.195759 -0.284739 2 6 0 1.411132 0.029402 0.283691 3 1 0 0.774139 1.265425 -1.287992 4 1 0 1.388079 2.129505 0.185499 5 1 0 1.828042 0.004668 1.274998 6 6 0 0.819158 -1.227688 -0.230001 7 1 0 1.272638 -2.117519 0.186196 8 1 0 0.835462 -1.286833 -1.310264 9 6 0 -1.139487 1.197461 0.284779 10 6 0 -1.411089 0.031549 -0.283701 11 1 0 -0.772194 1.266506 1.288039 12 1 0 -1.384787 2.131613 -0.185409 13 1 0 -1.828026 0.007489 -1.275013 14 6 0 -0.821048 -1.226455 0.229968 15 1 0 -1.275871 -2.115588 -0.186254 16 1 0 -0.837452 -1.285598 1.310229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325252 0.000000 3 H 1.070608 2.098500 0.000000 4 H 1.074192 2.102524 1.815140 0.000000 5 H 2.079194 1.075693 3.044526 2.428067 0.000000 6 C 2.445381 1.481414 2.708687 3.430314 2.191248 7 H 3.349154 2.153591 3.723713 4.248593 2.449009 8 H 2.703428 2.145824 2.553092 3.770154 3.055613 9 C 2.350849 2.805356 2.477942 2.695765 3.348062 10 C 2.805395 2.878692 2.703012 3.529435 3.594751 11 H 2.477946 2.702972 3.004511 2.574324 2.890265 12 H 2.695731 3.529378 2.574283 2.797563 4.120553 13 H 3.348091 3.594744 2.890300 4.120604 4.457511 14 C 3.159585 2.561775 3.325401 4.018045 3.102488 15 H 4.100926 3.470132 4.104585 5.025500 4.032992 16 H 3.551991 2.799846 3.981921 4.228586 2.961569 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082004 1.766508 0.000000 9 C 3.159531 4.100873 3.551944 0.000000 10 C 2.561750 3.470113 2.799813 1.325251 0.000000 11 H 3.325334 4.104512 3.981869 1.070608 2.098494 12 H 4.017992 5.025447 4.228543 1.074192 2.102528 13 H 3.102466 4.032977 2.961534 2.079200 1.075692 14 C 1.703481 2.275836 2.262738 2.445359 1.481411 15 H 2.275836 2.575582 2.531395 3.349145 2.153596 16 H 2.262746 2.531408 3.108959 2.703397 2.145821 11 12 13 14 15 11 H 0.000000 12 H 1.815139 0.000000 13 H 3.044527 2.428086 0.000000 14 C 2.708645 3.430300 2.191253 0.000000 15 H 3.723680 4.248597 2.449026 1.081971 0.000000 16 H 2.553034 3.770124 3.055616 1.082004 1.766510 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): 4.5685954 3.9790572 2.4423074 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4849124910 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000033 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652574197 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 5.76D-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= 2.30D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-12 3.65D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.030155841 0.000308095 -0.006253642 2 6 -0.000574107 0.001139141 0.001786656 3 1 0.000250176 0.000091300 0.000518722 4 1 0.003350105 -0.000056124 -0.000803032 5 1 0.000688631 -0.000302529 -0.000184657 6 6 -0.023388739 -0.001371359 0.004859269 7 1 -0.001016980 0.000130225 -0.000053808 8 1 -0.000753916 0.000051821 0.000417209 9 6 -0.030157533 0.000356931 0.006253517 10 6 0.000575361 0.001139360 -0.001784718 11 1 -0.000250281 0.000092272 -0.000518697 12 1 -0.003350250 -0.000050916 0.000802629 13 1 -0.000689139 -0.000301373 0.000184790 14 6 0.023389158 -0.001406159 -0.004860526 15 1 0.001017326 0.000128799 0.000053608 16 1 0.000754347 0.000050517 -0.000417320 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157533 RMS 0.008012132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005026466 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19978 # 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 1.166718 1.195948 -0.289803 2 6 0 1.410749 0.030061 0.285119 3 1 0 0.777670 1.266918 -1.284598 4 1 0 1.424196 2.128541 0.177057 5 1 0 1.835300 0.001090 1.273087 6 6 0 0.801062 -1.228441 -0.226236 7 1 0 1.262852 -2.116610 0.185722 8 1 0 0.827937 -1.285947 -1.306892 9 6 0 -1.164875 1.197692 0.289844 10 6 0 -1.410706 0.032208 -0.285127 11 1 0 -0.775725 1.268011 1.284646 12 1 0 -1.420907 2.130705 -0.176971 13 1 0 -1.835290 0.003923 -1.273101 14 6 0 -0.802951 -1.227235 0.226202 15 1 0 -1.266083 -2.114693 -0.185782 16 1 0 -0.829923 -1.284725 1.306856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322641 0.000000 3 H 1.070520 2.096334 0.000000 4 H 1.074236 2.101303 1.815716 0.000000 5 H 2.077815 1.075716 3.043461 2.428237 0.000000 6 C 2.452633 1.488969 2.710626 3.438062 2.197581 7 H 3.347896 2.154054 3.720955 4.248225 2.448410 8 H 2.703525 2.146170 2.553458 3.770459 3.054101 9 C 2.402565 2.827936 2.501427 2.753632 3.376340 10 C 2.827972 2.878505 2.704152 3.555966 3.600771 11 H 2.501433 2.704115 3.002341 2.609007 2.902184 12 H 2.753598 3.555911 2.608966 2.867045 4.152205 13 H 3.376367 3.600764 2.902214 4.152253 4.467248 14 C 3.165071 2.546514 3.316878 4.027882 3.092753 15 H 4.109706 3.462246 4.101173 5.037290 4.027829 16 H 3.562252 2.791634 3.976289 4.243570 2.959370 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082518 1.762682 0.000000 9 C 3.165022 4.109659 3.562208 0.000000 10 C 2.546492 3.462229 2.791605 1.322640 0.000000 11 H 3.316819 4.101108 3.976242 1.070520 2.096329 12 H 4.027832 5.037240 4.243528 1.074235 2.101306 13 H 3.092733 4.027816 2.959338 2.077820 1.075715 14 C 1.666602 2.249482 2.239112 2.452612 1.488966 15 H 2.249482 2.556077 2.515676 3.347888 2.154059 16 H 2.239119 2.515687 3.095187 2.703498 2.146167 11 12 13 14 15 11 H 0.000000 12 H 1.815716 0.000000 13 H 3.043462 2.428254 0.000000 14 C 2.710589 3.438048 2.197585 0.000000 15 H 3.720926 4.248229 2.448426 1.082498 0.000000 16 H 2.553407 3.770433 3.054104 1.082518 1.762683 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): 4.5669479 3.9521456 2.4315448 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3431210965 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657550217 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 5.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-12 3.54D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027670386 0.000153053 -0.005582338 2 6 -0.000250450 0.000338272 0.001522578 3 1 0.000557372 0.000206224 0.000395579 4 1 0.003578579 -0.000182042 -0.000855965 5 1 0.000682306 -0.000392898 -0.000204492 6 6 -0.017559651 -0.000353247 0.003602496 7 1 -0.000876295 0.000099523 -0.000057138 8 1 -0.000709169 0.000118760 0.000315228 9 6 -0.027672041 0.000197726 0.005582205 10 6 0.000250623 0.000338832 -0.001520913 11 1 -0.000557238 0.000207565 -0.000395570 12 1 -0.003578970 -0.000176483 0.000855639 13 1 -0.000682949 -0.000391781 0.000204607 14 6 0.017561276 -0.000379342 -0.003603569 15 1 0.000876565 0.000098295 0.000056970 16 1 0.000709655 0.000117542 -0.000315318 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672041 RMS 0.006882980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004928349 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51383 # 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 1.193251 1.195966 -0.294928 2 6 0 1.410789 0.030128 0.286467 3 1 0 0.785074 1.269758 -1.281816 4 1 0 1.467167 2.126239 0.167331 5 1 0 1.843413 -0.003800 1.270797 6 6 0 0.786189 -1.228399 -0.223270 7 1 0 1.253865 -2.115725 0.184899 8 1 0 0.820455 -1.284146 -1.304172 9 6 0 -1.191409 1.197752 0.294969 10 6 0 -1.410746 0.032276 -0.286474 11 1 0 -0.783126 1.270866 1.281864 12 1 0 -1.463883 2.128470 -0.167248 13 1 0 -1.843411 -0.000954 -1.270810 14 6 0 -0.788076 -1.227215 0.223235 15 1 0 -1.257093 -2.113821 -0.184960 16 1 0 -0.822435 -1.282936 1.304135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320804 0.000000 3 H 1.070515 2.094687 0.000000 4 H 1.074301 2.100251 1.816271 0.000000 5 H 2.076932 1.075742 3.042675 2.428223 0.000000 6 C 2.459345 1.494606 2.713173 3.445272 2.202181 7 H 3.346821 2.153979 3.719209 4.247361 2.446829 8 H 2.703425 2.146145 2.554246 3.770184 3.052244 9 C 2.456539 2.852167 2.529411 2.818937 3.406775 10 C 2.852201 2.879120 2.709925 3.587897 3.607762 11 H 2.529417 2.709892 3.005280 2.652860 2.919522 12 H 2.818905 3.587846 2.652820 2.950085 4.189601 13 H 3.406799 3.607755 2.919548 4.189646 4.477996 14 C 3.172689 2.533756 3.312831 4.041646 3.085266 15 H 4.119584 3.454903 4.101480 5.052110 4.023004 16 H 3.572807 2.783357 3.973346 4.261113 2.957034 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082881 1.759744 0.000000 9 C 3.172645 4.119541 3.572768 0.000000 10 C 2.533736 3.454889 2.783332 1.320803 0.000000 11 H 3.312779 4.101423 3.973303 1.070515 2.094683 12 H 4.041600 5.052064 4.261073 1.074300 2.100254 13 H 3.085248 4.022992 2.957005 2.076937 1.075742 14 C 1.636362 2.227206 2.218916 2.459327 1.494603 15 H 2.227205 2.538053 2.501440 3.346814 2.153984 16 H 2.218921 2.501450 3.082589 2.703401 2.146143 11 12 13 14 15 11 H 0.000000 12 H 1.816271 0.000000 13 H 3.042676 2.428237 0.000000 14 C 2.713140 3.445259 2.202185 0.000000 15 H 3.719184 4.247365 2.446843 1.082899 0.000000 16 H 2.554202 3.770161 3.052247 1.082881 1.759745 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): 4.5675444 3.9150749 2.4177837 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1245997315 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000067 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661881717 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.30D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024970170 -0.000098839 -0.004760073 2 6 0.000374189 -0.000128855 0.001184008 3 1 0.000793021 0.000285899 0.000281760 4 1 0.003566127 -0.000323487 -0.000842878 5 1 0.000646639 -0.000436205 -0.000207153 6 6 -0.011856291 0.000424233 0.002240985 7 1 -0.000642882 0.000083323 -0.000090434 8 1 -0.000564858 0.000178756 0.000196283 9 6 -0.024971964 -0.000058631 0.004759943 10 6 -0.000374566 -0.000127466 -0.001182614 11 1 -0.000792715 0.000287520 -0.000281765 12 1 -0.003566781 -0.000317958 0.000842623 13 1 -0.000647352 -0.000435166 0.000207256 14 6 0.011858773 0.000406665 -0.002241878 15 1 0.000643105 0.000082434 0.000090292 16 1 0.000565384 0.000177776 -0.000196354 ------------------------------------------------------------------- Cartesian Forces: Max 0.024971964 RMS 0.005807199 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 = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005027615 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82778 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220790 1.195693 -0.299944 2 6 0 1.411691 0.029759 0.287638 3 1 0 0.796454 1.273806 -1.279727 4 1 0 1.515484 2.122333 0.156933 5 1 0 1.852214 -0.009743 1.268277 6 6 0 0.775089 -1.227607 -0.221348 7 1 0 1.246768 -2.114770 0.183336 8 1 0 0.813980 -1.281307 -1.302439 9 6 0 -1.218950 1.197523 0.299985 10 6 0 -1.411648 0.031909 -0.287644 11 1 0 -0.794501 1.274937 1.279774 12 1 0 -1.512208 2.124638 -0.156853 13 1 0 -1.852221 -0.006883 -1.268288 14 6 0 -0.776974 -1.226439 0.221312 15 1 0 -1.249993 -2.112875 -0.183400 16 1 0 -0.815952 -1.280109 1.302401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319507 0.000000 3 H 1.070578 2.093515 0.000000 4 H 1.074357 2.099220 1.816864 0.000000 5 H 2.076317 1.075767 3.042114 2.427801 0.000000 6 C 2.465199 1.498431 2.716190 3.451576 2.205079 7 H 3.345654 2.153389 3.718304 4.245697 2.444341 8 H 2.702964 2.145808 2.555274 3.769169 3.050145 9 C 2.512419 2.878211 2.561867 2.890132 3.439060 10 C 2.878241 2.881353 2.720708 3.624310 3.615995 11 H 2.561872 2.720678 3.013667 2.704604 2.942047 12 H 2.890102 3.624262 2.704566 3.043910 4.231538 13 H 3.439081 3.615988 2.942070 4.231578 4.489656 14 C 3.182686 2.524418 3.313611 4.058790 3.080440 15 H 4.130977 3.449249 4.106031 5.069583 4.019231 16 H 3.584051 2.776308 3.973628 4.280689 2.955351 6 7 8 9 10 6 C 0.000000 7 H 1.083194 0.000000 8 H 1.083122 1.757695 0.000000 9 C 3.182646 4.130939 3.584015 0.000000 10 C 2.524400 3.449236 2.776286 1.319506 0.000000 11 H 3.313565 4.105980 3.973590 1.070578 2.093511 12 H 4.058748 5.069542 4.280651 1.074357 2.099222 13 H 3.080424 4.019221 2.955326 2.076321 1.075767 14 C 1.613954 2.210453 2.203624 2.465183 1.498428 15 H 2.210453 2.523552 2.490731 3.345648 2.153392 16 H 2.203629 2.490738 3.072762 2.702944 2.145807 11 12 13 14 15 11 H 0.000000 12 H 1.816863 0.000000 13 H 3.042114 2.427814 0.000000 14 C 2.716162 3.451564 2.205082 0.000000 15 H 3.718283 4.245701 2.444354 1.083193 0.000000 16 H 2.555236 3.769150 3.050148 1.083122 1.757696 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): 4.5706859 3.8671345 2.4007383 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8098074118 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665623681 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-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= 2.05D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-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 0.022280349 -0.000332624 -0.003899529 2 6 0.001195354 -0.000349180 0.000834857 3 1 0.000948271 0.000321952 0.000184527 4 1 0.003344509 -0.000444363 -0.000774281 5 1 0.000594815 -0.000437284 -0.000191612 6 6 -0.007271817 0.000924281 0.001080446 7 1 -0.000406006 0.000075355 -0.000136931 8 1 -0.000400129 0.000224731 0.000091887 9 6 -0.022282274 -0.000296842 0.003899408 10 6 -0.001195921 -0.000346641 -0.000833719 11 1 -0.000947872 0.000323743 -0.000184547 12 1 -0.003345383 -0.000439195 0.000774090 13 1 -0.000595534 -0.000436344 0.000191708 14 6 0.007274763 0.000913577 -0.001081171 15 1 0.000406198 0.000074812 0.000136811 16 1 0.000400676 0.000224021 -0.000091943 ------------------------------------------------------------------- Cartesian Forces: Max 0.022282274 RMS 0.004928373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.005253117 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14171 # 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 1.248931 1.195095 -0.304662 2 6 0 1.413839 0.029097 0.288558 3 1 0 0.811515 1.278702 -1.278350 4 1 0 1.566667 2.116873 0.146618 5 1 0 1.861472 -0.016370 1.265738 6 6 0 0.767479 -1.226180 -0.220471 7 1 0 1.241862 -2.113723 0.180791 8 1 0 0.808838 -1.277441 -1.301750 9 6 0 -1.247094 1.196971 0.304702 10 6 0 -1.413797 0.031252 -0.288562 11 1 0 -0.809556 1.279862 1.278397 12 1 0 -1.563403 2.119257 -0.146541 13 1 0 -1.861491 -0.013496 -1.265748 14 6 0 -0.769359 -1.225023 0.220435 15 1 0 -1.245085 -2.111835 -0.180857 16 1 0 -0.810801 -1.276252 1.301712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318580 0.000000 3 H 1.070697 2.092727 0.000000 4 H 1.074377 2.098168 1.817504 0.000000 5 H 2.075815 1.075790 3.041711 2.426946 0.000000 6 C 2.470112 1.500870 2.719463 3.456799 2.206644 7 H 3.344248 2.152410 3.717909 4.243184 2.441294 8 H 2.702092 2.145262 2.556252 3.767419 3.048005 9 C 2.569332 2.905985 2.598192 2.964534 3.472602 10 C 2.906013 2.885931 2.736389 3.663655 3.625673 11 H 2.598197 2.736362 3.027347 2.761874 2.968968 12 H 2.964507 3.663611 2.761840 3.143770 4.276121 13 H 3.472621 3.625667 2.968988 4.276157 4.502097 14 C 3.194713 2.518693 3.318759 4.078080 3.078112 15 H 4.143818 3.445840 4.114588 5.088729 4.016753 16 H 3.595898 2.771180 3.976986 4.301150 2.954596 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756362 0.000000 9 C 3.194678 4.143785 3.595866 0.000000 10 C 2.518677 3.445829 2.771161 1.318580 0.000000 11 H 3.318718 4.114544 3.976953 1.070697 2.092724 12 H 4.078042 5.088692 4.301115 1.074376 2.098170 13 H 3.078098 4.016744 2.954574 2.075819 1.075790 14 C 1.598834 2.199175 2.193285 2.470099 1.500868 15 H 2.199175 2.513106 2.484193 3.344243 2.152413 16 H 2.193289 2.484200 3.066145 2.702075 2.145260 11 12 13 14 15 11 H 0.000000 12 H 1.817503 0.000000 13 H 3.041712 2.426956 0.000000 14 C 2.719439 3.456789 2.206646 0.000000 15 H 3.717891 4.243188 2.441305 1.083413 0.000000 16 H 2.556220 3.767404 3.048008 1.083283 1.756363 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): 4.5763332 3.8098599 2.3807587 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4014472408 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668876019 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.019749568 -0.000499141 -0.003098345 2 6 0.002010303 -0.000435869 0.000527417 3 1 0.001027121 0.000319477 0.000109324 4 1 0.002993086 -0.000513899 -0.000668847 5 1 0.000538680 -0.000412387 -0.000164019 6 6 -0.004236288 0.001201987 0.000277124 7 1 -0.000234070 0.000068772 -0.000179795 8 1 -0.000274523 0.000253222 0.000019595 9 6 -0.019751542 -0.000467515 0.003098235 10 6 -0.002010898 -0.000432174 -0.000526509 11 1 -0.001026695 0.000321335 -0.000109356 12 1 -0.002994081 -0.000509297 0.000668712 13 1 -0.000539366 -0.000411546 0.000164109 14 6 0.004239398 0.001195833 -0.000277703 15 1 0.000234237 0.000068479 0.000179693 16 1 0.000275071 0.000252723 -0.000019637 ------------------------------------------------------------------- Cartesian Forces: Max 0.019751542 RMS 0.004259590 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 = 0.000000103 at pt 79 Maximum DWI gradient std dev = 0.005702065 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45577 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277307 1.194199 -0.308949 2 6 0 1.417400 0.028231 0.289202 3 1 0 0.829681 1.284019 -1.277611 4 1 0 1.618401 2.110177 0.137006 5 1 0 1.870997 -0.023403 1.263350 6 6 0 0.762407 -1.224232 -0.220449 7 1 0 1.238623 -2.112635 0.177205 8 1 0 0.804698 -1.272653 -1.301940 9 6 0 -1.275473 1.196120 0.308989 10 6 0 -1.417360 0.030392 -0.289205 11 1 0 -0.827716 1.285211 1.277658 12 1 0 -1.615150 2.112641 -0.136931 13 1 0 -1.871027 -0.020514 -1.263359 14 6 0 -0.764283 -1.223083 0.220412 15 1 0 -1.241843 -2.110750 -0.177272 16 1 0 -0.806652 -1.271472 1.301901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317911 0.000000 3 H 1.070861 2.092204 0.000000 4 H 1.074354 2.097156 1.818174 0.000000 5 H 2.075367 1.075817 3.041410 2.425824 0.000000 6 C 2.474219 1.502473 2.722764 3.461038 2.207402 7 H 3.342602 2.151235 3.717658 4.240046 2.438134 8 H 2.700879 2.144629 2.556910 3.765132 3.046035 9 C 2.626507 2.935289 2.637556 3.039668 3.506896 10 C 2.935313 2.893168 2.756396 3.704457 3.636841 11 H 2.637560 2.756372 3.045713 2.822258 2.999287 12 H 3.039644 3.704418 2.822228 3.245135 4.321654 13 H 3.506912 3.636836 2.999306 4.321686 4.515198 14 C 3.208047 2.516001 3.327214 4.098141 3.077605 15 H 4.157661 3.444476 4.126308 5.108423 4.015244 16 H 3.607943 2.767886 3.982713 4.321274 2.954482 6 7 8 9 10 6 C 0.000000 7 H 1.083591 0.000000 8 H 1.083400 1.755485 0.000000 9 C 3.208016 4.157632 3.607914 0.000000 10 C 2.515988 3.444466 2.767870 1.317911 0.000000 11 H 3.327179 4.126270 3.982683 1.070861 2.092202 12 H 4.098107 5.108391 4.321242 1.074354 2.097158 13 H 3.077593 4.015236 2.954463 2.075370 1.075817 14 C 1.589069 2.191985 2.186713 2.474208 1.502471 15 H 2.191985 2.505667 2.481051 3.342599 2.151238 16 H 2.186716 2.481057 3.062097 2.700866 2.144628 11 12 13 14 15 11 H 0.000000 12 H 1.818174 0.000000 13 H 3.041411 2.425833 0.000000 14 C 2.722743 3.461030 2.207404 0.000000 15 H 3.717643 4.240050 2.438144 1.083591 0.000000 16 H 2.556884 3.765120 3.046038 1.083400 1.755486 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): 4.5842692 3.7461107 2.3586221 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 229.9218285078 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671726862 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 3.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.017441815 -0.000605614 -0.002409139 2 6 0.002640079 -0.000474369 0.000286220 3 1 0.001044932 0.000293101 0.000057258 4 1 0.002599579 -0.000528872 -0.000548964 5 1 0.000483420 -0.000379030 -0.000133580 6 6 -0.002508112 0.001349254 -0.000208941 7 1 -0.000139747 0.000060988 -0.000211636 8 1 -0.000203012 0.000267097 -0.000023098 9 6 -0.017443766 -0.000577771 0.002409043 10 6 -0.002640676 -0.000469789 -0.000285509 11 1 -0.001044525 0.000294938 -0.000057297 12 1 -0.002600595 -0.000524900 0.000548876 13 1 -0.000484057 -0.000378283 0.000133663 14 6 0.002511230 0.001345695 0.000208486 15 1 0.000139889 0.000060828 0.000211553 16 1 0.000203547 0.000266725 0.000023067 ------------------------------------------------------------------- Cartesian Forces: Max 0.017443766 RMS 0.003735727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006139685 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 3.76996 # 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 1.305717 1.193041 -0.312752 2 6 0 1.422310 0.027186 0.289585 3 1 0 0.850355 1.289435 -1.277386 4 1 0 1.669253 2.102607 0.128452 5 1 0 1.880646 -0.030739 1.261196 6 6 0 0.758880 -1.221823 -0.221081 7 1 0 1.236263 -2.111564 0.172585 8 1 0 0.800982 -1.267029 -1.302811 9 6 0 -1.303886 1.195007 0.312792 10 6 0 -1.422271 0.029355 -0.289587 11 1 0 -0.848381 1.290663 1.277431 12 1 0 -1.666019 2.105149 -0.128378 13 1 0 -1.880689 -0.027835 -1.261203 14 6 0 -0.760750 -1.220679 0.221043 15 1 0 -1.239481 -2.109682 -0.172653 16 1 0 -0.802924 -1.265855 1.302772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317429 0.000000 3 H 1.071058 2.091841 0.000000 4 H 1.074304 2.096262 1.818851 0.000000 5 H 2.074968 1.075851 3.041177 2.424657 0.000000 6 C 2.477700 1.503643 2.725906 3.464504 2.207756 7 H 3.340776 2.150012 3.717275 4.236586 2.435187 8 H 2.699429 2.144007 2.557067 3.762560 3.044376 9 C 2.683530 2.965887 2.679241 3.114045 3.541634 10 C 2.965909 2.902943 2.779995 3.745750 3.649356 11 H 2.679244 2.779973 3.068028 2.884076 3.032154 12 H 3.114024 3.745717 2.884050 3.345147 4.367123 13 H 3.541649 3.649352 3.032171 4.367151 4.528813 14 C 3.221997 2.515475 3.337906 4.117975 3.078124 15 H 4.172005 3.444560 4.140270 5.127842 4.014115 16 H 3.619730 2.765894 3.989994 4.340187 2.954452 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754851 0.000000 9 C 3.221970 4.171981 3.619705 0.000000 10 C 2.515464 3.444552 2.765879 1.317429 0.000000 11 H 3.337876 4.140238 3.989967 1.071058 2.091839 12 H 4.117945 5.127815 4.340158 1.074304 2.096263 13 H 3.078114 4.014108 2.954436 2.074970 1.075851 14 C 1.582640 2.187255 2.182496 2.477691 1.503642 15 H 2.187255 2.499700 2.480082 3.340774 2.150015 16 H 2.182498 2.480087 3.059669 2.699419 2.144007 11 12 13 14 15 11 H 0.000000 12 H 1.818851 0.000000 13 H 3.041177 2.424664 0.000000 14 C 2.725889 3.464497 2.207758 0.000000 15 H 3.717263 4.236589 2.435195 1.083746 0.000000 16 H 2.557047 3.762551 3.044378 1.083492 1.754851 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): 4.5943245 3.6786288 2.3351395 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 229.3983012350 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000112 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674237154 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 3.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.33D-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 0.015365251 -0.000673260 -0.001840298 2 6 0.003010780 -0.000501268 0.000110415 3 1 0.001021143 0.000257302 0.000024337 4 1 0.002222648 -0.000507726 -0.000432831 5 1 0.000428671 -0.000346977 -0.000106248 6 6 -0.001600088 0.001429861 -0.000497673 7 1 -0.000098675 0.000053205 -0.000234071 8 1 -0.000171455 0.000272514 -0.000047308 9 6 -0.015367138 -0.000648817 0.001840215 10 6 -0.003011401 -0.000496194 -0.000109868 11 1 -0.001020776 0.000259061 -0.000024378 12 1 -0.002223615 -0.000504350 0.000432778 13 1 -0.000429258 -0.000346320 0.000106322 14 6 0.001603147 0.001427663 0.000497318 15 1 0.000098794 0.000053099 0.000234005 16 1 0.000171972 0.000272208 0.000047285 ------------------------------------------------------------------- Cartesian Forces: Max 0.015367138 RMS 0.003298416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006337795 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08423 # 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 1.334066 1.191643 -0.316061 2 6 0 1.428357 0.025955 0.289738 3 1 0 0.873057 1.294775 -1.277552 4 1 0 1.718587 2.094425 0.121116 5 1 0 1.890259 -0.038387 1.259301 6 6 0 0.756198 -1.218971 -0.222258 7 1 0 1.234202 -2.110537 0.166898 8 1 0 0.797185 -1.260576 -1.304255 9 6 0 -1.332239 1.193654 0.316101 10 6 0 -1.428319 0.028134 -0.289739 11 1 0 -0.871075 1.296041 1.277598 12 1 0 -1.715370 2.097043 -0.121043 13 1 0 -1.890314 -0.035468 -1.259306 14 6 0 -0.758062 -1.217831 0.222219 15 1 0 -1.237417 -2.108657 -0.166968 16 1 0 -0.799116 -1.259408 1.304215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317084 0.000000 3 H 1.071276 2.091569 0.000000 4 H 1.074242 2.095528 1.819515 0.000000 5 H 2.074630 1.075893 3.040994 2.423598 0.000000 6 C 2.480683 1.504586 2.728776 3.467376 2.207915 7 H 3.338804 2.148810 3.716586 4.233017 2.432603 8 H 2.697804 2.143444 2.556616 3.759880 3.043086 9 C 2.740222 2.997517 2.722735 3.186997 3.576597 10 C 2.997536 2.914858 2.806508 3.787002 3.662910 11 H 2.722737 2.806488 3.093669 2.946391 3.066920 12 H 3.186980 3.786973 2.946370 3.442486 4.412026 13 H 3.576611 3.662907 3.066937 4.412050 4.542700 14 C 3.236095 2.516345 3.350082 4.137035 3.078998 15 H 4.186494 3.445504 4.155821 5.146538 4.012806 16 H 3.630897 2.764590 3.998191 4.357379 2.953920 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754340 0.000000 9 C 3.236072 4.186473 3.630874 0.000000 10 C 2.516335 3.445497 2.764577 1.317084 0.000000 11 H 3.350056 4.155794 3.998168 1.071276 2.091568 12 H 4.137009 5.146515 4.357354 1.074242 2.095529 13 H 3.078990 4.012801 2.953907 2.074632 1.075893 14 C 1.578147 2.183827 2.179621 2.480675 1.504584 15 H 2.183827 2.494067 2.480377 3.338803 2.148812 16 H 2.179623 2.480381 3.058152 2.697796 2.143444 11 12 13 14 15 11 H 0.000000 12 H 1.819515 0.000000 13 H 3.040994 2.423604 0.000000 14 C 2.728763 3.467370 2.207916 0.000000 15 H 3.716577 4.233021 2.432610 1.083891 0.000000 16 H 2.556601 3.759874 3.043088 1.083572 1.754341 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): 4.6064178 3.6094580 2.3109659 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 228.8536806435 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676450330 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.51D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013508076 -0.000714950 -0.001379580 2 6 0.003137476 -0.000522199 -0.000012573 3 1 0.000972907 0.000221101 0.000004652 4 1 0.001887705 -0.000470035 -0.000329952 5 1 0.000372741 -0.000318452 -0.000083444 6 6 -0.001125182 0.001468143 -0.000686570 7 1 -0.000083152 0.000047050 -0.000251453 8 1 -0.000161678 0.000274437 -0.000061979 9 6 -0.013509878 -0.000693543 0.001379512 10 6 -0.003138136 -0.000517001 0.000012984 11 1 -0.000972586 0.000222749 -0.000004692 12 1 -0.001888589 -0.000467184 0.000329923 13 1 -0.000373280 -0.000317884 0.000083507 14 6 0.001128145 0.001466650 0.000686297 15 1 0.000083253 0.000046959 0.000251404 16 1 0.000162179 0.000274160 0.000061963 ------------------------------------------------------------------- Cartesian Forces: Max 0.013509878 RMS 0.002917016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006346553 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39854 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362310 1.190018 -0.318889 2 6 0 1.435276 0.024525 0.289692 3 1 0 0.897457 1.299972 -1.278026 4 1 0 1.766216 2.085790 0.115060 5 1 0 1.899620 -0.046382 1.257680 6 6 0 0.753955 -1.215688 -0.223956 7 1 0 1.232151 -2.109554 0.160038 8 1 0 0.792962 -1.253232 -1.306247 9 6 0 -1.360487 1.192074 0.318928 10 6 0 -1.435240 0.026716 -0.289692 11 1 0 -0.895468 1.301280 1.278070 12 1 0 -1.763016 2.088480 -0.114988 13 1 0 -1.899690 -0.043449 -1.257684 14 6 0 -0.755812 -1.214551 0.223917 15 1 0 -1.235364 -2.107676 -0.160109 16 1 0 -0.794880 -1.252072 1.306207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316840 0.000000 3 H 1.071505 2.091351 0.000000 4 H 1.074178 2.094953 1.820148 0.000000 5 H 2.074357 1.075939 3.040856 2.422712 0.000000 6 C 2.483250 1.505378 2.731337 3.469778 2.207957 7 H 3.336689 2.147642 3.715497 4.229439 2.430434 8 H 2.696017 2.142954 2.555498 3.757180 3.042187 9 C 2.796505 3.029903 2.767710 3.258307 3.611555 10 C 3.029919 2.928404 2.835394 3.827915 3.677091 11 H 2.767710 2.835377 3.122213 3.008756 3.103084 12 H 3.258293 3.827891 3.008741 3.536723 4.456093 13 H 3.611568 3.677089 3.103099 4.456113 4.556514 14 C 3.250082 2.518035 3.363325 4.155084 3.079709 15 H 4.200942 3.446871 4.172617 5.164335 4.010884 16 H 3.641182 2.763439 4.006893 4.372569 2.952350 6 7 8 9 10 6 C 0.000000 7 H 1.084030 0.000000 8 H 1.083644 1.753901 0.000000 9 C 3.250063 4.200925 3.641163 0.000000 10 C 2.518027 3.446865 2.763429 1.316840 0.000000 11 H 3.363303 4.172595 4.006873 1.071505 2.091350 12 H 4.155063 5.164316 4.372547 1.074178 2.094954 13 H 3.079702 4.010880 2.952340 2.074358 1.075939 14 C 1.574797 2.181080 2.177522 2.483244 1.505377 15 H 2.181080 2.488198 2.481494 3.336688 2.147643 16 H 2.177524 2.481498 3.057149 2.696012 2.142954 11 12 13 14 15 11 H 0.000000 12 H 1.820148 0.000000 13 H 3.040856 2.422716 0.000000 14 C 2.731327 3.469774 2.207958 0.000000 15 H 3.715491 4.229443 2.430439 1.084029 0.000000 16 H 2.555487 3.757176 3.042188 1.083644 1.753901 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): 4.6204800 3.5399901 2.2865773 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 228.3039929430 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678401219 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 3.77D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011854464 -0.000736185 -0.001010227 2 6 0.003075169 -0.000533255 -0.000097396 3 1 0.000912765 0.000188373 -0.000006845 4 1 0.001599613 -0.000427587 -0.000242835 5 1 0.000315037 -0.000292472 -0.000064435 6 6 -0.000863821 0.001469723 -0.000827356 7 1 -0.000076458 0.000043038 -0.000266588 8 1 -0.000161743 0.000275025 -0.000071555 9 6 -0.011856165 -0.000717477 0.001010174 10 6 -0.003075865 -0.000528218 0.000097697 11 1 -0.000912488 0.000189895 0.000006811 12 1 -0.001600404 -0.000425180 0.000242822 13 1 -0.000315530 -0.000291994 0.000064485 14 6 0.000866651 0.001468604 0.000827151 15 1 0.000076545 0.000042949 0.000266552 16 1 0.000162229 0.000274761 0.000071546 ------------------------------------------------------------------- Cartesian Forces: Max 0.011856165 RMS 0.002577813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006290974 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71286 # 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 1.390424 1.188179 -0.321254 2 6 0 1.442795 0.022895 0.289468 3 1 0 0.923361 1.305018 -1.278762 4 1 0 1.812146 2.076786 0.110312 5 1 0 1.908464 -0.054738 1.256359 6 6 0 0.751921 -1.211996 -0.226203 7 1 0 1.230023 -2.108603 0.151850 8 1 0 0.788078 -1.244908 -1.308811 9 6 0 -1.388605 1.190279 0.321294 10 6 0 -1.442762 0.025098 -0.289468 11 1 0 -0.921364 1.306368 1.278806 12 1 0 -1.808964 2.079547 -0.110241 13 1 0 -1.908548 -0.051791 -1.256362 14 6 0 -0.753772 -1.210861 0.226163 15 1 0 -1.233235 -2.106728 -0.151922 16 1 0 -0.789980 -1.243755 1.308770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316666 0.000000 3 H 1.071738 2.091171 0.000000 4 H 1.074114 2.094513 1.820739 0.000000 5 H 2.074144 1.075989 3.040757 2.422002 0.000000 6 C 2.485470 1.506048 2.733611 3.471801 2.207901 7 H 3.334416 2.146508 3.713960 4.225881 2.428700 8 H 2.694068 2.142540 2.553688 3.754500 3.041689 9 C 2.852345 3.062781 2.813988 3.327944 3.646242 10 C 3.062795 2.943062 2.866258 3.868290 3.691432 11 H 2.813987 2.866242 3.153438 3.070993 3.140229 12 H 3.327934 3.868271 3.070983 3.627821 4.499115 13 H 3.646254 3.691432 3.140245 4.499133 4.569831 14 C 3.263837 2.520133 3.377458 4.172047 3.079842 15 H 4.215290 3.448370 4.190547 5.181206 4.008016 16 H 3.650403 2.762004 4.015857 4.385585 2.949256 6 7 8 9 10 6 C 0.000000 7 H 1.084164 0.000000 8 H 1.083712 1.753516 0.000000 9 C 3.263821 4.215276 3.650387 0.000000 10 C 2.520126 3.448365 2.761996 1.316666 0.000000 11 H 3.377439 4.190528 4.015839 1.071738 2.091171 12 H 4.172029 5.181190 4.385566 1.074114 2.094513 13 H 3.079837 4.008013 2.949248 2.074145 1.075989 14 C 1.572179 2.178740 2.175915 2.485465 1.506047 15 H 2.178739 2.481919 2.483310 3.334416 2.146509 16 H 2.175916 2.483313 3.056468 2.694064 2.142540 11 12 13 14 15 11 H 0.000000 12 H 1.820739 0.000000 13 H 3.040758 2.422005 0.000000 14 C 2.733603 3.471798 2.207902 0.000000 15 H 3.713956 4.225884 2.428704 1.084163 0.000000 16 H 2.553681 3.754498 3.041689 1.083711 1.753516 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): 4.6364024 3.4711663 2.2623096 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 227.7597173501 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680119814 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 3.72D-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= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010387773 -0.000740710 -0.000716702 2 6 0.002884368 -0.000531304 -0.000156599 3 1 0.000848732 0.000159952 -0.000013506 4 1 0.001354632 -0.000385641 -0.000170581 5 1 0.000256421 -0.000267723 -0.000048358 6 6 -0.000710069 0.001438172 -0.000939894 7 1 -0.000071730 0.000041037 -0.000280002 8 1 -0.000165431 0.000274439 -0.000077467 9 6 -0.010389362 -0.000724390 0.000716660 10 6 -0.002885083 -0.000526621 0.000156812 11 1 -0.000848496 0.000161347 0.000013478 12 1 -0.001355329 -0.000383609 0.000170577 13 1 -0.000256867 -0.000267335 0.000048396 14 6 0.000712730 0.001437259 0.000939745 15 1 0.000071809 0.000040947 0.000279979 16 1 0.000165903 0.000274179 0.000077462 ------------------------------------------------------------------- Cartesian Forces: Max 0.010389362 RMS 0.002274385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006260098 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02719 # 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 1.418392 1.186137 -0.323180 2 6 0 1.450666 0.021070 0.289081 3 1 0 0.950668 1.309923 -1.279753 4 1 0 1.856436 2.067466 0.106893 5 1 0 1.916495 -0.063440 1.255377 6 6 0 0.749963 -1.207926 -0.229042 7 1 0 1.227824 -2.107670 0.142174 8 1 0 0.782365 -1.235517 -1.311981 9 6 0 -1.416577 1.188281 0.323220 10 6 0 -1.450635 0.023286 -0.289081 11 1 0 -0.948664 1.311318 1.279797 12 1 0 -1.853272 2.070295 -0.106823 13 1 0 -1.916593 -0.060481 -1.255379 14 6 0 -0.751806 -1.206793 0.229002 15 1 0 -1.231033 -2.105797 -0.142247 16 1 0 -0.784252 -1.234374 1.311940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 H 1.071970 2.091024 0.000000 4 H 1.074052 2.094177 1.821284 0.000000 5 H 2.073979 1.076042 3.040696 2.421442 0.000000 6 C 2.487407 1.506608 2.735660 3.473518 2.207747 7 H 3.331971 2.145408 3.711958 4.222340 2.427419 8 H 2.691963 2.142205 2.551202 3.751871 3.041602 9 C 2.907728 3.095905 2.861497 3.395935 3.680365 10 C 3.095917 2.958348 2.898814 3.907965 3.705460 11 H 2.861495 2.898799 3.187280 3.133057 3.178000 12 H 3.395928 3.907949 3.133051 3.715859 4.540875 13 H 3.680376 3.705461 3.178015 4.540890 4.582190 14 C 3.277312 2.522328 3.392435 4.187912 3.079047 15 H 4.229541 3.449800 4.209618 5.197178 4.003937 16 H 3.658432 2.759935 4.024955 4.396307 2.944201 6 7 8 9 10 6 C 0.000000 7 H 1.084294 0.000000 8 H 1.083775 1.753183 0.000000 9 C 3.277300 4.229530 3.658419 0.000000 10 C 2.522324 3.449796 2.759928 1.316543 0.000000 11 H 3.392420 4.209603 4.024940 1.071970 2.091023 12 H 4.187899 5.197166 4.396292 1.074052 2.094178 13 H 3.079044 4.003935 2.944196 2.073980 1.076042 14 C 1.570068 2.176706 2.174658 2.487404 1.506608 15 H 2.176706 2.475253 2.485847 3.331971 2.145409 16 H 2.174659 2.485850 3.056019 2.691961 2.142205 11 12 13 14 15 11 H 0.000000 12 H 1.821284 0.000000 13 H 3.040696 2.421445 0.000000 14 C 2.735654 3.473516 2.207747 0.000000 15 H 3.711955 4.222343 2.427421 1.084293 0.000000 16 H 2.551197 3.751869 3.041603 1.083775 1.753184 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): 4.6540384 3.4036416 2.2384047 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 227.2277452784 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000112 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681632740 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.69D-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= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.52D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.009090896 -0.000732750 -0.000486075 2 6 0.002616852 -0.000515896 -0.000199140 3 1 0.000785271 0.000135347 -0.000017134 4 1 0.001146922 -0.000346188 -0.000111446 5 1 0.000198733 -0.000243405 -0.000034910 6 6 -0.000614388 0.001379685 -0.001028500 7 1 -0.000067221 0.000040855 -0.000290859 8 1 -0.000169541 0.000272066 -0.000079782 9 6 -0.009092370 -0.000718535 0.000486043 10 6 -0.002617562 -0.000511680 0.000199283 11 1 -0.000785071 0.000136619 0.000017114 12 1 -0.001147532 -0.000344469 0.000111446 13 1 -0.000199133 -0.000243105 0.000034936 14 6 0.000616852 0.001378885 0.001028399 15 1 0.000067295 0.000040766 0.000290845 16 1 0.000169998 0.000271805 0.000079781 ------------------------------------------------------------------- Cartesian Forces: Max 0.009092370 RMS 0.002003083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006316204 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34152 # 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 1.446198 1.183900 -0.324695 2 6 0 1.458667 0.019065 0.288536 3 1 0 0.979333 1.314694 -1.281010 4 1 0 1.899151 2.057866 0.104814 5 1 0 1.923425 -0.072445 1.254771 6 6 0 0.747990 -1.203515 -0.232513 7 1 0 1.225584 -2.106736 0.130888 8 1 0 0.775711 -1.225005 -1.315780 9 6 0 -1.444388 1.186088 0.324734 10 6 0 -1.458639 0.021293 -0.288535 11 1 0 -0.977322 1.316135 1.281053 12 1 0 -1.896005 2.060760 -0.104745 13 1 0 -1.923538 -0.069475 -1.254772 14 6 0 -0.749825 -1.202385 0.232472 15 1 0 -1.228791 -2.104867 -0.130961 16 1 0 -0.777581 -1.223872 1.315739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 1.072198 2.090906 0.000000 4 H 1.073993 2.093918 1.821780 0.000000 5 H 2.073852 1.076097 3.040666 2.420995 0.000000 6 C 2.489125 1.507068 2.737561 3.474992 2.207482 7 H 3.329342 2.144344 3.709485 4.218802 2.426610 8 H 2.689727 2.141954 2.548086 3.749327 3.041936 9 C 2.962643 3.129054 2.910220 3.462314 3.713629 10 C 3.129064 2.973833 2.932848 3.946784 3.718727 11 H 2.910217 2.932835 3.223767 3.194965 3.216081 12 H 3.462309 3.946772 3.194963 3.800939 4.581145 13 H 3.713639 3.718729 3.216096 4.581158 4.593140 14 C 3.290488 2.524385 3.408270 4.202691 3.077032 15 H 4.243712 3.451013 4.229872 5.212290 3.998432 16 H 3.665185 2.756962 4.034126 4.404661 2.936824 6 7 8 9 10 6 C 0.000000 7 H 1.084420 0.000000 8 H 1.083835 1.752908 0.000000 9 C 3.290478 4.243703 3.665174 0.000000 10 C 2.524381 3.451011 2.756957 1.316453 0.000000 11 H 3.408257 4.229861 4.034113 1.072198 2.090906 12 H 4.202680 5.212280 4.404649 1.073993 2.093918 13 H 3.077031 3.998432 2.936821 2.073852 1.076097 14 C 1.568331 2.174951 2.173674 2.489123 1.507067 15 H 2.174951 2.468304 2.489173 3.329343 2.144345 16 H 2.173675 2.489175 3.055751 2.689726 2.141954 11 12 13 14 15 11 H 0.000000 12 H 1.821780 0.000000 13 H 3.040666 2.420996 0.000000 14 C 2.737557 3.474990 2.207483 0.000000 15 H 3.709484 4.218804 2.426611 1.084420 0.000000 16 H 2.548084 3.749327 3.041936 1.083835 1.752908 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): 4.6732319 3.3378811 2.2150431 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 226.7128384071 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. 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) = -231.682963909 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700350. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-02 3.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.51D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.007946821 -0.000716644 -0.000308067 2 6 0.002312885 -0.000488191 -0.000230339 3 1 0.000724399 0.000113676 -0.000018468 4 1 0.000970959 -0.000309972 -0.000063959 5 1 0.000144210 -0.000219187 -0.000024261 6 6 -0.000551536 0.001301819 -0.001091493 7 1 -0.000063024 0.000042366 -0.000297888 8 1 -0.000172185 0.000267228 -0.000078197 9 6 -0.007948183 -0.000704278 0.000308042 10 6 -0.002313568 -0.000484492 0.000230429 11 1 -0.000724231 0.000114834 0.000018455 12 1 -0.000971491 -0.000308516 0.000063960 13 1 -0.000144565 -0.000218969 0.000024277 14 6 0.000553788 0.001301081 0.001091431 15 1 0.000063097 0.000042278 0.000297881 16 1 0.000172624 0.000266967 0.000078198 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948183 RMS 0.001761223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006527251 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65585 # 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 1.473827 1.181476 -0.325831 2 6 0 1.466611 0.016901 0.287832 3 1 0 1.009326 1.319322 -1.282555 4 1 0 1.940357 2.048012 0.104061 5 1 0 1.929013 -0.081685 1.254567 6 6 0 0.745942 -1.198800 -0.236630 7 1 0 1.223331 -2.105779 0.117937 8 1 0 0.768057 -1.213357 -1.320200 9 6 0 -1.472021 1.183706 0.325871 10 6 0 -1.466586 0.019141 -0.287831 11 1 0 -1.007307 1.320811 1.282597 12 1 0 -1.937228 2.050968 -0.103992 13 1 0 -1.929141 -0.078707 -1.254568 14 6 0 -0.747769 -1.197673 0.236589 15 1 0 -1.226536 -2.103913 -0.118010 16 1 0 -0.769907 -1.212235 1.320159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.072419 2.090820 0.000000 4 H 1.073938 2.093710 1.822227 0.000000 5 H 2.073748 1.076156 3.040663 2.420620 0.000000 6 C 2.490680 1.507433 2.739392 3.476275 2.207096 7 H 3.326518 2.143320 3.706547 4.215246 2.426287 8 H 2.687397 2.141793 2.544424 3.746910 3.042684 9 C 3.017075 3.162032 2.960153 3.527116 3.745762 10 C 3.162040 2.989154 2.968179 3.984615 3.730852 11 H 2.960150 2.968167 3.262946 3.256761 3.254191 12 H 3.527113 3.984605 3.256762 3.883163 4.619709 13 H 3.745772 3.730854 3.254206 4.619721 4.602295 14 C 3.303355 2.526122 3.424974 4.216403 3.073576 15 H 4.257808 3.451898 4.251327 5.226567 3.991349 16 H 3.670624 2.752905 4.043336 4.410628 2.926879 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752692 0.000000 9 C 3.303347 4.257801 3.670615 0.000000 10 C 2.526120 3.451896 2.752902 1.316385 0.000000 11 H 3.424963 4.251317 4.043325 1.072419 2.090819 12 H 4.216395 5.226560 4.410618 1.073938 2.093710 13 H 3.073576 3.991349 2.926878 2.073748 1.076156 14 C 1.566879 2.173469 2.172917 2.490678 1.507432 15 H 2.173469 2.461204 2.493341 3.326519 2.143320 16 H 2.172917 2.493342 3.055622 2.687398 2.141794 11 12 13 14 15 11 H 0.000000 12 H 1.822227 0.000000 13 H 3.040664 2.420621 0.000000 14 C 2.739389 3.476273 2.207096 0.000000 15 H 3.706547 4.215248 2.426288 1.084541 0.000000 16 H 2.544424 3.746910 3.042684 1.083893 1.752692 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): 4.6938428 3.2742036 2.1923576 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 226.2183552433 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.684134770 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 3.73D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 2.49D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.006939192 -0.000696007 -0.000174620 2 6 0.002002364 -0.000449870 -0.000252725 3 1 0.000666637 0.000094104 -0.000017700 4 1 0.000822022 -0.000277309 -0.000027111 5 1 0.000095006 -0.000195009 -0.000016737 6 6 -0.000506771 0.001211631 -0.001125601 7 1 -0.000059589 0.000045400 -0.000299879 8 1 -0.000172098 0.000259406 -0.000072539 9 6 -0.006940450 -0.000685260 0.000174600 10 6 -0.002003000 -0.000446690 0.000252775 11 1 -0.000666500 0.000095156 0.000017693 12 1 -0.000822485 -0.000276074 0.000027111 13 1 -0.000095315 -0.000194866 0.000016744 14 6 0.000508807 0.001210929 0.001125570 15 1 0.000059664 0.000045312 0.000299877 16 1 0.000172516 0.000259147 0.000072542 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940450 RMS 0.001546343 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006988071 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97018 # 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 1.501263 1.178862 -0.326633 2 6 0 1.474356 0.014608 0.286972 3 1 0 1.040598 1.323775 -1.284404 4 1 0 1.980127 2.037921 0.104572 5 1 0 1.933098 -0.091070 1.254770 6 6 0 0.743778 -1.193817 -0.241376 7 1 0 1.221076 -2.104765 0.103359 8 1 0 0.759409 -1.200611 -1.325190 9 6 0 -1.499462 1.181134 0.326673 10 6 0 -1.474334 0.016861 -0.286970 11 1 0 -1.038574 1.325313 1.284447 12 1 0 -1.977016 2.040938 -0.104503 13 1 0 -1.933241 -0.088086 -1.254770 14 6 0 -0.745597 -1.192693 0.241335 15 1 0 -1.224279 -2.102902 -0.103432 16 1 0 -0.761239 -1.199501 1.325149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.072631 2.090763 0.000000 4 H 1.073887 2.093531 1.822628 0.000000 5 H 2.073655 1.076218 3.040683 2.420283 0.000000 6 C 2.492119 1.507709 2.741219 3.477409 2.206578 7 H 3.323493 2.142336 3.703154 4.211652 2.426456 8 H 2.685024 2.141721 2.540326 3.744658 3.043817 9 C 3.071020 3.194676 3.011283 3.590397 3.776551 10 C 3.194683 3.004029 3.004628 4.021355 3.741552 11 H 3.011278 3.004617 3.304838 3.318504 3.292090 12 H 3.590396 4.021347 3.318507 3.962663 4.656402 13 H 3.776561 3.741554 3.292104 4.656411 4.609380 14 C 3.315907 2.527419 3.442526 4.229083 3.068555 15 H 4.271811 3.452375 4.273931 5.240029 3.982614 16 H 3.674767 2.747682 4.052569 4.414272 2.914280 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 H 1.083948 1.752536 0.000000 9 C 3.315900 4.271806 3.674759 0.000000 10 C 2.527417 3.452374 2.747680 1.316329 0.000000 11 H 3.442518 4.273924 4.052559 1.072631 2.090762 12 H 4.229077 5.240024 4.414265 1.073887 2.093531 13 H 3.068556 3.982615 2.914281 2.073655 1.076218 14 C 1.565646 2.172260 2.172350 2.492118 1.507709 15 H 2.172260 2.454084 2.498368 3.323494 2.142337 16 H 2.172351 2.498369 3.055596 2.685024 2.141722 11 12 13 14 15 11 H 0.000000 12 H 1.822628 0.000000 13 H 3.040683 2.420284 0.000000 14 C 2.741217 3.477408 2.206578 0.000000 15 H 3.703155 4.211653 2.426456 1.084658 0.000000 16 H 2.540327 3.744658 3.043816 1.083948 1.752536 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): 4.7157649 3.2127927 2.1704334 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 225.7464334217 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685164311 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 3.78D-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 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 2.56D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006052523 -0.000673327 -0.000079274 2 6 0.001706422 -0.000402672 -0.000267171 3 1 0.000611717 0.000076004 -0.000014926 4 1 0.000696088 -0.000248282 -0.000000139 5 1 0.000052851 -0.000170952 -0.000012508 6 6 -0.000470519 0.001114796 -0.001128021 7 1 -0.000057191 0.000049624 -0.000295881 8 1 -0.000168439 0.000248262 -0.000063029 9 6 -0.006053690 -0.000663993 0.000079257 10 6 -0.001706994 -0.000399981 0.000267192 11 1 -0.000611609 0.000076960 0.000014923 12 1 -0.000696493 -0.000247234 0.000000137 13 1 -0.000053117 -0.000170872 0.000012509 14 6 0.000472346 0.001114122 0.001128014 15 1 0.000057270 0.000049536 0.000295882 16 1 0.000168832 0.000248010 0.000063034 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053690 RMS 0.001355872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007810392 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28452 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528498 1.176051 -0.327159 2 6 0 1.481805 0.012224 0.285960 3 1 0 1.073075 1.327998 -1.286570 4 1 0 2.018567 2.027605 0.106223 5 1 0 1.935623 -0.100489 1.255358 6 6 0 0.741480 -1.188598 -0.246691 7 1 0 1.218810 -2.103654 0.087299 8 1 0 0.749848 -1.186860 -1.330657 9 6 0 -1.526702 1.178366 0.327199 10 6 0 -1.481787 0.014489 -0.285958 11 1 0 -1.071044 1.329587 1.286612 12 1 0 -2.015473 2.030680 -0.106154 13 1 0 -1.935779 -0.097501 -1.255359 14 6 0 -0.743290 -1.187477 0.246650 15 1 0 -1.222012 -2.101794 -0.087372 16 1 0 -0.751656 -1.185765 1.330616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 1.072831 2.090734 0.000000 4 H 1.073840 2.093366 1.822986 0.000000 5 H 2.073564 1.076284 3.040717 2.419954 0.000000 6 C 2.493479 1.507903 2.743093 3.478428 2.205926 7 H 3.320263 2.141395 3.699323 4.208001 2.427107 8 H 2.682658 2.141731 2.535928 3.742601 3.045281 9 C 3.124490 3.226872 3.063573 3.652256 3.805870 10 C 3.226878 3.018273 3.042014 4.056960 3.750675 11 H 3.063569 3.042004 3.349405 3.380273 3.329585 12 H 3.652255 4.056954 3.380277 4.039629 4.691136 13 H 3.805878 3.750678 3.329599 4.691145 4.614267 14 C 3.328145 2.528216 3.460862 4.240794 3.061961 15 H 4.285683 3.452402 4.297555 5.252692 3.972254 16 H 3.677703 2.741320 4.061812 4.415770 2.899130 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752437 0.000000 9 C 3.328140 4.285679 3.677697 0.000000 10 C 2.528215 3.452401 2.741318 1.316279 0.000000 11 H 3.460854 4.297549 4.061803 1.072831 2.090734 12 H 4.240789 5.252689 4.415764 1.073840 2.093366 13 H 3.061963 3.972256 2.899132 2.073564 1.076284 14 C 1.564586 2.171316 2.171948 2.493479 1.507903 15 H 2.171316 2.447065 2.504215 3.320264 2.141395 16 H 2.171948 2.504215 3.055632 2.682659 2.141731 11 12 13 14 15 11 H 0.000000 12 H 1.822986 0.000000 13 H 3.040717 2.419954 0.000000 14 C 2.743092 3.478428 2.205926 0.000000 15 H 3.699324 4.208002 2.427107 1.084768 0.000000 16 H 2.535930 3.742602 3.045280 1.084000 1.752437 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): 4.7389358 3.1536943 2.1493021 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 225.2978966135 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000025 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686068971 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 3.76D-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= 1.83D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 9.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.61D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 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 0.005272138 -0.000649987 -0.000016569 2 6 0.001438616 -0.000348300 -0.000273851 3 1 0.000559043 0.000058991 -0.000010431 4 1 0.000589660 -0.000222755 0.000017751 5 1 0.000018849 -0.000147158 -0.000011386 6 6 -0.000436344 0.001015473 -0.001097543 7 1 -0.000055776 0.000054488 -0.000285321 8 1 -0.000160764 0.000233663 -0.000050402 9 6 -0.005273226 -0.000641887 0.000016554 10 6 -0.001439111 -0.000346045 0.000273854 11 1 -0.000558961 0.000059857 0.000010431 12 1 -0.000590015 -0.000221865 -0.000017754 13 1 -0.000019073 -0.000147128 0.000011383 14 6 0.000437973 0.001014829 0.001097552 15 1 0.000055860 0.000054401 0.000285324 16 1 0.000161130 0.000233423 0.000050407 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273226 RMS 0.001187034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009079172 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59886 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555544 1.173031 -0.327486 2 6 0 1.488915 0.009796 0.284808 3 1 0 1.106651 1.331911 -1.289056 4 1 0 2.055824 2.017067 0.108823 5 1 0 1.936639 -0.109814 1.256288 6 6 0 0.739050 -1.183170 -0.252472 7 1 0 1.216510 -2.102398 0.070016 8 1 0 0.739531 -1.172258 -1.336463 9 6 0 -1.553753 1.175387 0.327525 10 6 0 -1.488900 0.012072 -0.284807 11 1 0 -1.104615 1.333551 1.289099 12 1 0 -2.052747 2.020199 -0.108754 13 1 0 -1.936810 -0.106824 -1.256289 14 6 0 -0.740852 -1.182053 0.252432 15 1 0 -1.219710 -2.100542 -0.070089 16 1 0 -0.741317 -1.171179 1.336423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 H 1.073017 2.090732 0.000000 4 H 1.073798 2.093202 1.823303 0.000000 5 H 2.073466 1.076353 3.040761 2.419608 0.000000 6 C 2.494789 1.508024 2.745044 3.479360 2.205145 7 H 3.316834 2.140492 3.695081 4.204277 2.428213 8 H 2.680353 2.141810 2.531380 3.740758 3.047000 9 C 3.177541 3.258566 3.116983 3.712856 3.833689 10 C 3.258571 3.031806 3.080159 4.091457 3.758210 11 H 3.116979 3.080150 3.396555 3.442183 3.366541 12 H 3.712856 4.091452 3.442188 4.114330 4.723928 13 H 3.833697 3.758213 3.366554 4.723935 4.616996 14 C 3.340084 2.528520 3.479866 4.251634 3.053913 15 H 4.299369 3.451975 4.321987 5.264584 3.960406 16 H 3.679603 2.733958 4.071067 4.415418 2.881729 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084046 1.752385 0.000000 9 C 3.340080 4.299365 3.679598 0.000000 10 C 2.528520 3.451975 2.733958 1.316229 0.000000 11 H 3.479860 4.321982 4.071060 1.073017 2.090732 12 H 4.251631 5.264581 4.415413 1.073798 2.093202 13 H 3.053915 3.960407 2.881731 2.073466 1.076353 14 C 1.563663 2.170617 2.171686 2.494788 1.508024 15 H 2.170617 2.440247 2.510785 3.316835 2.140492 16 H 2.171686 2.510785 3.055689 2.680354 2.141810 11 12 13 14 15 11 H 0.000000 12 H 1.823303 0.000000 13 H 3.040761 2.419608 0.000000 14 C 2.745044 3.479360 2.205146 0.000000 15 H 3.695083 4.204278 2.428212 1.084872 0.000000 16 H 2.531382 3.740759 3.047000 1.084046 1.752385 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): 4.7633421 3.0968175 2.1289361 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 224.8721306464 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686862618 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 3.50D-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= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 8.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.63D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 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 0.004584123 -0.000626598 0.000018424 2 6 0.001205884 -0.000288368 -0.000272845 3 1 0.000508083 0.000042853 -0.000004815 4 1 0.000499562 -0.000200342 0.000027593 5 1 -0.000006697 -0.000123778 -0.000012745 6 6 -0.000400042 0.000916522 -0.001035289 7 1 -0.000054983 0.000059234 -0.000268112 8 1 -0.000149065 0.000215719 -0.000035865 9 6 -0.004585144 -0.000619576 -0.000018437 10 6 -0.001206292 -0.000286489 0.000272836 11 1 -0.000508025 0.000043634 0.000004816 12 1 -0.000499877 -0.000199585 -0.000027597 13 1 0.000006511 -0.000123787 0.000012740 14 6 0.000401487 0.000915919 0.001035309 15 1 0.000055074 0.000059146 0.000268116 16 1 0.000149399 0.000215495 0.000035870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585144 RMS 0.001036933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010818888 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91320 # 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 1.582432 1.169779 -0.327707 2 6 0 1.495689 0.007379 0.283538 3 1 0 1.141214 1.335408 -1.291878 4 1 0 2.092084 2.006305 0.112114 5 1 0 1.936289 -0.118898 1.257506 6 6 0 0.736514 -1.177558 -0.258578 7 1 0 1.214142 -2.100949 0.051867 8 1 0 0.728686 -1.157006 -1.342443 9 6 0 -1.580647 1.172177 0.327746 10 6 0 -1.495677 0.009665 -0.283537 11 1 0 -1.139173 1.337101 1.291921 12 1 0 -2.089024 2.009492 -0.112046 13 1 0 -1.936473 -0.115909 -1.257507 14 6 0 -0.738307 -1.176445 0.258538 15 1 0 -1.217339 -2.099097 -0.051940 16 1 0 -0.730448 -1.155943 1.342403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073188 2.090754 0.000000 4 H 1.073761 2.093031 1.823582 0.000000 5 H 2.073356 1.076424 3.040808 2.419231 0.000000 6 C 2.496067 1.508082 2.747087 3.480225 2.204253 7 H 3.313213 2.139623 3.690463 4.200469 2.429730 8 H 2.678153 2.141938 2.526828 3.739134 3.048886 9 C 3.230278 3.289764 3.171491 3.772429 3.860073 10 C 3.289768 3.044643 3.118901 4.124941 3.764271 11 H 3.171487 3.118893 3.446185 3.504397 3.402878 12 H 3.772429 4.124938 3.504402 4.187114 4.754878 13 H 3.860080 3.764274 3.402890 4.754885 4.617747 14 C 3.351758 2.528399 3.499399 4.261743 3.044636 15 H 4.312809 3.451131 4.346958 5.275748 3.947304 16 H 3.680716 2.725839 4.080366 4.413628 2.862544 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752368 0.000000 9 C 3.351755 4.312807 3.680712 0.000000 10 C 2.528398 3.451131 2.725839 1.316176 0.000000 11 H 3.499394 4.346954 4.080360 1.073188 2.090754 12 H 4.261740 5.275746 4.413624 1.073761 2.093031 13 H 3.044638 3.947305 2.862547 2.073356 1.076424 14 C 1.562852 2.170133 2.171540 2.496067 1.508082 15 H 2.170133 2.433696 2.517926 3.313214 2.139623 16 H 2.171540 2.517926 3.055728 2.678154 2.141938 11 12 13 14 15 11 H 0.000000 12 H 1.823582 0.000000 13 H 3.040808 2.419232 0.000000 14 C 2.747087 3.480225 2.204253 0.000000 15 H 3.690464 4.200470 2.429729 1.084968 0.000000 16 H 2.526830 3.739135 3.048885 1.084088 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7890168 3.0419500 2.1092525 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 224.4671183426 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687556716 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 3.47D-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= 1.72D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003975406 -0.000603318 0.000030412 2 6 0.001009424 -0.000224474 -0.000264387 3 1 0.000458431 0.000027507 0.000001140 4 1 0.000423045 -0.000180476 0.000030670 5 1 -0.000024204 -0.000100957 -0.000015670 6 6 -0.000359475 0.000819756 -0.000944861 7 1 -0.000054221 0.000063046 -0.000244758 8 1 -0.000133762 0.000194861 -0.000020935 9 6 -0.003976370 -0.000597243 -0.000030426 10 6 -0.001009739 -0.000222909 0.000264374 11 1 -0.000458397 0.000028208 -0.000001138 12 1 -0.000423325 -0.000179833 -0.000030675 13 1 0.000024055 -0.000100992 0.000015666 14 6 0.000360752 0.000819204 0.000944886 15 1 0.000054317 0.000062958 0.000244762 16 1 0.000134062 0.000194661 0.000020940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976370 RMS 0.000902767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012983725 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22756 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609222 1.166268 -0.327941 2 6 0 1.502165 0.005034 0.282182 3 1 0 1.176659 1.338355 -1.295071 4 1 0 2.127563 1.995314 0.115789 5 1 0 1.934771 -0.127573 1.258967 6 6 0 0.733913 -1.171782 -0.264840 7 1 0 1.211671 -2.099258 0.033288 8 1 0 0.717597 -1.141344 -1.348412 9 6 0 -1.607442 1.168706 0.327980 10 6 0 -1.502158 0.007330 -0.282181 11 1 0 -1.174614 1.340102 1.295114 12 1 0 -2.124520 1.998555 -0.115721 13 1 0 -1.934968 -0.124586 -1.258968 14 6 0 -0.735697 -1.170673 0.264800 15 1 0 -1.214866 -2.097411 -0.033361 16 1 0 -0.719335 -1.140298 1.348373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073343 2.090796 0.000000 4 H 1.073727 2.092850 1.823826 0.000000 5 H 2.073230 1.076494 3.040853 2.418816 0.000000 6 C 2.497324 1.508092 2.749216 3.481039 2.203275 7 H 3.309410 2.138781 3.685505 4.196568 2.431605 8 H 2.676085 2.142095 2.522398 3.737715 3.050847 9 C 3.282859 3.320525 3.227118 3.831262 3.885145 10 C 3.320529 3.056872 3.158105 4.157563 3.769060 11 H 3.227114 3.158098 3.498220 3.567139 3.438553 12 H 3.831262 4.157560 3.567144 4.258382 4.784144 13 H 3.885151 3.769063 3.438564 4.784150 4.616805 14 C 3.363224 2.527967 3.519307 4.271292 3.034440 15 H 4.325951 3.449943 4.372161 5.286253 3.933267 16 H 3.681365 2.717280 4.089781 4.410913 2.842162 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 3.363222 4.325949 3.681362 0.000000 10 C 2.527967 3.449942 2.717280 1.316121 0.000000 11 H 3.519302 4.372157 4.089776 1.073343 2.090796 12 H 4.271289 5.286251 4.410910 1.073727 2.092850 13 H 3.034442 3.933268 2.842165 2.073230 1.076494 14 C 1.562137 2.169818 2.171491 2.497324 1.508092 15 H 2.169818 2.427453 2.525438 3.309411 2.138781 16 H 2.171491 2.525438 3.055720 2.676086 2.142095 11 12 13 14 15 11 H 0.000000 12 H 1.823826 0.000000 13 H 3.040853 2.418816 0.000000 14 C 2.749216 3.481039 2.203275 0.000000 15 H 3.685507 4.196569 2.431604 1.085056 0.000000 16 H 2.522399 3.737716 3.050847 1.084123 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8160332 2.9887933 2.0901265 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 224.0797230611 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688160719 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.43D-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= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 2.60D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.003434105 -0.000580201 0.000024071 2 6 0.000846130 -0.000158107 -0.000249100 3 1 0.000410075 0.000012902 0.000006619 4 1 0.000357613 -0.000162484 0.000028514 5 1 -0.000034848 -0.000078812 -0.000019142 6 6 -0.000314168 0.000726279 -0.000832293 7 1 -0.000052841 0.000065156 -0.000216355 8 1 -0.000115694 0.000171807 -0.000007155 9 6 -0.003435020 -0.000574962 -0.000024084 10 6 -0.000846348 -0.000156799 0.000249086 11 1 -0.000410063 0.000013527 -0.000006618 12 1 -0.000357863 -0.000161940 -0.000028519 13 1 0.000034733 -0.000078863 0.000019138 14 6 0.000315290 0.000725792 0.000832319 15 1 0.000052940 0.000065071 0.000216360 16 1 0.000115957 0.000171633 0.000007160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435020 RMS 0.000782101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015498700 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54192 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635986 1.162460 -0.328325 2 6 0 1.508399 0.002835 0.280785 3 1 0 1.212917 1.340577 -1.298713 4 1 0 2.162475 1.984096 0.119500 5 1 0 1.932280 -0.135636 1.260653 6 6 0 0.731305 -1.165862 -0.271068 7 1 0 1.209078 -2.097285 0.014770 8 1 0 0.706585 -1.125538 -1.354187 9 6 0 -1.634212 1.164939 0.328364 10 6 0 -1.508394 0.005141 -0.280784 11 1 0 -1.210869 1.342379 1.298757 12 1 0 -2.159450 1.987391 -0.119432 13 1 0 -1.932489 -0.132652 -1.260655 14 6 0 -0.733080 -1.164757 0.271028 15 1 0 -1.212271 -2.095442 -0.014842 16 1 0 -0.708299 -1.124509 1.354148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.073483 2.090856 0.000000 4 H 1.073697 2.092660 1.824036 0.000000 5 H 2.073088 1.076564 3.040895 2.418364 0.000000 6 C 2.498561 1.508068 2.751407 3.481814 2.202243 7 H 3.305435 2.137957 3.680238 4.192566 2.433785 8 H 2.674157 2.142257 2.518169 3.736469 3.052805 9 C 3.335482 3.350933 3.283957 3.889663 3.909031 10 C 3.350936 3.068617 3.197672 4.189484 3.772809 11 H 3.283953 3.197665 3.552688 3.630689 3.473524 12 H 3.889663 4.189481 3.630693 4.328526 4.811874 13 H 3.909037 3.772811 3.473534 4.811880 4.614482 14 C 3.374557 2.527369 3.539448 4.280476 3.023672 15 H 4.338751 3.448508 4.397282 5.296186 3.918664 16 H 3.681931 2.708645 4.099438 4.407848 2.821217 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 3.374555 4.338749 3.681928 0.000000 10 C 2.527369 3.448508 2.708645 1.316064 0.000000 11 H 3.539444 4.397279 4.099433 1.073483 2.090856 12 H 4.280474 5.296185 4.407846 1.073697 2.092660 13 H 3.023674 3.918665 2.821220 2.073088 1.076564 14 C 1.561504 2.169622 2.171519 2.498561 1.508068 15 H 2.169622 2.421531 2.533094 3.305436 2.137958 16 H 2.171519 2.533093 3.055646 2.674158 2.142257 11 12 13 14 15 11 H 0.000000 12 H 1.824036 0.000000 13 H 3.040895 2.418364 0.000000 14 C 2.751406 3.481813 2.202243 0.000000 15 H 3.680239 4.192567 2.433785 1.085136 0.000000 16 H 2.518170 3.736469 3.052805 1.084151 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8444893 2.9370155 2.0714152 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 223.7062145669 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688682626 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 3.39D-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= 1.58D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 2.54D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.002949968 -0.000557435 0.000004091 2 6 0.000710021 -0.000090593 -0.000228045 3 1 0.000363385 -0.000001028 0.000011061 4 1 0.000301149 -0.000145689 0.000022785 5 1 -0.000040345 -0.000057416 -0.000022339 6 6 -0.000265142 0.000636707 -0.000705381 7 1 -0.000050275 0.000065007 -0.000184494 8 1 -0.000096005 0.000147493 0.000004152 9 6 -0.002950840 -0.000552939 -0.000004105 10 6 -0.000710139 -0.000089497 0.000228033 11 1 -0.000363393 -0.000000475 -0.000011061 12 1 -0.000301372 -0.000145230 -0.000022790 13 1 0.000040263 -0.000057475 0.000022336 14 6 0.000266121 0.000636293 0.000705406 15 1 0.000050374 0.000064926 0.000184498 16 1 0.000096231 0.000147350 -0.000004148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950840 RMS 0.000673070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018303532 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85628 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662803 1.158308 -0.329025 2 6 0 1.514431 0.000868 0.279405 3 1 0 1.249979 1.341845 -1.302948 4 1 0 2.196998 1.972671 0.122875 5 1 0 1.928942 -0.142833 1.262597 6 6 0 0.728762 -1.159820 -0.277066 7 1 0 1.206367 -2.094996 -0.003168 8 1 0 0.695995 -1.109872 -1.359593 9 6 0 -1.661035 1.160828 0.329064 10 6 0 -1.514429 0.003183 -0.279404 11 1 0 -1.247929 1.343704 1.302992 12 1 0 -2.193990 1.976018 -0.122808 13 1 0 -1.929161 -0.139854 -1.262599 14 6 0 -0.730527 -1.158719 0.277027 15 1 0 -1.209556 -2.093158 0.003096 16 1 0 -0.697685 -1.108859 1.359555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073608 2.090931 0.000000 4 H 1.073669 2.092464 1.824214 0.000000 5 H 2.072934 1.076631 3.040933 2.417887 0.000000 6 C 2.499770 1.508023 2.753621 3.482552 2.201194 7 H 3.301289 2.137147 3.674671 4.188455 2.436230 8 H 2.672345 2.142404 2.514165 3.735344 3.054701 9 C 3.388360 3.381059 3.342189 3.947913 3.931787 10 C 3.381062 3.079979 3.237532 4.220830 3.775697 11 H 3.342186 3.237526 3.609774 3.695375 3.507696 12 H 3.947914 4.220827 3.695379 4.397857 4.838124 13 H 3.931792 3.775700 3.507705 4.838128 4.611028 14 C 3.385844 2.526754 3.559711 4.289495 3.012665 15 H 4.351181 3.446940 4.422025 5.305650 3.903880 16 H 3.682831 2.700310 4.109533 4.405041 2.800317 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084173 1.752381 0.000000 9 C 3.385842 4.351180 3.682829 0.000000 10 C 2.526754 3.446940 2.700310 1.316005 0.000000 11 H 3.559708 4.422022 4.109529 1.073608 2.090931 12 H 4.289493 5.305648 4.405039 1.073669 2.092464 13 H 3.012666 3.903881 2.800319 2.072934 1.076631 14 C 1.560943 2.169490 2.171607 2.499770 1.508023 15 H 2.169490 2.415932 2.540648 3.301289 2.137147 16 H 2.171607 2.540648 3.055505 2.672346 2.142404 11 12 13 14 15 11 H 0.000000 12 H 1.824214 0.000000 13 H 3.040933 2.417887 0.000000 14 C 2.753621 3.482552 2.201194 0.000000 15 H 3.674672 4.188455 2.436229 1.085211 0.000000 16 H 2.514166 3.735344 3.054701 1.084173 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): 4.8744850 2.8863133 2.0529883 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 223.3429543393 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689129594 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 3.35D-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= 1.51D-03 9.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 7.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 4.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 2.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002514801 -0.000535525 -0.000024798 2 6 0.000594049 -0.000023006 -0.000202784 3 1 0.000319063 -0.000014386 0.000014357 4 1 0.000251990 -0.000129472 0.000015160 5 1 -0.000042683 -0.000036767 -0.000024913 6 6 -0.000214472 0.000551379 -0.000572781 7 1 -0.000046152 0.000062323 -0.000151054 8 1 -0.000075996 0.000122940 0.000012081 9 6 -0.002515633 -0.000531697 0.000024783 10 6 -0.000594068 -0.000022091 0.000202776 11 1 -0.000319091 -0.000013901 -0.000014358 12 1 -0.000252188 -0.000129087 -0.000015164 13 1 0.000042632 -0.000036830 0.000024912 14 6 0.000215317 0.000551043 0.000572804 15 1 0.000046247 0.000062250 0.000151058 16 1 0.000076184 0.000122827 -0.000012078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515633 RMS 0.000574481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021417244 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17063 # 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 1.689737 1.153758 -0.330230 2 6 0 1.520264 -0.000762 0.278112 3 1 0 1.287909 1.341859 -1.307999 4 1 0 2.231229 1.961084 0.125530 5 1 0 1.924747 -0.148833 1.264897 6 6 0 0.726360 -1.153691 -0.282637 7 1 0 1.203576 -2.092368 -0.019986 8 1 0 0.686181 -1.094648 -1.364473 9 6 0 -1.687976 1.156319 0.330269 10 6 0 -1.520265 0.001562 -0.278112 11 1 0 -1.285860 1.343776 1.308043 12 1 0 -2.228238 1.964484 -0.125463 13 1 0 -1.924975 -0.145860 -1.264901 14 6 0 -0.728117 -1.152593 0.282597 15 1 0 -1.206760 -2.090534 0.019914 16 1 0 -0.687848 -1.093650 1.364436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.073722 2.091021 0.000000 4 H 1.073642 2.092269 1.824362 0.000000 5 H 2.072777 1.076697 3.040973 2.417403 0.000000 6 C 2.500936 1.507968 2.755808 3.483253 2.200166 7 H 3.296959 2.136345 3.668788 4.184222 2.438922 8 H 2.670602 2.142515 2.510346 3.734271 3.056502 9 C 3.441688 3.410918 3.402094 4.006212 3.953318 10 C 3.410921 3.090988 3.277637 4.251630 3.777777 11 H 3.402091 3.277632 3.669873 3.761558 3.540867 12 H 4.006212 4.251627 3.761562 4.466526 4.862766 13 H 3.953322 3.777779 3.540874 4.862771 4.606544 14 C 3.397180 2.526253 3.580035 4.298533 3.001689 15 H 4.363224 3.445356 4.446128 5.314746 3.889283 16 H 3.684514 2.692630 4.120343 4.403100 2.779971 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.084191 1.752366 0.000000 9 C 3.397178 4.363223 3.684512 0.000000 10 C 2.526253 3.445356 2.692630 1.315948 0.000000 11 H 3.580032 4.446126 4.120340 1.073722 2.091021 12 H 4.298531 5.314745 4.403098 1.073642 2.092269 13 H 3.001690 3.889284 2.779973 2.072777 1.076697 14 C 1.560447 2.169370 2.171736 2.500936 1.507968 15 H 2.169370 2.410667 2.547851 3.296959 2.136345 16 H 2.171736 2.547851 3.055307 2.670602 2.142515 11 12 13 14 15 11 H 0.000000 12 H 1.824362 0.000000 13 H 3.040973 2.417403 0.000000 14 C 2.755808 3.483253 2.200166 0.000000 15 H 3.668789 4.184223 2.438922 1.085281 0.000000 16 H 2.510347 3.734272 3.056501 1.084191 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9060923 2.8364726 2.0347579 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 222.9871140661 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689508482 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002122728 -0.000515373 -0.000057961 2 6 0.000491886 0.000043996 -0.000175428 3 1 0.000278038 -0.000027365 0.000017110 4 1 0.000208977 -0.000113381 0.000007169 5 1 -0.000043767 -0.000016802 -0.000027167 6 6 -0.000164860 0.000470587 -0.000442834 7 1 -0.000040359 0.000057102 -0.000117915 8 1 -0.000056938 0.000099106 0.000016218 9 6 -0.002123525 -0.000512144 0.000057946 10 6 -0.000491806 0.000044755 0.000175424 11 1 -0.000278084 -0.000026943 -0.000017112 12 1 -0.000209151 -0.000113061 -0.000007173 13 1 0.000043746 -0.000016867 0.000027167 14 6 0.000165580 0.000470329 0.000442854 15 1 0.000040445 0.000057037 0.000117918 16 1 0.000057089 0.000099022 -0.000016216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123525 RMS 0.000485814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025044582 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48496 # 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 1.716822 1.148746 -0.332159 2 6 0 1.525833 -0.001921 0.276992 3 1 0 1.326855 1.340235 -1.314180 4 1 0 2.265148 1.949424 0.127079 5 1 0 1.919500 -0.153204 1.267726 6 6 0 0.724183 -1.147527 -0.287582 7 1 0 1.200785 -2.089386 -0.035129 8 1 0 0.677499 -1.080201 -1.368688 9 6 0 -1.715069 1.151348 0.332198 10 6 0 -1.525835 0.000411 -0.276991 11 1 0 -1.324809 1.342210 1.314224 12 1 0 -2.262176 1.952876 -0.127013 13 1 0 -1.919734 -0.150238 -1.267729 14 6 0 -0.725931 -1.146433 0.287543 15 1 0 -1.203965 -2.087557 0.035057 16 1 0 -0.679143 -1.079216 1.368652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.073827 2.091124 0.000000 4 H 1.073614 2.092083 1.824481 0.000000 5 H 2.072627 1.076761 3.041023 2.416938 0.000000 6 C 2.502036 1.507912 2.757911 3.483909 2.199192 7 H 3.292418 2.135553 3.662535 4.179853 2.441881 8 H 2.668855 2.142574 2.506620 3.733173 3.058198 9 C 3.495605 3.440425 3.464035 4.064619 3.973306 10 C 3.440427 3.101545 3.317940 4.281761 3.778900 11 H 3.464033 3.317936 3.733609 3.829597 3.572670 12 H 4.064619 4.281759 3.829600 4.534450 4.885415 13 H 3.973310 3.778902 3.572676 4.885419 4.600898 14 C 3.408653 2.525957 3.600411 4.307741 2.990914 15 H 4.374871 3.443865 4.469368 5.323573 3.875207 16 H 3.687441 2.685927 4.132233 4.402615 2.760549 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752331 0.000000 9 C 3.408651 4.374870 3.687439 0.000000 10 C 2.525957 3.443865 2.685927 1.315894 0.000000 11 H 3.600408 4.469366 4.132231 1.073827 2.091124 12 H 4.307740 5.323572 4.402613 1.073614 2.092083 13 H 2.990915 3.875208 2.760551 2.072627 1.076761 14 C 1.560000 2.169219 2.171889 2.502036 1.507912 15 H 2.169219 2.405775 2.554442 3.292419 2.135553 16 H 2.171889 2.554442 3.055079 2.668856 2.142574 11 12 13 14 15 11 H 0.000000 12 H 1.824481 0.000000 13 H 3.041023 2.416938 0.000000 14 C 2.757911 3.483909 2.199192 0.000000 15 H 3.662536 4.179853 2.441881 1.085348 0.000000 16 H 2.506621 3.733173 3.058197 1.084206 1.752331 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): 4.9393172 2.7874232 2.0167063 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 222.6373204585 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000008 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689826271 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.20D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001770190 -0.000498372 -0.000091050 2 6 0.000399515 0.000110162 -0.000148395 3 1 0.000241301 -0.000040265 0.000020752 4 1 0.000171515 -0.000097095 0.000000072 5 1 -0.000045139 0.000002663 -0.000030268 6 6 -0.000118986 0.000394742 -0.000322574 7 1 -0.000033064 0.000049592 -0.000086725 8 1 -0.000039888 0.000076788 0.000016665 9 6 -0.001770959 -0.000495682 0.000091035 10 6 -0.000399337 0.000110779 0.000148394 11 1 -0.000241366 -0.000039898 -0.000020756 12 1 -0.000171663 -0.000096834 -0.000000076 13 1 0.000045147 0.000002595 0.000030269 14 6 0.000119590 0.000394556 0.000322590 15 1 0.000033139 0.000049540 0.000086727 16 1 0.000040005 0.000076728 -0.000016663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770959 RMS 0.000407175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029788708 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79926 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744030 1.143205 -0.335050 2 6 0 1.530992 -0.002448 0.276134 3 1 0 1.367021 1.336497 -1.321876 4 1 0 2.298584 1.937834 0.127144 5 1 0 1.912801 -0.155397 1.271312 6 6 0 0.722316 -1.141410 -0.291707 7 1 0 1.198124 -2.086052 -0.048012 8 1 0 0.670304 -1.066918 -1.372115 9 6 0 -1.742286 1.145848 0.335088 10 6 0 -1.530994 -0.000107 -0.276134 11 1 0 -1.364981 1.338533 1.321920 12 1 0 -2.295629 1.941336 -0.127078 13 1 0 -1.913038 -0.152441 -1.271317 14 6 0 -0.724054 -1.140319 0.291668 15 1 0 -1.201299 -2.084227 0.047941 16 1 0 -0.671928 -1.065944 1.372079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.073929 2.091242 0.000000 4 H 1.073586 2.091910 1.824575 0.000000 5 H 2.072498 1.076825 3.041093 2.416519 0.000000 6 C 2.503047 1.507858 2.759876 3.484508 2.198296 7 H 3.287628 2.134778 3.655830 4.175326 2.445160 8 H 2.667027 2.142570 2.502867 3.731971 3.059801 9 C 3.550140 3.469353 3.528409 4.122998 3.991168 10 C 3.469354 3.111393 3.358360 4.310907 3.778681 11 H 3.528407 3.358356 3.801775 3.899790 3.602533 12 H 4.122998 4.310905 3.899792 4.601243 4.905372 13 H 3.991171 3.778683 3.602538 4.905375 4.593694 14 C 3.420335 2.525910 3.620875 4.317225 2.980399 15 H 4.386110 3.442570 4.491549 5.332206 3.861948 16 H 3.692083 2.680480 4.145651 4.404144 2.742276 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752277 0.000000 9 C 3.420334 4.386109 3.692082 0.000000 10 C 2.525910 3.442570 2.680480 1.315846 0.000000 11 H 3.620873 4.491548 4.145649 1.073929 2.091242 12 H 4.317224 5.332206 4.404143 1.073586 2.091910 13 H 2.980400 3.861949 2.742277 2.072498 1.076825 14 C 1.559587 2.169000 2.172049 2.503047 1.507858 15 H 2.169000 2.401342 2.560151 3.287629 2.134778 16 H 2.172049 2.560151 3.054863 2.667028 2.142570 11 12 13 14 15 11 H 0.000000 12 H 1.824575 0.000000 13 H 3.041093 2.416519 0.000000 14 C 2.759876 3.484508 2.198296 0.000000 15 H 3.655831 4.175326 2.445160 1.085416 0.000000 16 H 2.502867 3.731971 3.059800 1.084222 1.752277 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): 4.9740542 2.7392819 1.9989046 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 222.2941199446 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690090343 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 8.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001455698 -0.000486235 -0.000120359 2 6 0.000316104 0.000175501 -0.000124071 3 1 0.000209798 -0.000053512 0.000027703 4 1 0.000139470 -0.000080513 -0.000005331 5 1 -0.000047819 0.000021883 -0.000036343 6 6 -0.000079071 0.000324518 -0.000217004 7 1 -0.000024724 0.000040289 -0.000058741 8 1 -0.000025549 0.000056589 0.000014031 9 6 -0.001456445 -0.000484026 0.000120343 10 6 -0.000315829 0.000175990 0.000124073 11 1 -0.000209884 -0.000053193 -0.000027708 12 1 -0.000139594 -0.000080300 0.000005328 13 1 0.000047855 0.000021811 0.000036345 14 6 0.000079568 0.000324396 0.000217018 15 1 0.000024785 0.000040250 0.000058743 16 1 0.000025636 0.000056552 -0.000014030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456445 RMS 0.000339251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037051214 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11349 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771246 1.137077 -0.339135 2 6 0 1.535513 -0.002152 0.275626 3 1 0 1.408595 1.330113 -1.331489 4 1 0 2.331190 1.926518 0.125375 5 1 0 1.904091 -0.154765 1.275905 6 6 0 0.720842 -1.135459 -0.294818 7 1 0 1.195763 -2.082381 -0.058023 8 1 0 0.664946 -1.055252 -1.374642 9 6 0 -1.769511 1.139762 0.339174 10 6 0 -1.535515 0.000195 -0.275626 11 1 0 -1.406565 1.332212 1.331534 12 1 0 -2.328253 1.930071 -0.125309 13 1 0 -1.904326 -0.151822 -1.275910 14 6 0 -0.722571 -1.134371 0.294779 15 1 0 -1.198933 -2.080560 0.057952 16 1 0 -0.666553 -1.054286 1.374606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.074032 2.091377 0.000000 4 H 1.073557 2.091757 1.824646 0.000000 5 H 2.072404 1.076893 3.041198 2.416169 0.000000 6 C 2.503944 1.507806 2.761655 3.485038 2.197501 7 H 3.282547 2.134035 3.648579 4.170624 2.448837 8 H 2.665048 2.142496 2.498969 3.730600 3.061333 9 C 3.605145 3.497311 3.595512 4.180962 4.006072 10 C 3.497313 3.120111 3.398722 4.338540 3.776526 11 H 3.595511 3.398719 3.875155 3.972258 3.629688 12 H 4.180963 4.338539 3.972260 4.666183 4.921653 13 H 4.006075 3.776527 3.629693 4.921656 4.584300 14 C 3.432265 2.526109 3.641469 4.327031 2.970116 15 H 4.396911 3.441563 4.512476 5.340692 3.849786 16 H 3.698897 2.676534 4.161075 4.408201 2.725268 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752211 0.000000 9 C 3.432264 4.396911 3.698896 0.000000 10 C 2.526109 3.441563 2.676534 1.315806 0.000000 11 H 3.641467 4.512475 4.161073 1.074032 2.091377 12 H 4.327030 5.340692 4.408200 1.073557 2.091757 13 H 2.970117 3.849787 2.725269 2.072404 1.076893 14 C 1.559188 2.168686 2.172194 2.503944 1.507806 15 H 2.168686 2.397503 2.564688 3.282548 2.134035 16 H 2.172194 2.564688 3.054710 2.665048 2.142496 11 12 13 14 15 11 H 0.000000 12 H 1.824646 0.000000 13 H 3.041198 2.416169 0.000000 14 C 2.761655 3.485038 2.197501 0.000000 15 H 3.648580 4.170624 2.448836 1.085487 0.000000 16 H 2.498969 3.730600 3.061332 1.084240 1.752211 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): 5.0100394 2.6923806 1.9815212 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 221.9601848429 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000069 0.000000 Rot= 1.000000 0.000000 0.000145 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) = -231.690308608 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= 4.10D-02 3.37D-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= 1.20D-03 7.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.001179369 -0.000480381 -0.000143233 2 6 0.000243761 0.000239604 -0.000104284 3 1 0.000184360 -0.000067564 0.000041175 4 1 0.000112885 -0.000063825 -0.000008852 5 1 -0.000052368 0.000041088 -0.000048368 6 6 -0.000046500 0.000260826 -0.000129018 7 1 -0.000016141 0.000030067 -0.000034847 8 1 -0.000014198 0.000038976 0.000009524 9 6 -0.001180106 -0.000478595 0.000143217 10 6 -0.000243391 0.000239982 0.000104290 11 1 -0.000184466 -0.000067284 -0.000041180 12 1 -0.000112982 -0.000063653 0.000008850 13 1 0.000052434 0.000041008 0.000048372 14 6 0.000046900 0.000260754 0.000129029 15 1 0.000016187 0.000030041 0.000034849 16 1 0.000014257 0.000038955 -0.000009524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180106 RMS 0.000283200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049488274 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42765 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798232 1.130335 -0.344594 2 6 0 1.539124 -0.000845 0.275535 3 1 0 1.451628 1.320580 -1.343319 4 1 0 2.362464 1.915737 0.121503 5 1 0 1.892781 -0.150651 1.281688 6 6 0 0.719837 -1.129826 -0.296742 7 1 0 1.193894 -2.078415 -0.064575 8 1 0 0.661732 -1.045696 -1.376177 9 6 0 -1.796508 1.133061 0.344633 10 6 0 -1.539124 0.001508 -0.275535 11 1 0 -1.449613 1.322744 1.343363 12 1 0 -2.359543 1.919337 -0.121437 13 1 0 -1.893010 -0.147725 -1.281693 14 6 0 -0.721557 -1.128739 0.296703 15 1 0 -1.197058 -2.076597 0.064505 16 1 0 -0.663324 -1.044735 1.376141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 H 1.074141 2.091532 0.000000 4 H 1.073527 2.091626 1.824702 0.000000 5 H 2.072356 1.076968 3.041348 2.415904 0.000000 6 C 2.504707 1.507757 2.763210 3.485486 2.196822 7 H 3.277150 2.133344 3.640711 4.165745 2.452987 8 H 2.662876 2.142355 2.494850 3.729024 3.062815 9 C 3.660218 3.523770 3.665341 4.237855 4.017069 10 C 3.523771 3.127186 3.438707 4.363978 3.771746 11 H 3.665340 3.438705 3.954170 4.046791 3.653258 12 H 4.237855 4.363977 4.046793 4.728254 4.933141 13 H 4.017071 3.771747 3.653261 4.933142 4.571996 14 C 3.444418 2.526514 3.662180 4.337132 2.960003 15 H 4.407214 3.440926 4.531921 5.349035 3.838999 16 H 3.708250 2.674288 4.178899 4.415191 2.709609 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752142 0.000000 9 C 3.444417 4.407213 3.708249 0.000000 10 C 2.526514 3.440926 2.674288 1.315776 0.000000 11 H 3.662179 4.531920 4.178898 1.074141 2.091532 12 H 4.337132 5.349035 4.415190 1.073527 2.091626 13 H 2.960003 3.838999 2.709610 2.072356 1.076968 14 C 1.558779 2.168261 2.172306 2.504707 1.507757 15 H 2.168261 2.394434 2.567765 3.277151 2.133344 16 H 2.172306 2.567765 3.054674 2.662876 2.142355 11 12 13 14 15 11 H 0.000000 12 H 1.824702 0.000000 13 H 3.041348 2.415904 0.000000 14 C 2.763210 3.485486 2.196822 0.000000 15 H 3.640712 4.165746 2.452987 1.085565 0.000000 16 H 2.494851 3.729024 3.062815 1.084267 1.752142 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): 5.0468277 2.6472561 1.9648071 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 221.6400981927 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690489407 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 3.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-03 7.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.31D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-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 0.000942320 -0.000480873 -0.000158481 2 6 0.000185949 0.000300756 -0.000089787 3 1 0.000165460 -0.000082539 0.000064365 4 1 0.000091602 -0.000047724 -0.000011068 5 1 -0.000058908 0.000060148 -0.000069432 6 6 -0.000021693 0.000204542 -0.000059717 7 1 -0.000008485 0.000020383 -0.000015671 8 1 -0.000005658 0.000024326 0.000005081 9 6 -0.000943055 -0.000479448 0.000158464 10 6 -0.000185488 0.000301046 0.000089796 11 1 -0.000165588 -0.000082287 -0.000064372 12 1 -0.000091675 -0.000047585 0.000011066 13 1 0.000059002 0.000060057 0.000069437 14 6 0.000022006 0.000204509 0.000059725 15 1 0.000008516 0.000020370 0.000015672 16 1 0.000005695 0.000024318 -0.000005081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943055 RMS 0.000240288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070877829 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74173 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824655 1.123003 -0.351469 2 6 0 1.541587 0.001611 0.275874 3 1 0 1.495917 1.307584 -1.357395 4 1 0 2.391851 1.905753 0.115426 5 1 0 1.878475 -0.142584 1.288667 6 6 0 0.719344 -1.124666 -0.297375 7 1 0 1.192678 -2.074216 -0.067260 8 1 0 0.660839 -1.038670 -1.376680 9 6 0 -1.822943 1.125769 0.351507 10 6 0 -1.541583 0.003968 -0.275874 11 1 0 -1.493922 1.309815 1.357439 12 1 0 -2.388945 1.909397 -0.115362 13 1 0 -1.878691 -0.139680 -1.288671 14 6 0 -0.721056 -1.123579 0.297337 15 1 0 -1.195835 -2.072400 0.067189 16 1 0 -0.662420 -1.037709 1.376644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.074256 2.091702 0.000000 4 H 1.073499 2.091518 1.824748 0.000000 5 H 2.072354 1.077049 3.041542 2.415726 0.000000 6 C 2.505325 1.507713 2.764516 3.485846 2.196269 7 H 3.271449 2.132730 3.632213 4.160714 2.457653 8 H 2.660518 2.142157 2.490509 3.727252 3.064259 9 C 3.714721 3.548170 3.737409 4.292854 4.023367 10 C 3.548171 3.132151 3.477860 4.386548 3.763783 11 H 3.737409 3.477858 4.038498 4.122738 3.672500 12 H 4.292854 4.386547 4.122739 4.786365 4.938907 13 H 4.023368 3.763784 3.672502 4.938908 4.556202 14 C 3.456693 2.527067 3.682888 4.347428 2.950025 15 H 4.416926 3.440720 4.549644 5.357193 3.829828 16 H 3.720296 2.673860 4.199261 4.425292 2.695392 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752081 0.000000 9 C 3.456693 4.416926 3.720295 0.000000 10 C 2.527067 3.440720 2.673860 1.315753 0.000000 11 H 3.682887 4.549643 4.199260 1.074256 2.091702 12 H 4.347428 5.357193 4.425292 1.073499 2.091518 13 H 2.950026 3.829828 2.695392 2.072354 1.077049 14 C 1.558344 2.167722 2.172366 2.505325 1.507713 15 H 2.167722 2.392295 2.569162 3.271449 2.132730 16 H 2.172366 2.569162 3.054801 2.660518 2.142157 11 12 13 14 15 11 H 0.000000 12 H 1.824748 0.000000 13 H 3.041542 2.415726 0.000000 14 C 2.764516 3.485846 2.196269 0.000000 15 H 3.632214 4.160714 2.457652 1.085653 0.000000 16 H 2.490509 3.727252 3.064258 1.084304 1.752081 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): 5.0838622 2.6045410 1.9490382 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 221.3393381258 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000149 0.000000 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690641085 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 3.45D-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= 1.02D-03 6.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-15 1.06D-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 0.000745751 -0.000485202 -0.000166458 2 6 0.000144934 0.000355005 -0.000080117 3 1 0.000152738 -0.000097663 0.000098267 4 1 0.000074887 -0.000033445 -0.000013096 5 1 -0.000066953 0.000078142 -0.000100698 6 6 -0.000004032 0.000156239 -0.000008787 7 1 -0.000003126 0.000013221 -0.000001602 8 1 0.000000610 0.000012910 0.000003077 9 6 -0.000746492 -0.000484077 0.000166442 10 6 -0.000144391 0.000355231 0.000080129 11 1 -0.000152889 -0.000097429 -0.000098274 12 1 -0.000074938 -0.000033331 0.000013095 13 1 0.000067074 0.000078038 0.000100704 14 6 0.000004272 0.000156234 0.000008793 15 1 0.000003146 0.000013216 0.000001603 16 1 -0.000000590 0.000012911 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746492 RMS 0.000210926 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 = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103960948 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05576 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850190 1.115160 -0.359612 2 6 0 1.542789 0.005237 0.276580 3 1 0 1.541027 1.291155 -1.373378 4 1 0 2.418944 1.896737 0.107293 5 1 0 1.861145 -0.130486 1.296601 6 6 0 0.719354 -1.120081 -0.296743 7 1 0 1.192187 -2.069853 -0.066046 8 1 0 0.662208 -1.034348 -1.376192 9 6 0 -1.848489 1.117964 0.359650 10 6 0 -1.542779 0.007596 -0.276580 11 1 0 -1.539058 1.293454 1.373422 12 1 0 -2.416053 1.900423 -0.107228 13 1 0 -1.861342 -0.127607 -1.296605 14 6 0 -0.721059 -1.118994 0.296705 15 1 0 -1.195338 -2.068037 0.065976 16 1 0 -0.663783 -1.033385 1.376156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.074374 2.091877 0.000000 4 H 1.073473 2.091430 1.824789 0.000000 5 H 2.072389 1.077133 3.041764 2.415622 0.000000 6 C 2.505802 1.507676 2.765565 3.486122 2.195844 7 H 3.265495 2.132209 3.623145 4.155577 2.462815 8 H 2.658029 2.141918 2.486019 3.725333 3.065654 9 C 3.767966 3.570130 3.810800 4.345246 4.024660 10 C 3.570130 3.134760 3.515729 4.405845 3.752421 11 H 3.810799 3.515728 4.126965 4.199145 3.687124 12 H 4.345246 4.405844 4.199145 4.839755 4.938597 13 H 4.024661 3.752421 3.687125 4.938598 4.536699 14 C 3.468936 2.527708 3.703381 4.357767 2.940190 15 H 4.425958 3.440953 4.565480 5.365089 3.822386 16 H 3.734862 2.675213 4.221920 4.438338 2.682688 6 7 8 9 10 6 C 0.000000 7 H 1.085753 0.000000 8 H 1.084355 1.752036 0.000000 9 C 3.468935 4.425958 3.734862 0.000000 10 C 2.527708 3.440953 2.675213 1.315737 0.000000 11 H 3.703380 4.565479 4.221920 1.074374 2.091877 12 H 4.357767 5.365089 4.438337 1.073473 2.091430 13 H 2.940190 3.822386 2.682689 2.072389 1.077133 14 C 1.557873 2.167079 2.172366 2.505802 1.507676 15 H 2.167079 2.391173 2.568821 3.265495 2.132209 16 H 2.172366 2.568821 3.055106 2.658029 2.141918 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 H 3.041764 2.415622 0.000000 14 C 2.765565 3.486122 2.195844 0.000000 15 H 3.623145 4.155577 2.462815 1.085753 0.000000 16 H 2.486019 3.725333 3.065654 1.084355 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1206755 2.5647340 1.9344126 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 221.0623908986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690771236 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-02 3.48D-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= 9.34D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-06 5.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000589477 -0.000488988 -0.000168514 2 6 0.000119826 0.000397391 -0.000074107 3 1 0.000144561 -0.000111122 0.000139700 4 1 0.000061620 -0.000022313 -0.000015921 5 1 -0.000075136 0.000093353 -0.000139412 6 6 0.000007892 0.000116163 0.000025529 7 1 -0.000000946 0.000010139 0.000007446 8 1 0.000005267 0.000004730 0.000005117 9 6 -0.000590222 -0.000488100 0.000168497 10 6 -0.000119220 0.000397578 0.000074121 11 1 -0.000144732 -0.000110899 -0.000139707 12 1 -0.000061654 -0.000022219 0.000015921 13 1 0.000075280 0.000093235 0.000139418 14 6 -0.000007715 0.000116177 -0.000025525 15 1 0.000000961 0.000010137 -0.000007446 16 1 -0.000005260 0.000004738 -0.000005117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590222 RMS 0.000193468 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147174085 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36982 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874656 1.106908 -0.368718 2 6 0 1.542788 0.009928 0.277521 3 1 0 1.586473 1.271660 -1.390640 4 1 0 2.443669 1.888699 0.097467 5 1 0 1.841144 -0.114717 1.305057 6 6 0 0.719795 -1.116079 -0.295010 7 1 0 1.192374 -2.065378 -0.061348 8 1 0 0.665532 -1.032566 -1.374842 9 6 0 -1.872968 1.109749 0.368756 10 6 0 -1.542771 0.012287 -0.277521 11 1 0 -1.584534 1.274028 1.390683 12 1 0 -2.440789 1.892422 -0.097403 13 1 0 -1.841317 -0.111868 -1.305060 14 6 0 -0.721494 -1.114992 0.294972 15 1 0 -1.195518 -2.063562 0.061278 16 1 0 -0.667104 -1.031598 1.374806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.074485 2.092042 0.000000 4 H 1.073453 2.091360 1.824824 0.000000 5 H 2.072441 1.077210 3.041986 2.415571 0.000000 6 C 2.506154 1.507647 2.766376 3.486326 2.195532 7 H 3.259353 2.131787 3.613607 4.150383 2.468409 8 H 2.655488 2.141652 2.481500 3.723339 3.066980 9 C 3.819497 3.589612 3.884510 4.394736 4.021268 10 C 3.589613 3.135084 3.552074 4.421905 3.737855 11 H 3.884510 3.552073 4.217944 4.275119 3.697460 12 H 4.394736 4.421904 4.275120 4.888345 4.932590 13 H 4.021269 3.737855 3.697461 4.932591 4.513672 14 C 3.480993 2.528383 3.723454 4.367999 2.930518 15 H 4.434269 3.441575 4.579437 5.372648 3.816582 16 H 3.751483 2.678140 4.246329 4.453834 2.671487 6 7 8 9 10 6 C 0.000000 7 H 1.085862 0.000000 8 H 1.084415 1.752007 0.000000 9 C 3.480993 4.434268 3.751483 0.000000 10 C 2.528383 3.441575 2.678140 1.315723 0.000000 11 H 3.723454 4.579437 4.246328 1.074485 2.092042 12 H 4.367999 5.372648 4.453834 1.073453 2.091360 13 H 2.930518 3.816582 2.671487 2.072441 1.077210 14 C 1.557368 2.166353 2.172306 2.506154 1.507647 15 H 2.166353 2.391039 2.566885 3.259353 2.131787 16 H 2.172306 2.566885 3.055566 2.655488 2.141652 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 H 3.041986 2.415571 0.000000 14 C 2.766376 3.486326 2.195532 0.000000 15 H 3.613607 4.150383 2.468409 1.085862 0.000000 16 H 2.481500 3.723339 3.066980 1.084415 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1571209 2.5279720 1.9209593 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 220.8109031016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885974 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-02 3.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470356 -0.000488786 -0.000166007 2 6 0.000106956 0.000425117 -0.000070801 3 1 0.000138455 -0.000120964 0.000182265 4 1 0.000050897 -0.000014901 -0.000019660 5 1 -0.000081582 0.000104157 -0.000179621 6 6 0.000015676 0.000084351 0.000046358 7 1 -0.000001644 0.000011080 0.000012260 8 1 0.000008767 -0.000000592 0.000010773 9 6 -0.000471100 -0.000488079 0.000165990 10 6 -0.000106308 0.000425283 0.000070816 11 1 -0.000138641 -0.000120748 -0.000182273 12 1 -0.000050920 -0.000014824 0.000019660 13 1 0.000081742 0.000104028 0.000179627 14 6 -0.000015547 0.000084378 -0.000046355 15 1 0.000001660 0.000011078 -0.000012259 16 1 -0.000008768 -0.000000578 -0.000010773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488786 RMS 0.000184262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194337905 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68397 # 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 1.898077 1.098334 -0.378433 2 6 0 1.541774 0.015499 0.278538 3 1 0 1.631910 1.249645 -1.408475 4 1 0 2.466280 1.881490 0.086407 5 1 0 1.819032 -0.095905 1.313544 6 6 0 0.720563 -1.112578 -0.292425 7 1 0 1.193104 -2.060807 -0.053865 8 1 0 0.670357 -1.032904 -1.372808 9 6 0 -1.896402 1.101211 0.378470 10 6 0 -1.541749 0.017857 -0.278537 11 1 0 -1.630005 1.252081 1.408518 12 1 0 -2.463412 1.885247 -0.086343 13 1 0 -1.819176 -0.093090 -1.313547 14 6 0 -0.722256 -1.111490 0.292387 15 1 0 -1.196241 -2.058989 0.053795 16 1 0 -0.671929 -1.031929 1.372773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.074583 2.092189 0.000000 4 H 1.073436 2.091303 1.824849 0.000000 5 H 2.072496 1.077275 3.042188 2.415551 0.000000 6 C 2.506406 1.507629 2.766988 3.486473 2.195312 7 H 3.253076 2.131457 3.603694 4.145161 2.474355 8 H 2.652971 2.141369 2.477072 3.721336 3.068209 9 C 3.869236 3.606912 3.957802 4.441524 4.013963 10 C 3.606912 3.133441 3.586945 4.435157 3.720553 11 H 3.957802 3.586945 4.309936 4.350136 3.704313 12 H 4.441524 4.435156 4.350136 4.932719 4.921785 13 H 4.013963 3.720553 3.704314 4.921786 4.487557 14 C 3.492774 2.529057 3.742992 4.378027 2.921013 15 H 4.441882 3.442490 4.591703 5.379824 3.812156 16 H 3.769572 2.682338 4.271837 4.471141 2.661679 6 7 8 9 10 6 C 0.000000 7 H 1.085976 0.000000 8 H 1.084480 1.751987 0.000000 9 C 3.492774 4.441882 3.769572 0.000000 10 C 2.529057 3.442490 2.682338 1.315710 0.000000 11 H 3.742992 4.591702 4.271837 1.074583 2.092189 12 H 4.378027 5.379824 4.471141 1.073436 2.091303 13 H 2.921013 3.812157 2.661679 2.072496 1.077275 14 C 1.556834 2.165571 2.172192 2.506406 1.507629 15 H 2.165571 2.391769 2.563636 3.253076 2.131457 16 H 2.172192 2.563636 3.056132 2.652971 2.141369 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 H 3.042188 2.415551 0.000000 14 C 2.766988 3.486473 2.195312 0.000000 15 H 3.603694 4.145161 2.474355 1.085976 0.000000 16 H 2.477072 3.721336 3.068209 1.084480 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1934319 2.4940040 1.9085386 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 220.5833239434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989646 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= 3.90D-02 3.48D-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= 7.67D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382045 -0.000484098 -0.000159869 2 6 0.000102063 0.000439422 -0.000069786 3 1 0.000132305 -0.000126306 0.000220256 4 1 0.000042297 -0.000010713 -0.000023655 5 1 -0.000084927 0.000110053 -0.000215823 6 6 0.000020569 0.000060404 0.000057475 7 1 -0.000003992 0.000014498 0.000014097 8 1 0.000011286 -0.000003716 0.000018037 9 6 -0.000382782 -0.000483524 0.000159852 10 6 -0.000101394 0.000439579 0.000069801 11 1 -0.000132498 -0.000126098 -0.000220263 12 1 -0.000042314 -0.000010649 0.000023655 13 1 0.000085095 0.000109917 0.000215829 14 6 -0.000020477 0.000060438 -0.000057473 15 1 0.000004014 0.000014492 -0.000014097 16 1 -0.000011291 -0.000003698 -0.000018038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484098 RMS 0.000179450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238852578 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99820 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920619 1.089491 -0.388446 2 6 0 1.539984 0.021758 0.279483 3 1 0 1.677175 1.225642 -1.426282 4 1 0 2.487215 1.874892 0.074530 5 1 0 1.795379 -0.074712 1.321642 6 6 0 0.721550 -1.109453 -0.289242 7 1 0 1.194218 -2.056130 -0.044340 8 1 0 0.676225 -1.034857 -1.370268 9 6 0 -1.918957 1.092402 0.388483 10 6 0 -1.539949 0.024113 -0.279483 11 1 0 -1.675306 1.228146 1.426323 12 1 0 -2.484357 1.878680 -0.074467 13 1 0 -1.795491 -0.071933 -1.321644 14 6 0 -0.723239 -1.108363 0.289204 15 1 0 -1.197348 -2.054311 0.044270 16 1 0 -0.677800 -1.033872 1.370233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.074665 2.092317 0.000000 4 H 1.073421 2.091257 1.824864 0.000000 5 H 2.072548 1.077324 3.042363 2.415550 0.000000 6 C 2.506585 1.507621 2.767444 3.486577 2.195164 7 H 3.246691 2.131205 3.593471 4.139916 2.480588 8 H 2.650537 2.141073 2.472831 3.719377 3.069326 9 C 3.917394 3.622490 4.030297 4.486113 4.003652 10 C 3.622490 3.130245 3.620594 4.446207 3.701051 11 H 4.030296 3.620594 4.401873 4.424049 3.708645 12 H 4.486113 4.446207 4.424049 4.973806 4.907239 13 H 4.003653 3.701051 3.708646 4.907239 4.458846 14 C 3.504248 2.529712 3.761975 4.387813 2.911665 15 H 4.448871 3.443599 4.602553 5.386609 3.808793 16 H 3.788589 2.687500 4.297884 4.489663 2.653104 6 7 8 9 10 6 C 0.000000 7 H 1.086089 0.000000 8 H 1.084545 1.751971 0.000000 9 C 3.504248 4.448871 3.788589 0.000000 10 C 2.529712 3.443599 2.687500 1.315700 0.000000 11 H 3.761974 4.602553 4.297884 1.074665 2.092317 12 H 4.387813 5.386609 4.489663 1.073421 2.091257 13 H 2.911665 3.808793 2.653105 2.072548 1.077324 14 C 1.556282 2.164753 2.172038 2.506585 1.507621 15 H 2.164753 2.393208 2.559391 3.246691 2.131205 16 H 2.172038 2.559391 3.056752 2.650537 2.141073 11 12 13 14 15 11 H 0.000000 12 H 1.824864 0.000000 13 H 3.042363 2.415550 0.000000 14 C 2.767444 3.486577 2.195164 0.000000 15 H 3.593471 4.139916 2.480588 1.086089 0.000000 16 H 2.472831 3.719377 3.069326 1.084545 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2300837 2.4623598 1.8969207 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 220.3761184209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691085044 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= 3.94D-02 3.47D-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= 6.92D-04 4.90D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-10 2.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-15 9.14D-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 0.000316575 -0.000476400 -0.000150769 2 6 0.000101954 0.000444024 -0.000070838 3 1 0.000125039 -0.000127508 0.000251201 4 1 0.000035596 -0.000008707 -0.000027178 5 1 -0.000084866 0.000111661 -0.000245505 6 6 0.000023414 0.000043224 0.000062276 7 1 -0.000006761 0.000018645 0.000014157 8 1 0.000012908 -0.000005337 0.000024973 9 6 -0.000317300 -0.000475925 0.000150752 10 6 -0.000101277 0.000444179 0.000070853 11 1 -0.000125233 -0.000127309 -0.000251207 12 1 -0.000035609 -0.000008654 0.000027178 13 1 0.000085036 0.000111524 0.000245511 14 6 -0.000023347 0.000043263 -0.000062275 15 1 0.000006789 0.000018635 -0.000014157 16 1 -0.000012916 -0.000005316 -0.000024974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476400 RMS 0.000176447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277442202 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.31250 # 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 1.942487 1.080405 -0.398530 2 6 0 1.537632 0.028544 0.280246 3 1 0 1.722227 1.200075 -1.443620 4 1 0 2.506924 1.868683 0.062155 5 1 0 1.770657 -0.051692 1.329037 6 6 0 0.722670 -1.106578 -0.285671 7 1 0 1.195581 -2.051325 -0.033403 8 1 0 0.682763 -1.037972 -1.367370 9 6 0 -1.940839 1.083349 0.398567 10 6 0 -1.537587 0.030895 -0.280245 11 1 0 -1.720397 1.202647 1.443661 12 1 0 -2.504075 1.872501 -0.062092 13 1 0 -1.770734 -0.048950 -1.329039 14 6 0 -0.724355 -1.105486 0.285633 15 1 0 -1.198703 -2.049503 0.033333 16 1 0 -0.684343 -1.036978 1.367334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.074732 2.092433 0.000000 4 H 1.073407 2.091220 1.824869 0.000000 5 H 2.072597 1.077359 3.042515 2.415558 0.000000 6 C 2.506709 1.507623 2.767781 3.486650 2.195073 7 H 3.240204 2.131017 3.582969 4.134637 2.487065 8 H 2.648222 2.140770 2.468837 3.717493 3.070322 9 C 3.964290 3.636809 4.101869 4.529075 3.991152 10 C 3.636809 3.125881 3.653329 4.455645 3.679822 11 H 4.101869 3.653329 4.493113 4.496933 3.711330 12 H 4.529075 4.455645 4.496933 5.012540 4.889897 13 H 3.991153 3.679822 3.711330 4.889897 4.427960 14 C 3.515430 2.530344 3.780435 4.397362 2.902457 15 H 4.455324 3.444819 4.612265 5.393022 3.806205 16 H 3.808126 2.693376 4.324055 4.508940 2.645615 6 7 8 9 10 6 C 0.000000 7 H 1.086200 0.000000 8 H 1.084607 1.751951 0.000000 9 C 3.515430 4.455324 3.808126 0.000000 10 C 2.530344 3.444819 2.693376 1.315696 0.000000 11 H 3.780435 4.612264 4.324055 1.074732 2.092433 12 H 4.397361 5.393022 4.508940 1.073407 2.091220 13 H 2.902457 3.806205 2.645615 2.072597 1.077359 14 C 1.555722 2.163919 2.171856 2.506709 1.507623 15 H 2.163919 2.395214 2.554423 3.240204 2.131017 16 H 2.171856 2.554423 3.057382 2.648222 2.140770 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 H 3.042515 2.415558 0.000000 14 C 2.767781 3.486650 2.195073 0.000000 15 H 3.582970 4.134637 2.487065 1.086200 0.000000 16 H 2.468837 3.717493 3.070322 1.084607 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2676107 2.4325426 1.8858702 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 220.1853110444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000287 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173811 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-02 3.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-04 4.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-06 3.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-15 8.82D-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 0.000266312 -0.000467189 -0.000139249 2 6 0.000104749 0.000442547 -0.000073602 3 1 0.000116409 -0.000125489 0.000275339 4 1 0.000030479 -0.000007941 -0.000029860 5 1 -0.000081843 0.000110023 -0.000268758 6 6 0.000024792 0.000031237 0.000063188 7 1 -0.000009250 0.000022454 0.000013260 8 1 0.000013758 -0.000005995 0.000030612 9 6 -0.000267023 -0.000466789 0.000139233 10 6 -0.000104075 0.000442706 0.000073618 11 1 -0.000116601 -0.000125302 -0.000275345 12 1 -0.000030491 -0.000007896 0.000029859 13 1 0.000082011 0.000109890 0.000268763 14 6 -0.000024744 0.000031278 -0.000063186 15 1 0.000009284 0.000022440 -0.000013259 16 1 -0.000013767 -0.000005973 -0.000030612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467189 RMS 0.000173968 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 = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310196393 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.62682 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963867 1.071085 -0.408530 2 6 0 1.534892 0.035738 0.280746 3 1 0 1.767078 1.173248 -1.460197 4 1 0 2.525782 1.862686 0.049499 5 1 0 1.745221 -0.027255 1.335518 6 6 0 0.723862 -1.103852 -0.281866 7 1 0 1.197087 -2.046369 -0.021521 8 1 0 0.689697 -1.041903 -1.364221 9 6 0 -1.962233 1.074060 0.408566 10 6 0 -1.534835 0.038085 -0.280745 11 1 0 -1.765289 1.175888 1.460237 12 1 0 -2.522943 1.866533 -0.049436 13 1 0 -1.745261 -0.024552 -1.335519 14 6 0 -0.725542 -1.102758 0.281828 15 1 0 -1.200202 -2.044544 0.021452 16 1 0 -0.691283 -1.040897 1.364186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.074788 2.092540 0.000000 4 H 1.073393 2.091191 1.824867 0.000000 5 H 2.072645 1.077381 3.042648 2.415574 0.000000 6 C 2.506792 1.507636 2.768022 3.486699 2.195032 7 H 3.233611 2.130880 3.572200 4.129308 2.493758 8 H 2.646048 2.140463 2.465127 3.715703 3.071194 9 C 4.010226 3.650251 4.172514 4.570902 3.977104 10 C 3.650251 3.120657 3.685422 4.463950 3.657232 11 H 4.172514 3.685421 4.583291 4.568935 3.713057 12 H 4.570902 4.463950 4.568935 5.049696 4.870498 13 H 3.977104 3.657232 3.713057 4.870498 4.395215 14 C 3.526344 2.530955 3.798422 4.406693 2.893378 15 H 4.461318 3.446092 4.621063 5.399093 3.804175 16 H 3.827899 2.699785 4.350071 4.528654 2.639099 6 7 8 9 10 6 C 0.000000 7 H 1.086306 0.000000 8 H 1.084665 1.751925 0.000000 9 C 3.526344 4.461318 3.827899 0.000000 10 C 2.530955 3.446092 2.699785 1.315699 0.000000 11 H 3.798422 4.621063 4.350071 1.074788 2.092540 12 H 4.406693 5.399092 4.528654 1.073393 2.091191 13 H 2.893379 3.804175 2.639100 2.072645 1.077381 14 C 1.555160 2.163083 2.171655 2.506792 1.507636 15 H 2.163083 2.397676 2.548941 3.233611 2.130880 16 H 2.171655 2.548941 3.057991 2.646048 2.140463 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 H 3.042648 2.415574 0.000000 14 C 2.768022 3.486699 2.195032 0.000000 15 H 3.572200 4.129308 2.493758 1.086306 0.000000 16 H 2.465127 3.715703 3.071194 1.084665 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3064940 2.4041363 1.8751914 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 220.0074291080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000299 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256790 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= 4.01D-02 3.39D-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= 5.81D-04 4.43D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-06 4.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 0.000225031 -0.000457097 -0.000125685 2 6 0.000109497 0.000437305 -0.000077585 3 1 0.000106505 -0.000121108 0.000294037 4 1 0.000026533 -0.000007792 -0.000031649 5 1 -0.000076510 0.000106043 -0.000286786 6 6 0.000025115 0.000022848 0.000061657 7 1 -0.000011236 0.000025529 0.000011844 8 1 0.000013990 -0.000006045 0.000034791 9 6 -0.000225727 -0.000456759 0.000125670 10 6 -0.000108831 0.000437470 0.000077600 11 1 -0.000106690 -0.000120936 -0.000294042 12 1 -0.000026544 -0.000007753 0.000031649 13 1 0.000076672 0.000105917 0.000286790 14 6 -0.000025080 0.000022889 -0.000061656 15 1 0.000011275 0.000025512 -0.000011843 16 1 -0.000013999 -0.000006022 -0.000034791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457097 RMS 0.000171454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338928369 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94116 # 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 1.984902 1.061531 -0.418345 2 6 0 1.531890 0.043257 0.280932 3 1 0 1.811744 1.145372 -1.475821 4 1 0 2.544075 1.856768 0.036704 5 1 0 1.719329 -0.001693 1.340942 6 6 0 0.725082 -1.101196 -0.277934 7 1 0 1.198667 -2.041242 -0.009025 8 1 0 0.696839 -1.046396 -1.360899 9 6 0 -1.983283 1.064539 0.418381 10 6 0 -1.531822 0.045599 -0.280930 11 1 0 -1.809998 1.148080 1.475859 12 1 0 -2.541244 1.860641 -0.036641 13 1 0 -1.719330 0.000972 -1.340942 14 6 0 -0.726759 -1.100100 0.277897 15 1 0 -1.201775 -2.039414 0.008956 16 1 0 -0.698431 -1.045379 1.360864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.074834 2.092643 0.000000 4 H 1.073380 2.091169 1.824862 0.000000 5 H 2.072695 1.077393 3.042770 2.415598 0.000000 6 C 2.506841 1.507661 2.768182 3.486729 2.195039 7 H 3.226904 2.130785 3.561160 4.123917 2.500652 8 H 2.644026 2.140154 2.461720 3.714018 3.071944 9 C 4.055443 3.663107 4.242260 4.611971 3.961983 10 C 3.663107 3.114807 3.717082 4.471483 3.633551 11 H 4.242260 3.717082 4.672198 4.640189 3.714341 12 H 4.611971 4.471483 4.640189 5.085850 4.849589 13 H 3.961983 3.633551 3.714341 4.849589 4.360836 14 C 3.537019 2.531554 3.815975 4.415834 2.884426 15 H 4.466918 3.447377 4.629116 5.404849 3.802545 16 H 3.847718 2.706606 4.375746 4.548594 2.633486 6 7 8 9 10 6 C 0.000000 7 H 1.086407 0.000000 8 H 1.084718 1.751889 0.000000 9 C 3.537019 4.466918 3.847718 0.000000 10 C 2.531554 3.447377 2.706606 1.315709 0.000000 11 H 3.815975 4.629116 4.375746 1.074834 2.092643 12 H 4.415834 5.404849 4.548594 1.073380 2.091169 13 H 2.884426 3.802545 2.633486 2.072695 1.077393 14 C 1.554603 2.162253 2.171443 2.506841 1.507661 15 H 2.162253 2.400510 2.543092 3.226904 2.130785 16 H 2.171443 2.543092 3.058557 2.644026 2.140154 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 H 3.042770 2.415598 0.000000 14 C 2.768182 3.486729 2.195039 0.000000 15 H 3.561160 4.123917 2.500652 1.086407 0.000000 16 H 2.461720 3.714019 3.071944 1.084718 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3471273 2.3768287 1.8647375 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 219.8397655967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691334239 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= 4.05D-02 3.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-04 4.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-12 1.97D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-15 8.03D-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 0.000188057 -0.000445978 -0.000110230 2 6 0.000115781 0.000429348 -0.000082259 3 1 0.000095437 -0.000114941 0.000308699 4 1 0.000023341 -0.000007908 -0.000032626 5 1 -0.000069404 0.000100306 -0.000300857 6 6 0.000024649 0.000016742 0.000058412 7 1 -0.000012738 0.000027832 0.000010095 8 1 0.000013737 -0.000005687 0.000037699 9 6 -0.000188736 -0.000445695 0.000110215 10 6 -0.000115127 0.000429522 0.000082274 11 1 -0.000095612 -0.000114785 -0.000308704 12 1 -0.000023353 -0.000007874 0.000032626 13 1 0.000069556 0.000100190 0.000300861 14 6 -0.000024623 0.000016782 -0.000058412 15 1 0.000012780 0.000027812 -0.000010094 16 1 -0.000013746 -0.000005665 -0.000037699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445978 RMS 0.000168645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366177295 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25550 # 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 2.005699 1.051745 -0.427909 2 6 0 1.528723 0.051039 0.280766 3 1 0 1.856236 1.116597 -1.490363 4 1 0 2.562012 1.850829 0.023864 5 1 0 1.693177 0.024784 1.345213 6 6 0 0.726304 -1.098555 -0.273951 7 1 0 1.200272 -2.035928 0.003852 8 1 0 0.704055 -1.051269 -1.357459 9 6 0 -2.004095 1.054784 0.427945 10 6 0 -1.528643 0.053377 -0.280764 11 1 0 -1.854533 1.119372 1.490401 12 1 0 -2.559190 1.854730 -0.023801 13 1 0 -1.693137 0.027408 -1.345212 14 6 0 -0.727976 -1.097456 0.273914 15 1 0 -1.203371 -2.034098 -0.003921 16 1 0 -0.705656 -1.050242 1.357423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.074873 2.092743 0.000000 4 H 1.073367 2.091155 1.824855 0.000000 5 H 2.072748 1.077397 3.042883 2.415633 0.000000 6 C 2.506859 1.507698 2.768267 3.486744 2.195091 7 H 3.220071 2.130726 3.549842 4.118448 2.507736 8 H 2.642160 2.139846 2.458623 3.712442 3.072570 9 C 4.100115 3.675591 4.311134 4.652558 3.946150 10 C 3.675591 3.108506 3.748463 4.478514 3.608981 11 H 4.311134 3.748463 4.759702 4.710799 3.715569 12 H 4.652558 4.478514 4.710799 5.121425 4.827580 13 H 3.946150 3.608981 3.715569 4.827580 4.324988 14 C 3.547478 2.532149 3.833126 4.424809 2.875602 15 H 4.472172 3.448649 4.636548 5.410317 3.801203 16 H 3.867455 2.713754 4.400950 4.568615 2.628731 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 3.547478 4.472172 3.867454 0.000000 10 C 2.532149 3.448649 2.713754 1.315727 0.000000 11 H 3.833126 4.636548 4.400950 1.074873 2.092743 12 H 4.424809 5.410317 4.568615 1.073367 2.091155 13 H 2.875602 3.801203 2.628731 2.072748 1.077397 14 C 1.554055 2.161435 2.171226 2.506859 1.507698 15 H 2.161435 2.403656 2.536985 3.220071 2.130726 16 H 2.171226 2.536985 3.059064 2.642160 2.139846 11 12 13 14 15 11 H 0.000000 12 H 1.824855 0.000000 13 H 3.042883 2.415633 0.000000 14 C 2.768267 3.486744 2.195091 0.000000 15 H 3.549842 4.118448 2.507736 1.086503 0.000000 16 H 2.458623 3.712442 3.072570 1.084767 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3898296 2.3503919 1.8544012 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 219.6802570851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405948 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= 4.08D-02 3.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-04 4.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-06 4.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000151979 -0.000433250 -0.000092841 2 6 0.000123476 0.000418903 -0.000087139 3 1 0.000083237 -0.000107286 0.000320337 4 1 0.000020560 -0.000008094 -0.000032866 5 1 -0.000060863 0.000093120 -0.000311867 6 6 0.000023541 0.000011956 0.000053738 7 1 -0.000013833 0.000029418 0.000008068 8 1 0.000013089 -0.000005026 0.000039566 9 6 -0.000152639 -0.000433022 0.000092826 10 6 -0.000122838 0.000419088 0.000087154 11 1 -0.000083401 -0.000107148 -0.000320341 12 1 -0.000020572 -0.000008064 0.000032866 13 1 0.000061005 0.000093017 0.000311870 14 6 -0.000023523 0.000011994 -0.000053737 15 1 0.000013878 0.000029397 -0.000008067 16 1 -0.000013097 -0.000005005 -0.000039566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433250 RMS 0.000165387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394660716 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56984 # 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 2.026338 1.041727 -0.437176 2 6 0 1.525471 0.059037 0.280224 3 1 0 1.900551 1.087041 -1.503735 4 1 0 2.579758 1.844793 0.011045 5 1 0 1.666928 0.052006 1.348266 6 6 0 0.727505 -1.095882 -0.269974 7 1 0 1.201865 -2.030418 0.016928 8 1 0 0.711248 -1.056381 -1.353944 9 6 0 -2.024749 1.044797 0.437211 10 6 0 -1.525379 0.061370 -0.280222 11 1 0 -1.898894 1.089883 1.503772 12 1 0 -2.576946 1.848721 -0.010982 13 1 0 -1.666846 0.054590 -1.348264 14 6 0 -0.729174 -1.094782 0.269937 15 1 0 -1.204956 -2.028584 -0.016997 16 1 0 -0.712856 -1.055343 1.353908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315754 0.000000 3 H 1.074906 2.092841 0.000000 4 H 1.073356 2.091149 1.824848 0.000000 5 H 2.072806 1.077392 3.042989 2.415680 0.000000 6 C 2.506849 1.507748 2.768276 3.486744 2.195190 7 H 3.213104 2.130696 3.538237 4.112892 2.515001 8 H 2.640452 2.139538 2.455838 3.710976 3.073074 9 C 4.144378 3.687876 4.379160 4.692878 3.929902 10 C 3.687876 3.101901 3.779680 4.485263 3.583696 11 H 4.379160 3.779680 4.845708 4.780842 3.717049 12 H 4.692878 4.485263 4.780842 5.156753 4.804810 13 H 3.929902 3.583696 3.717049 4.804810 4.287812 14 C 3.557741 2.532751 3.849898 4.433639 2.866918 15 H 4.477122 3.449889 4.643456 5.415524 3.800068 16 H 3.887012 2.721167 4.425588 4.588614 2.624809 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084812 1.751783 0.000000 9 C 3.557741 4.477122 3.887012 0.000000 10 C 2.532751 3.449889 2.721167 1.315754 0.000000 11 H 3.849898 4.643456 4.425588 1.074906 2.092841 12 H 4.433639 5.415524 4.588614 1.073356 2.091149 13 H 2.866918 3.800068 2.624809 2.072806 1.077392 14 C 1.553518 2.160634 2.171008 2.506849 1.507748 15 H 2.160634 2.407061 2.530700 3.213104 2.130696 16 H 2.171008 2.530700 3.059499 2.640452 2.139538 11 12 13 14 15 11 H 0.000000 12 H 1.824848 0.000000 13 H 3.042989 2.415680 0.000000 14 C 2.768276 3.486744 2.195190 0.000000 15 H 3.538237 4.112892 2.515001 1.086594 0.000000 16 H 2.455838 3.710976 3.073074 1.084812 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4348750 2.3246505 1.8440993 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 219.5272338510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000324 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471325 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-02 3.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-04 4.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-06 4.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-12 1.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000114296 -0.000418173 -0.000073348 2 6 0.000132593 0.000405773 -0.000091809 3 1 0.000069870 -0.000098260 0.000329478 4 1 0.000017928 -0.000008222 -0.000032388 5 1 -0.000051070 0.000084619 -0.000320249 6 6 0.000021861 0.000007822 0.000047681 7 1 -0.000014585 0.000030323 0.000005768 8 1 0.000012092 -0.000004113 0.000040539 9 6 -0.000114933 -0.000418001 0.000073334 10 6 -0.000131975 0.000405972 0.000091823 11 1 -0.000070020 -0.000098142 -0.000329482 12 1 -0.000017941 -0.000008196 0.000032388 13 1 0.000051199 0.000084530 0.000320252 14 6 -0.000021850 0.000007857 -0.000047681 15 1 0.000014631 0.000030301 -0.000005767 16 1 -0.000012098 -0.000004093 -0.000040539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418173 RMS 0.000161583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427512840 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88418 # 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 2.046892 1.031475 -0.446106 2 6 0 1.522208 0.067209 0.279287 3 1 0 1.944683 1.056809 -1.515870 4 1 0 2.597465 1.838590 -0.001693 5 1 0 1.640738 0.079822 1.350053 6 6 0 0.728671 -1.093136 -0.266053 7 1 0 1.203419 -2.024701 0.030044 8 1 0 0.718327 -1.061605 -1.350397 9 6 0 -2.045319 1.034576 0.446141 10 6 0 -1.522104 0.069537 -0.279285 11 1 0 -1.943071 1.059718 1.515906 12 1 0 -2.594661 1.842544 0.001756 13 1 0 -1.640614 0.082366 -1.350050 14 6 0 -0.730335 -1.092034 0.266016 15 1 0 -1.206502 -2.022865 -0.030113 16 1 0 -0.719943 -1.060555 1.350361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.074935 2.092936 0.000000 4 H 1.073344 2.091152 1.824839 0.000000 5 H 2.072870 1.077380 3.043091 2.415742 0.000000 6 C 2.506811 1.507813 2.768212 3.486732 2.195335 7 H 3.205991 2.130689 3.526333 4.107236 2.522437 8 H 2.638903 2.139232 2.453366 3.709621 3.073455 9 C 4.188353 3.700119 4.446357 4.733121 3.913518 10 C 3.700119 3.095132 3.810835 4.491932 3.557866 11 H 4.446357 3.810835 4.930143 4.850383 3.719058 12 H 4.733121 4.491932 4.850383 5.192129 4.781600 13 H 3.913518 3.557866 3.719058 4.781600 4.249451 14 C 3.567828 2.533371 3.866311 4.442350 2.858386 15 H 4.481809 3.451086 4.649928 5.420498 3.799068 16 H 3.906310 2.728790 4.449578 4.608502 2.621693 6 7 8 9 10 6 C 0.000000 7 H 1.086680 0.000000 8 H 1.084852 1.751709 0.000000 9 C 3.567828 4.481809 3.906310 0.000000 10 C 2.533371 3.451086 2.728790 1.315787 0.000000 11 H 3.866311 4.649928 4.449578 1.074935 2.092936 12 H 4.442350 5.420498 4.608502 1.073344 2.091152 13 H 2.858386 3.799068 2.621693 2.072870 1.077380 14 C 1.552995 2.159851 2.170792 2.506811 1.507813 15 H 2.159851 2.410672 2.524309 3.205991 2.130689 16 H 2.170792 2.524309 3.059855 2.638903 2.139232 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 H 3.043091 2.415742 0.000000 14 C 2.768212 3.486732 2.195335 0.000000 15 H 3.526333 4.107236 2.522437 1.086680 0.000000 16 H 2.453366 3.709621 3.073455 1.084852 1.751709 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): 5.4825255 2.2994516 1.8337595 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 219.3791668999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529455 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= 4.13D-02 3.35D-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= 7.29D-04 4.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-06 4.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-12 1.65D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073122 -0.000399986 -0.000051550 2 6 0.000143151 0.000389604 -0.000095907 3 1 0.000055274 -0.000087893 0.000336194 4 1 0.000015255 -0.000008187 -0.000031150 5 1 -0.000040120 0.000074861 -0.000325995 6 6 0.000019637 0.000003873 0.000040212 7 1 -0.000015011 0.000030513 0.000003200 8 1 0.000010763 -0.000002983 0.000040652 9 6 -0.000073731 -0.000399876 0.000051537 10 6 -0.000142557 0.000389818 0.000095920 11 1 -0.000055408 -0.000087798 -0.000336198 12 1 -0.000015268 -0.000008164 0.000031150 13 1 0.000040234 0.000074789 0.000325997 14 6 -0.000019632 0.000003905 -0.000040212 15 1 0.000015058 0.000030490 -0.000003199 16 1 -0.000010767 -0.000002966 -0.000040652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399986 RMS 0.000157189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468807157 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19852 # 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 2.067435 1.020989 -0.454663 2 6 0 1.519016 0.075510 0.277940 3 1 0 1.988615 1.026015 -1.526716 4 1 0 2.615289 1.832143 -0.014288 5 1 0 1.614783 0.108071 1.350541 6 6 0 0.729782 -1.090274 -0.262242 7 1 0 1.204907 -2.018773 0.043030 8 1 0 0.725200 -1.066804 -1.346866 9 6 0 -2.065878 1.024121 0.454698 10 6 0 -1.518900 0.077833 -0.277937 11 1 0 -1.987050 1.028991 1.526751 12 1 0 -2.612496 1.836124 0.014350 13 1 0 -1.614617 0.110576 -1.350537 14 6 0 -0.731442 -1.089170 0.262205 15 1 0 -1.207980 -2.016934 -0.043098 16 1 0 -0.726824 -1.065744 1.346829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.074958 2.093028 0.000000 4 H 1.073334 2.091165 1.824829 0.000000 5 H 2.072939 1.077360 3.043186 2.415822 0.000000 6 C 2.506746 1.507892 2.768074 3.486709 2.195524 7 H 3.198720 2.130697 3.514119 4.101465 2.530030 8 H 2.637518 2.138930 2.451215 3.708382 3.073710 9 C 4.232166 3.712489 4.512750 4.773486 3.897300 10 C 3.712489 3.088355 3.842025 4.498737 3.531689 11 H 4.512750 3.842025 5.012941 4.919489 3.721874 12 H 4.773486 4.498737 4.919489 5.227864 4.758304 13 H 3.897300 3.531689 3.721874 4.758304 4.210090 14 C 3.577763 2.534026 3.882390 4.450969 2.850023 15 H 4.486280 3.452231 4.656058 5.425276 3.798140 16 H 3.925266 2.736564 4.472843 4.628186 2.619347 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 3.577763 4.486280 3.925266 0.000000 10 C 2.534026 3.452231 2.736564 1.315827 0.000000 11 H 3.882390 4.656058 4.472843 1.074958 2.093028 12 H 4.450969 5.425276 4.628186 1.073334 2.091165 13 H 2.850023 3.798140 2.619347 2.072939 1.077360 14 C 1.552489 2.159085 2.170579 2.506746 1.507892 15 H 2.159085 2.414425 2.517884 3.198720 2.130697 16 H 2.170579 2.517884 3.060125 2.637518 2.138930 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 H 3.043186 2.415822 0.000000 14 C 2.768074 3.486709 2.195524 0.000000 15 H 3.514119 4.101465 2.530030 1.086759 0.000000 16 H 2.451215 3.708382 3.073710 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5330630 2.2746400 1.8233084 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 219.2344396918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_irc.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579158 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-02 3.38D-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= 7.59D-04 4.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-06 4.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-10 2.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-15 7.36D-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 0.000026970 -0.000377981 -0.000027285 2 6 0.000155050 0.000370045 -0.000099129 3 1 0.000039412 -0.000076211 0.000340121 4 1 0.000012390 -0.000007872 -0.000029048 5 1 -0.000028103 0.000063915 -0.000328679 6 6 0.000016894 -0.000000248 0.000031341 7 1 -0.000015079 0.000029878 0.000000411 8 1 0.000009113 -0.000001689 0.000039828 9 6 -0.000027545 -0.000377941 0.000027272 10 6 -0.000154487 0.000370278 0.000099142 11 1 -0.000039528 -0.000076140 -0.000340124 12 1 -0.000012402 -0.000007854 0.000029048 13 1 0.000028200 0.000063861 0.000328681 14 6 -0.000016895 -0.000000221 -0.000031341 15 1 0.000015124 0.000029855 -0.000000410 16 1 -0.000009116 -0.000001674 -0.000039828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377981 RMS 0.000152235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524815151 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51286 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31439 3 -0.00465 0.62866 4 -0.00965 0.94293 5 -0.01552 1.25718 6 -0.02167 1.57141 7 -0.02768 1.88562 8 -0.03325 2.19978 9 -0.03823 2.51383 10 -0.04256 2.82778 11 -0.04630 3.14171 12 -0.04955 3.45577 13 -0.05240 3.76996 14 -0.05491 4.08423 15 -0.05713 4.39854 16 -0.05908 4.71286 17 -0.06080 5.02719 18 -0.06231 5.34152 19 -0.06364 5.65585 20 -0.06481 5.97018 21 -0.06584 6.28452 22 -0.06675 6.59886 23 -0.06754 6.91320 24 -0.06823 7.22756 25 -0.06884 7.54192 26 -0.06936 7.85628 27 -0.06981 8.17063 28 -0.07019 8.48496 29 -0.07050 8.79926 30 -0.07077 9.11349 31 -0.07099 9.42765 32 -0.07117 9.74173 33 -0.07132 10.05576 34 -0.07145 10.36982 35 -0.07156 10.68397 36 -0.07167 10.99820 37 -0.07176 11.31250 38 -0.07185 11.62682 39 -0.07194 11.94116 40 -0.07201 12.25550 41 -0.07208 12.56984 42 -0.07215 12.88418 43 -0.07221 13.19852 44 -0.07226 13.51286 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067435 1.020989 -0.454663 2 6 0 1.519016 0.075510 0.277940 3 1 0 1.988615 1.026015 -1.526716 4 1 0 2.615289 1.832143 -0.014288 5 1 0 1.614783 0.108071 1.350541 6 6 0 0.729782 -1.090274 -0.262242 7 1 0 1.204907 -2.018773 0.043030 8 1 0 0.725200 -1.066804 -1.346866 9 6 0 -2.065878 1.024121 0.454698 10 6 0 -1.518900 0.077833 -0.277937 11 1 0 -1.987050 1.028991 1.526751 12 1 0 -2.612496 1.836124 0.014350 13 1 0 -1.614617 0.110576 -1.350537 14 6 0 -0.731442 -1.089170 0.262205 15 1 0 -1.207980 -2.016934 -0.043098 16 1 0 -0.726824 -1.065744 1.346829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.074958 2.093028 0.000000 4 H 1.073334 2.091165 1.824829 0.000000 5 H 2.072939 1.077360 3.043186 2.415822 0.000000 6 C 2.506746 1.507892 2.768074 3.486709 2.195524 7 H 3.198720 2.130697 3.514119 4.101465 2.530030 8 H 2.637518 2.138930 2.451215 3.708382 3.073710 9 C 4.232166 3.712489 4.512750 4.773486 3.897300 10 C 3.712489 3.088355 3.842025 4.498737 3.531689 11 H 4.512750 3.842025 5.012941 4.919489 3.721874 12 H 4.773486 4.498737 4.919489 5.227864 4.758304 13 H 3.897300 3.531689 3.721874 4.758304 4.210090 14 C 3.577763 2.534026 3.882390 4.450969 2.850023 15 H 4.486280 3.452231 4.656058 5.425276 3.798140 16 H 3.925266 2.736564 4.472843 4.628186 2.619347 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 3.577763 4.486280 3.925266 0.000000 10 C 2.534026 3.452231 2.736564 1.315827 0.000000 11 H 3.882390 4.656058 4.472843 1.074958 2.093028 12 H 4.450969 5.425276 4.628186 1.073334 2.091165 13 H 2.850023 3.798140 2.619347 2.072939 1.077360 14 C 1.552489 2.159085 2.170579 2.506746 1.507892 15 H 2.159085 2.414425 2.517884 3.198720 2.130697 16 H 2.170579 2.517884 3.060125 2.637518 2.138930 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 H 3.043186 2.415822 0.000000 14 C 2.768074 3.486709 2.195524 0.000000 15 H 3.514119 4.101465 2.530030 1.086759 0.000000 16 H 2.451215 3.708382 3.073710 1.084887 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5330630 2.2746400 1.8233084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185865 0.548314 0.399826 0.396278 -0.040425 -0.078619 2 C 0.548314 5.267892 -0.054759 -0.051179 0.398271 0.268840 3 H 0.399826 -0.054759 0.471517 -0.021811 0.002328 -0.002003 4 H 0.396278 -0.051179 -0.021811 0.467698 -0.002170 0.002621 5 H -0.040425 0.398271 0.002328 -0.002170 0.462421 -0.041344 6 C -0.078619 0.268840 -0.002003 0.002621 -0.041344 5.459645 7 H 0.000914 -0.048456 0.000067 -0.000063 -0.000441 0.387636 8 H 0.001887 -0.049951 0.002350 0.000054 0.002264 0.391173 9 C -0.000012 0.000818 0.000002 0.000009 0.000025 0.000743 10 C 0.000818 0.001076 0.000060 0.000007 0.000144 -0.091706 11 H 0.000002 0.000060 0.000000 0.000000 0.000032 -0.000006 12 H 0.000009 0.000007 0.000000 0.000000 0.000000 -0.000071 13 H 0.000025 0.000144 0.000032 0.000000 0.000013 -0.000211 14 C 0.000743 -0.091706 -0.000006 -0.000071 -0.000211 0.246648 15 H -0.000048 0.003914 0.000000 0.000001 -0.000032 -0.044729 16 H 0.000117 -0.001501 0.000006 0.000000 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000914 0.001887 -0.000012 0.000818 0.000002 0.000009 2 C -0.048456 -0.049951 0.000818 0.001076 0.000060 0.000007 3 H 0.000067 0.002350 0.000002 0.000060 0.000000 0.000000 4 H -0.000063 0.000054 0.000009 0.000007 0.000000 0.000000 5 H -0.000441 0.002264 0.000025 0.000144 0.000032 0.000000 6 C 0.387636 0.391173 0.000743 -0.091706 -0.000006 -0.000071 7 H 0.504487 -0.023299 -0.000048 0.003914 0.000000 0.000001 8 H -0.023299 0.500307 0.000117 -0.001501 0.000006 0.000000 9 C -0.000048 0.000117 5.185865 0.548314 0.399826 0.396278 10 C 0.003914 -0.001501 0.548314 5.267892 -0.054759 -0.051179 11 H 0.000000 0.000006 0.399826 -0.054759 0.471517 -0.021811 12 H 0.000001 0.000000 0.396278 -0.051179 -0.021811 0.467698 13 H -0.000032 0.001932 -0.040425 0.398271 0.002328 -0.002170 14 C -0.044729 -0.041275 -0.078619 0.268840 -0.002003 0.002621 15 H -0.001539 -0.000989 0.000914 -0.048456 0.000067 -0.000063 16 H -0.000989 0.002894 0.001887 -0.049951 0.002350 0.000054 13 14 15 16 1 C 0.000025 0.000743 -0.000048 0.000117 2 C 0.000144 -0.091706 0.003914 -0.001501 3 H 0.000032 -0.000006 0.000000 0.000006 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246648 -0.044729 -0.041275 7 H -0.000032 -0.044729 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040425 -0.078619 0.000914 0.001887 10 C 0.398271 0.268840 -0.048456 -0.049951 11 H 0.002328 -0.002003 0.000067 0.002350 12 H -0.002170 0.002621 -0.000063 0.000054 13 H 0.462421 -0.041344 -0.000441 0.002264 14 C -0.041344 5.459645 0.387636 0.391173 15 H -0.000441 0.387636 0.504487 -0.023299 16 H 0.002264 0.391173 -0.023299 0.500307 Mulliken charges: 1 1 C -0.415694 2 C -0.191785 3 H 0.202392 4 H 0.208625 5 H 0.217193 6 C -0.457341 7 H 0.222578 8 H 0.214033 9 C -0.415694 10 C -0.191785 11 H 0.202392 12 H 0.208625 13 H 0.217193 14 C -0.457341 15 H 0.222578 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004677 2 C 0.025408 6 C -0.020731 9 C -0.004677 10 C 0.025408 14 C -0.020731 APT charges: 1 1 C -0.903168 2 C -0.480132 3 H 0.394947 4 H 0.595984 5 H 0.423318 6 C -0.914513 7 H 0.501428 8 H 0.382136 9 C -0.903168 10 C -0.480132 11 H 0.394947 12 H 0.595984 13 H 0.423318 14 C -0.914513 15 H 0.501428 16 H 0.382136 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087763 2 C -0.056814 6 C -0.030949 9 C 0.087763 10 C -0.056814 14 C -0.030949 Electronic spatial extent (au): = 723.7238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1946 ZZ= -36.3206 XY= 0.0028 XZ= 0.5870 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6263 ZZ= 2.5004 XY= 0.0028 XZ= 0.5870 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0176 YYY= -0.6050 ZZZ= 0.0001 XYY= -0.0121 XXY= 7.6832 XXZ= -0.0013 XZZ= 0.0009 YZZ= 1.1667 YYZ= 0.0014 XYZ= -0.9337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2485 YYYY= -258.7774 ZZZZ= -99.8111 XXXY= 0.2163 XXXZ= 37.9781 YYYX= 0.1034 YYYZ= -0.0275 ZZZX= 28.6570 ZZZY= -0.0233 XXYY= -131.7741 XXZZ= -117.7596 YYZZ= -63.0206 XXYZ= -0.0116 YYXZ= 11.5276 ZZXY= 0.0416 N-N= 2.192344396918D+02 E-N=-9.767301365656D+02 KE= 2.312753264333D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.616 0.012 52.550 -4.480 0.003 52.013 This type of calculation cannot be archived. LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 15 minutes 20.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 20:21:20 2013.