Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3924. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\IRC\qlochairoptfreqfrozenIRC80.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=80,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=80,44=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=80,44=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=80,44=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; ------------- qlochairIRC80 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10146 -1.20006 -0.27182 H -1.37789 -2.12687 0.19545 H -1.02417 -1.2344 -1.34085 C -1.40077 0.00977 0.34812 H -1.65521 0.01196 1.39245 C -1.10125 1.20335 -0.27598 H -1.35034 2.13874 0.1887 H -0.99738 1.23314 -1.34254 C 1.01162 -1.21855 0.20349 H 1.43889 -2.1332 -0.17197 H 0.69041 -1.29178 1.22326 C 1.4946 -0.00125 -0.31578 H 2.54731 -0.00599 -0.55717 C 1.02986 1.20738 0.20549 H 1.46924 2.12186 -0.15642 H 0.66353 1.28274 1.20795 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 = 80 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101463 -1.200058 -0.271821 2 1 0 -1.377891 -2.126868 0.195448 3 1 0 -1.024166 -1.234398 -1.340855 4 6 0 -1.400769 0.009770 0.348124 5 1 0 -1.655214 0.011960 1.392453 6 6 0 -1.101245 1.203346 -0.275977 7 1 0 -1.350343 2.138743 0.188703 8 1 0 -0.997382 1.233144 -1.342538 9 6 0 1.011619 -1.218549 0.203488 10 1 0 1.438886 -2.133202 -0.171966 11 1 0 0.690408 -1.291780 1.223256 12 6 0 1.494600 -0.001253 -0.315782 13 1 0 2.547312 -0.005990 -0.557168 14 6 0 1.029860 1.207376 0.205490 15 1 0 1.469244 2.121856 -0.156421 16 1 0 0.663531 1.282739 1.207949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074118 0.000000 3 H 1.072375 1.811588 0.000000 4 C 1.391976 2.142208 2.131298 0.000000 5 H 2.132003 2.466640 3.069626 1.074881 0.000000 6 C 2.403408 3.374774 2.661297 1.379798 2.123662 7 H 3.379588 4.265705 3.718067 2.135529 2.462756 8 H 2.660402 3.714818 2.467688 2.125489 3.066628 9 C 2.165959 2.556338 2.555321 2.710960 3.168563 10 H 2.708155 2.840645 2.870675 3.595339 4.077080 11 H 2.335480 2.455935 3.085080 2.613983 2.688923 12 C 2.859827 3.609820 2.985901 2.970531 3.583234 13 H 3.849776 4.524574 3.857279 4.050573 4.632771 14 C 3.250554 4.112730 3.545767 2.713405 3.169783 15 H 4.202019 5.126562 4.345620 3.598951 4.075894 16 H 3.386621 4.100973 3.959886 2.573147 2.650566 6 7 8 9 10 6 C 0.000000 7 H 1.073753 0.000000 8 H 1.072020 1.813667 0.000000 9 C 3.249564 4.104936 3.526625 0.000000 10 H 4.194716 5.114626 4.317167 1.077085 0.000000 11 H 3.418095 4.123524 3.975824 1.071665 1.793002 12 C 2.862002 3.595523 2.964446 1.408802 2.137521 13 H 3.854028 4.510867 3.836289 2.099345 2.429407 14 C 2.184820 2.555992 2.550836 2.425995 3.386627 15 H 2.732283 2.840681 2.877660 3.390762 4.255195 16 H 2.307114 2.413978 3.044022 2.717821 3.764837 11 12 13 14 15 11 H 0.000000 12 C 2.163521 0.000000 13 H 2.875979 1.080042 0.000000 14 C 2.719716 1.395884 2.087238 0.000000 15 H 3.763377 2.129232 2.418793 1.077177 0.000000 16 H 2.574705 2.158950 2.885323 1.069953 1.792985 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): 4.6312486 3.6300686 2.3030388 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 227.3319327584 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 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=4724128. 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) = -231.566782170 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700455. 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= 4.71D-02 9.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-05 7.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 6.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.96D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17372 -11.17190 -11.17110 -11.17044 -11.16162 Alpha occ. eigenvalues -- -11.14887 -1.09020 -1.03660 -0.94020 -0.87551 Alpha occ. eigenvalues -- -0.76155 -0.74387 -0.65338 -0.62923 -0.60427 Alpha occ. eigenvalues -- -0.57480 -0.53299 -0.52677 -0.50371 -0.50262 Alpha occ. eigenvalues -- -0.45190 -0.30210 -0.28305 Alpha virt. eigenvalues -- 0.13341 0.16205 0.27297 0.28289 0.31307 Alpha virt. eigenvalues -- 0.31978 0.32839 0.34902 0.37635 0.38372 Alpha virt. eigenvalues -- 0.38578 0.39569 0.40985 0.52054 0.53462 Alpha virt. eigenvalues -- 0.57759 0.57882 0.86563 0.89907 0.91105 Alpha virt. eigenvalues -- 0.93393 0.98273 1.00196 1.05703 1.06350 Alpha virt. eigenvalues -- 1.08578 1.10542 1.11112 1.14300 1.17272 Alpha virt. eigenvalues -- 1.21737 1.28379 1.29926 1.32972 1.33992 Alpha virt. eigenvalues -- 1.35344 1.38492 1.39587 1.42332 1.43090 Alpha virt. eigenvalues -- 1.44806 1.45963 1.53666 1.63489 1.66324 Alpha virt. eigenvalues -- 1.74981 1.87463 1.96396 2.19617 2.28747 Alpha virt. eigenvalues -- 2.65141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314349 0.388501 0.395458 0.420383 -0.038283 -0.112883 2 H 0.388501 0.470981 -0.022367 -0.046340 -0.001789 0.003172 3 H 0.395458 -0.022367 0.452163 -0.050228 0.001978 0.000146 4 C 0.420383 -0.046340 -0.050228 5.324607 0.404452 0.440596 5 H -0.038283 -0.001789 0.001978 0.404452 0.455701 -0.039044 6 C -0.112883 0.003172 0.000146 0.440596 -0.039044 5.326408 7 H 0.003121 -0.000059 -0.000003 -0.047009 -0.001763 0.389576 8 H -0.000006 -0.000002 0.001643 -0.050374 0.001991 0.396502 9 C 0.112605 -0.009249 -0.007754 -0.047489 0.000304 -0.013554 10 H -0.002118 -0.000008 -0.000164 0.001126 -0.000008 0.000091 11 H -0.025775 -0.000630 0.000735 -0.016150 0.000615 0.000291 12 C -0.024324 0.000491 -0.001700 -0.017209 0.000076 -0.023551 13 H 0.000427 -0.000001 0.000011 -0.000004 0.000000 0.000338 14 C -0.012748 0.000106 0.000476 -0.046806 0.000210 0.082279 15 H 0.000079 0.000000 -0.000001 0.001131 -0.000008 -0.000973 16 H 0.000360 -0.000013 -0.000003 -0.018178 0.000684 -0.027025 7 8 9 10 11 12 1 C 0.003121 -0.000006 0.112605 -0.002118 -0.025775 -0.024324 2 H -0.000059 -0.000002 -0.009249 -0.000008 -0.000630 0.000491 3 H -0.000003 0.001643 -0.007754 -0.000164 0.000735 -0.001700 4 C -0.047009 -0.050374 -0.047489 0.001126 -0.016150 -0.017209 5 H -0.001763 0.001991 0.000304 -0.000008 0.000615 0.000076 6 C 0.389576 0.396502 -0.013554 0.000091 0.000291 -0.023551 7 H 0.468924 -0.022046 0.000108 0.000000 -0.000012 0.000485 8 H -0.022046 0.448539 0.000488 -0.000001 -0.000003 -0.001871 9 C 0.000108 0.000488 5.328103 0.388226 0.397506 0.405821 10 H 0.000000 -0.000001 0.388226 0.487720 -0.030603 -0.047782 11 H -0.000012 -0.000003 0.397506 -0.030603 0.498186 -0.053203 12 C 0.000485 -0.001871 0.405821 -0.047782 -0.053203 5.340288 13 H -0.000001 0.000017 -0.048522 -0.002819 0.003287 0.395063 14 C -0.008235 -0.006849 -0.106155 0.003330 -0.000115 0.424118 15 H -0.000013 -0.000174 0.003326 -0.000047 -0.000108 -0.048435 16 H -0.000803 0.000782 0.000142 -0.000102 0.002865 -0.052743 13 14 15 16 1 C 0.000427 -0.012748 0.000079 0.000360 2 H -0.000001 0.000106 0.000000 -0.000013 3 H 0.000011 0.000476 -0.000001 -0.000003 4 C -0.000004 -0.046806 0.001131 -0.018178 5 H 0.000000 0.000210 -0.000008 0.000684 6 C 0.000338 0.082279 -0.000973 -0.027025 7 H -0.000001 -0.008235 -0.000013 -0.000803 8 H 0.000017 -0.006849 -0.000174 0.000782 9 C -0.048522 -0.106155 0.003326 0.000142 10 H -0.002819 0.003330 -0.000047 -0.000102 11 H 0.003287 -0.000115 -0.000108 0.002865 12 C 0.395063 0.424118 -0.048435 -0.052743 13 H 0.473605 -0.049440 -0.002965 0.003311 14 C -0.049440 5.331182 0.388722 0.400412 15 H -0.002965 0.388722 0.486887 -0.030671 16 H 0.003311 0.400412 -0.030671 0.495041 Mulliken charges: 1 1 C -0.419146 2 H 0.217207 3 H 0.229609 4 C -0.252508 5 H 0.214883 6 C -0.422370 7 H 0.217730 8 H 0.231361 9 C -0.403905 10 H 0.203158 11 H 0.223112 12 C -0.295524 13 H 0.227691 14 C -0.400488 15 H 0.203249 16 H 0.225941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027670 4 C -0.037625 6 C 0.026721 9 C 0.022365 12 C -0.067832 14 C 0.028702 APT charges: 1 1 C -0.982094 2 H 0.533071 3 H 0.411563 4 C -0.355309 5 H 0.457818 6 C -0.971911 7 H 0.531044 8 H 0.408194 9 C -0.916181 10 H 0.544275 11 H 0.382956 12 C -0.657916 13 H 0.592234 14 C -0.904098 15 H 0.545753 16 H 0.380604 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037461 4 C 0.102509 6 C -0.032674 9 C 0.011049 12 C -0.065683 14 C 0.022259 Electronic spatial extent (au): = 598.4001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0938 Y= 0.0226 Z= 0.7101 Tot= 0.7166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0382 YY= -36.0919 ZZ= -38.3295 XY= 0.0698 XZ= -0.8221 YZ= 0.0323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5517 YY= 2.3947 ZZ= 0.1570 XY= 0.0698 XZ= -0.8221 YZ= 0.0323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0259 YYY= 0.3125 ZZZ= 2.2289 XYY= -0.4050 XXY= -0.2637 XXZ= -0.1161 XZZ= -4.4085 YZZ= 0.0077 YYZ= 0.6060 XYZ= -0.0415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.4521 YYYY= -310.5084 ZZZZ= -84.7521 XXXY= 0.6115 XXXZ= -11.0634 YYYX= 0.2242 YYYZ= 0.1733 ZZZX= 2.0690 ZZZY= 0.0118 XXYY= -116.6512 XXZZ= -84.7850 YYZZ= -68.7318 XXYZ= 0.0476 YYXZ= -3.2930 ZZXY= -0.0367 N-N= 2.273319327584D+02 E-N=-9.928308960443D+02 KE= 2.310542421885D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.574 -0.136 74.991 -6.353 0.027 44.060 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 0.018253110 -0.000136716 0.004119456 2 1 0.000179517 0.000087947 0.000089198 3 1 0.000092159 0.000045663 -0.000057088 4 6 -0.003768770 0.000035303 -0.016334854 5 1 0.000083370 -0.000018217 0.000009024 6 6 0.007697883 -0.000063191 0.001623450 7 1 0.000068479 0.000013976 0.000038989 8 1 0.000017236 0.000008290 -0.000000606 9 6 -0.018270487 0.000305638 -0.004021257 10 1 -0.000083012 0.000000431 -0.000078205 11 1 -0.000009572 0.000001369 0.000001790 12 6 0.013968243 -0.000256588 0.060918210 13 1 -0.010402893 0.000042213 -0.044745623 14 6 -0.007704850 -0.000094651 -0.001488517 15 1 -0.000068128 0.000020105 -0.000095671 16 1 -0.000052287 0.000008428 0.000021706 ------------------------------------------------------------------- Cartesian Forces: Max 0.060918210 RMS 0.012180469 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 0.2337 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 -1.113034 -1.196721 -0.265272 2 1 0 -1.370499 -2.127481 0.204582 3 1 0 -1.012872 -1.232952 -1.332105 4 6 0 -1.395718 0.003861 0.355726 5 1 0 -1.649825 0.008983 1.400140 6 6 0 -1.080171 1.206308 -0.267229 7 1 0 -1.347430 2.138249 0.195273 8 1 0 -0.999604 1.234785 -1.336470 9 6 0 1.032497 -1.216032 0.213340 10 1 0 1.456234 -2.133103 -0.159532 11 1 0 0.674509 -1.292146 1.220006 12 6 0 1.499269 -0.006549 -0.308053 13 1 0 2.551568 -0.005278 -0.550923 14 6 0 1.019218 1.209577 0.211350 15 1 0 1.460532 2.122171 -0.153621 16 1 0 0.689128 1.281487 1.228702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073949 0.000000 3 H 1.072137 1.813694 0.000000 4 C 1.380922 2.136844 2.127217 0.000000 5 H 2.124962 2.464115 3.068106 1.074894 0.000000 6 C 2.403254 3.379504 2.662420 1.390511 2.130308 7 H 3.374769 4.265803 3.716155 2.140955 2.465141 8 H 2.659426 3.717154 2.467776 2.129696 3.068291 9 C 2.198350 2.570059 2.563634 2.721147 3.178680 10 H 2.736627 2.850092 2.877791 3.600797 4.082733 11 H 2.326041 2.431240 3.060070 2.590841 2.669815 12 C 2.870969 3.605095 2.977180 2.970128 3.582591 13 H 3.863993 4.522957 3.850021 4.050082 4.632338 14 C 3.250220 4.104479 3.532363 2.703056 3.158867 15 H 4.201280 5.118847 4.331675 3.592331 4.068669 16 H 3.408997 4.112414 3.972020 2.596344 2.668214 6 7 8 9 10 6 C 0.000000 7 H 1.074173 0.000000 8 H 1.072650 1.812033 0.000000 9 C 3.249930 4.112855 3.540882 0.000000 10 H 4.194832 5.121608 4.331165 1.076850 0.000000 11 H 3.396033 4.111681 3.965300 1.071133 1.794834 12 C 2.850649 3.599610 2.973705 1.397346 2.132168 13 H 3.839004 4.511507 3.842611 2.087487 2.424992 14 C 2.153249 2.542383 2.544017 2.425646 3.391466 15 H 2.703125 2.829600 2.870341 3.385480 4.255281 16 H 2.318163 2.439177 3.071498 2.717805 3.764979 11 12 13 14 15 11 H 0.000000 12 C 2.160544 0.000000 13 H 2.883673 1.079964 0.000000 14 C 2.719343 1.406837 2.098816 0.000000 15 H 3.763276 2.134667 2.423685 1.077400 0.000000 16 H 2.573689 2.162632 2.879498 1.071977 1.792381 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): 4.6317462 3.6297889 2.3032454 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 227.3348738592 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.009206 -0.000108 0.014593 Rot= 1.000000 -0.000044 -0.000013 -0.000062 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=4724128. 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) = -231.567100192 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700455. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 8.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.57D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 6.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.92D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 302 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 0.006771661 0.001996572 0.003216384 2 1 0.000297739 0.000152064 0.000112060 3 1 0.000502413 0.000151480 0.000160636 4 6 -0.003880197 -0.004177301 -0.016200446 5 1 0.000092579 -0.000195757 0.000006339 6 6 0.019406428 0.002388883 0.002315032 7 1 -0.000094598 -0.000102109 -0.000078238 8 1 -0.000383466 0.000099297 0.000070106 9 6 -0.007429056 0.001842914 -0.002164464 10 1 0.000731116 0.000027249 0.000226778 11 1 -0.001076278 -0.000004862 -0.001221433 12 6 0.014146223 -0.004018771 0.060799666 13 1 -0.010411209 0.000083250 -0.044743087 14 6 -0.019229487 0.001811386 -0.002382188 15 1 -0.000790924 0.000021852 -0.000341718 16 1 0.001347057 -0.000076149 0.000224575 ------------------------------------------------------------------- Cartesian Forces: Max 0.060799666 RMS 0.012259812 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 = 0.000000955 at pt -1 Maximum DWI gradient std dev = 0.002102454 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103528 -1.198294 -0.264335 2 1 0 -1.371315 -2.127057 0.204047 3 1 0 -1.015633 -1.233666 -1.332569 4 6 0 -1.396225 0.006582 0.354149 5 1 0 -1.649912 0.010314 1.399676 6 6 0 -1.086854 1.204901 -0.267554 7 1 0 -1.346344 2.138417 0.195869 8 1 0 -0.996219 1.234098 -1.335697 9 6 0 1.023294 -1.217189 0.211946 10 1 0 1.450048 -2.133020 -0.161893 11 1 0 0.684246 -1.291950 1.225138 12 6 0 1.500815 -0.004146 -0.301799 13 1 0 2.537413 -0.005594 -0.604669 14 6 0 1.025677 1.208524 0.212075 15 1 0 1.466491 2.121953 -0.151567 16 1 0 0.679649 1.282007 1.222713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074101 0.000000 3 H 1.072427 1.812691 0.000000 4 C 1.385612 2.139058 2.127930 0.000000 5 H 2.127957 2.464852 3.068380 1.075870 0.000000 6 C 2.403254 3.377169 2.661943 1.384988 2.126906 7 H 3.377038 4.265555 3.717047 2.138284 2.463763 8 H 2.660049 3.716030 2.467843 2.126590 3.067121 9 C 2.179580 2.561654 2.557933 2.715126 3.172301 10 H 2.721205 2.845002 2.873831 3.597981 4.079477 11 H 2.328828 2.442409 3.071621 2.602531 2.678554 12 C 2.865309 3.607182 2.984412 2.970391 3.580825 13 H 3.846402 4.520264 3.829117 4.048826 4.642342 14 C 3.248577 4.107522 3.537961 2.707482 3.163050 15 H 4.200208 5.121883 4.337728 3.595231 4.071528 16 H 3.397488 4.106805 3.966366 2.586573 2.659958 6 7 8 9 10 6 C 0.000000 7 H 1.074034 0.000000 8 H 1.072379 1.812753 0.000000 9 C 3.247948 4.107984 3.533050 0.000000 10 H 4.193895 5.117907 4.324295 1.077321 0.000000 11 H 3.405758 4.117051 3.970235 1.071028 1.793796 12 C 2.856396 3.597856 2.972772 1.401226 2.134070 13 H 3.835917 4.507905 3.815468 2.104135 2.429888 14 C 2.166297 2.547831 2.546431 2.425715 3.389080 15 H 2.715513 2.834259 2.873220 3.387984 4.255017 16 H 2.312439 2.427445 3.058805 2.717669 3.764712 11 12 13 14 15 11 H 0.000000 12 C 2.157953 0.000000 13 H 2.904675 1.079939 0.000000 14 C 2.719420 1.400140 2.103925 0.000000 15 H 3.763238 2.131676 2.424588 1.077452 0.000000 16 H 2.573963 2.156999 2.906635 1.070759 1.792560 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): 4.6318073 3.6338990 2.3047507 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 227.4018448093 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000284 0.000016 -0.001113 Rot= 1.000000 0.000020 -0.000428 0.000028 Ang= 0.05 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=4724128. 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) = -231.572397417 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011759783 0.001059288 0.002923802 2 1 0.000412956 0.000165308 0.000131132 3 1 0.000415857 -0.000031074 0.000121661 4 6 -0.004309901 -0.001875040 -0.014599528 5 1 0.000125057 -0.000106559 -0.000652966 6 6 0.013222834 0.000860094 0.001551109 7 1 0.000134879 -0.000101307 0.000016353 8 1 -0.000061691 0.000178068 -0.000000324 9 6 -0.010454807 0.001047947 -0.002754542 10 1 -0.000184213 0.000203728 -0.000081456 11 1 -0.000335418 0.000061051 -0.000350092 12 6 0.014005997 -0.002028033 0.056599297 13 1 -0.013117979 0.000040350 -0.041169301 14 6 -0.011633173 0.000691070 -0.001627321 15 1 -0.000840350 -0.000072343 -0.000413785 16 1 0.000860169 -0.000092548 0.000305960 ------------------------------------------------------------------- Cartesian Forces: Max 0.056599297 RMS 0.011265135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000103842 Magnitude of corrector gradient = 0.0784507489 Magnitude of analytic gradient = 0.0780471473 Magnitude of difference = 0.0017515845 Angle between gradients (degrees)= 1.2481 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003727 at pt 1 Maximum DWI gradient std dev = 0.005415173 at pt 24 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 = 0.16758 NET REACTION COORDINATE UP TO THIS POINT = 0.16758 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100943 -1.198026 -0.263798 2 1 0 -1.369819 -2.126577 0.204502 3 1 0 -1.014133 -1.234049 -1.332236 4 6 0 -1.397323 0.006201 0.351018 5 1 0 -1.649804 0.010032 1.397317 6 6 0 -1.083846 1.205028 -0.267273 7 1 0 -1.345629 2.138066 0.196015 8 1 0 -0.996009 1.234867 -1.335754 9 6 0 1.021340 -1.216924 0.211412 10 1 0 1.448550 -2.132425 -0.162710 11 1 0 0.683935 -1.291621 1.224653 12 6 0 1.503416 -0.004597 -0.289365 13 1 0 2.502086 -0.005492 -0.711989 14 6 0 1.023336 1.208632 0.211780 15 1 0 1.463483 2.121761 -0.153207 16 1 0 0.682400 1.281711 1.223788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074153 0.000000 3 H 1.072563 1.812369 0.000000 4 C 1.384197 2.137981 2.125652 0.000000 5 H 2.126020 2.462986 3.066313 1.076338 0.000000 6 C 2.403118 3.376973 2.662350 1.384825 2.125838 7 H 3.376508 4.264719 3.717069 2.138118 2.462555 8 H 2.660652 3.716372 2.468985 2.125058 3.065509 9 C 2.174918 2.558350 2.554661 2.713937 3.169669 10 H 2.717210 2.842196 2.870483 3.596752 4.077205 11 H 2.325948 2.440443 3.069923 2.603692 2.677769 12 C 2.864893 3.605853 2.989512 2.970604 3.576018 13 H 3.821627 4.508947 3.775957 4.041721 4.656995 14 C 3.245110 4.104980 3.535810 2.706440 3.160350 15 H 4.196368 5.118977 4.334761 3.593612 4.068916 16 H 3.397399 4.106942 3.967434 2.591119 2.662039 6 7 8 9 10 6 C 0.000000 7 H 1.074116 0.000000 8 H 1.072500 1.812269 0.000000 9 C 3.244503 4.105939 3.531954 0.000000 10 H 4.190770 5.115975 4.323257 1.077319 0.000000 11 H 3.403549 4.115820 3.970016 1.070550 1.793421 12 C 2.856152 3.597729 2.979651 1.397467 2.132300 13 H 3.810779 4.497135 3.763541 2.124346 2.436286 14 C 2.160953 2.544816 2.544268 2.425557 3.388762 15 H 2.709667 2.830783 2.869512 3.387515 4.254223 16 H 2.312740 2.429519 3.061128 2.717161 3.763733 11 12 13 14 15 11 H 0.000000 12 C 2.149472 0.000000 13 H 2.951336 1.084414 0.000000 14 C 2.718891 1.397694 2.124653 0.000000 15 H 3.762628 2.131087 2.432311 1.077381 0.000000 16 H 2.573332 2.149021 2.952183 1.070392 1.792176 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): 4.6318415 3.6419535 2.3082824 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 227.5398389539 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000704 0.000016 -0.002241 Rot= 1.000000 -0.000002 -0.000875 -0.000006 Ang= -0.10 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=4724128. 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) = -231.582573813 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0023 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=4700455. 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= 4.71D-02 8.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-05 8.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 2.68D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 302 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 0.010447509 0.001225733 0.001802446 2 1 0.000654733 0.000177294 0.000207173 3 1 0.000659566 -0.000215070 0.000099741 4 6 -0.004823059 -0.001582234 -0.012456036 5 1 -0.000079858 -0.000097184 -0.000923288 6 6 0.012748182 0.000443721 0.000871774 7 1 0.000349323 -0.000142918 0.000100132 8 1 0.000190383 0.000342330 -0.000055625 9 6 -0.006728629 0.001026912 -0.001383228 10 1 -0.000948868 0.000207127 -0.000551847 11 1 0.000193520 0.000075314 0.000097998 12 6 0.016063239 -0.001780009 0.044928846 13 1 -0.019716281 0.000005869 -0.032033994 14 6 -0.008825150 0.000476025 -0.000565484 15 1 -0.001495319 -0.000070231 -0.000879816 16 1 0.001310709 -0.000092679 0.000741209 ------------------------------------------------------------------- Cartesian Forces: Max 0.044928846 RMS 0.009452109 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 = 0.000026877 at pt 28 Maximum DWI gradient std dev = 0.042897295 at pt 65 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 = 0.23329 NET REACTION COORDINATE UP TO THIS POINT = 0.40088 # 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 -1.098202 -1.197677 -0.263415 2 1 0 -1.367353 -2.125996 0.205291 3 1 0 -1.011556 -1.234972 -1.331936 4 6 0 -1.398672 0.005781 0.347791 5 1 0 -1.650526 0.009724 1.394274 6 6 0 -1.080299 1.205129 -0.267094 7 1 0 -1.344214 2.137549 0.196453 8 1 0 -0.994991 1.236183 -1.335937 9 6 0 1.019894 -1.216579 0.211294 10 1 0 1.444332 -2.132048 -0.165361 11 1 0 0.685584 -1.291476 1.225421 12 6 0 1.506574 -0.005069 -0.277950 13 1 0 2.445485 -0.005538 -0.811074 14 6 0 1.021135 1.208689 0.211851 15 1 0 1.457519 2.121814 -0.156945 16 1 0 0.687787 1.281509 1.226560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074199 0.000000 3 H 1.072677 1.812066 0.000000 4 C 1.382811 2.136764 2.123866 0.000000 5 H 2.123867 2.460725 3.064273 1.076370 0.000000 6 C 2.402876 3.376676 2.663213 1.384875 2.124687 7 H 3.375757 4.263617 3.717597 2.137827 2.460943 8 H 2.661697 3.717295 2.471213 2.124096 3.063981 9 C 2.170723 2.554608 2.551213 2.713348 3.167713 10 H 2.710561 2.836017 2.863046 3.593927 4.074039 11 H 2.325365 2.439598 3.069780 2.607151 2.679374 12 C 2.864853 3.604346 2.994082 2.971889 3.572650 13 H 3.778736 4.479628 3.705933 4.015051 4.651999 14 C 3.241615 4.101834 3.533637 2.705723 3.158071 15 H 4.190712 5.114196 4.329543 3.590290 4.065359 16 H 3.399433 4.108246 3.970686 2.598659 2.667072 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.072691 1.811805 0.000000 9 C 3.241040 4.103585 3.531251 0.000000 10 H 4.185793 5.112373 4.320362 1.077079 0.000000 11 H 3.402790 4.115467 3.971643 1.070432 1.793470 12 C 2.855978 3.597619 2.986281 1.394265 2.130865 13 H 3.767331 4.468753 3.695163 2.131705 2.437477 14 C 2.155325 2.541239 2.541884 2.425269 3.388497 15 H 2.700549 2.823977 2.861673 3.387032 4.253890 16 H 2.315808 2.433712 3.065973 2.716893 3.763267 11 12 13 14 15 11 H 0.000000 12 C 2.142193 0.000000 13 H 2.982985 1.079711 0.000000 14 C 2.718592 1.395982 2.132955 0.000000 15 H 3.762628 2.130887 2.435075 1.077143 0.000000 16 H 2.572986 2.142252 2.982942 1.070541 1.792397 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): 4.6306156 3.6515969 2.3128178 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 227.7129835267 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.001100 0.000010 -0.002097 Rot= 1.000000 -0.000001 -0.000885 -0.000006 Ang= -0.10 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=4724128. 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) = -231.591302997 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700455. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 9.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.54D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.009222383 0.001220494 0.000921989 2 1 0.000805603 0.000170419 0.000252584 3 1 0.000880622 -0.000323980 0.000071047 4 6 -0.004848456 -0.001368680 -0.010803334 5 1 -0.000356186 -0.000086045 -0.000899121 6 6 0.012564564 0.000258507 0.000395706 7 1 0.000496971 -0.000165116 0.000150325 8 1 0.000423618 0.000433888 -0.000058572 9 6 -0.003751715 0.001185462 0.000567967 10 1 -0.001567875 0.000077187 -0.001021698 11 1 0.000781851 0.000007296 0.000405059 12 6 0.010796811 -0.001613327 0.034819550 13 1 -0.018270993 -0.000012534 -0.025531204 14 6 -0.006985952 0.000174990 0.001097626 15 1 -0.002012868 0.000027237 -0.001293052 16 1 0.001821624 0.000014202 0.000925128 ------------------------------------------------------------------- Cartesian Forces: Max 0.034819550 RMS 0.007621359 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 = 0.000012274 at pt 24 Maximum DWI gradient std dev = 0.017775310 at pt 36 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 = 0.23340 NET REACTION COORDINATE UP TO THIS POINT = 0.63427 # 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 -1.095284 -1.197276 -0.263214 2 1 0 -1.363946 -2.125354 0.206337 3 1 0 -1.007576 -1.236399 -1.331691 4 6 0 -1.400270 0.005334 0.344382 5 1 0 -1.652531 0.009400 1.390742 6 6 0 -1.076036 1.205214 -0.267008 7 1 0 -1.342024 2.136884 0.197104 8 1 0 -0.992822 1.238019 -1.336166 9 6 0 1.019065 -1.216148 0.211852 10 1 0 1.437002 -2.132018 -0.170299 11 1 0 0.689852 -1.291688 1.227614 12 6 0 1.508925 -0.005592 -0.267689 13 1 0 2.380430 -0.005607 -0.904383 14 6 0 1.018993 1.208702 0.212517 15 1 0 1.448554 2.122120 -0.162863 16 1 0 0.696039 1.281866 1.230792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074238 0.000000 3 H 1.072784 1.811842 0.000000 4 C 1.381470 2.135464 2.122576 0.000000 5 H 2.121830 2.458307 3.062618 1.076347 0.000000 6 C 2.402569 3.376334 2.664528 1.385149 2.123783 7 H 3.374817 4.262304 3.718616 2.137426 2.459141 8 H 2.663153 3.718780 2.474466 2.123621 3.062801 9 C 2.167144 2.550574 2.547589 2.713441 3.166887 10 H 2.700898 2.826165 2.850777 3.589329 4.070348 11 H 2.327701 2.440510 3.071540 2.613613 2.684436 12 C 2.863919 3.601594 2.996626 2.972905 3.570073 13 H 3.729847 4.443803 3.629881 3.981611 4.640323 14 C 3.238088 4.098093 3.531300 2.705238 3.156513 15 H 4.183249 5.107593 4.321850 3.585231 4.061281 16 H 3.403974 4.111228 3.976215 2.609554 2.675918 6 7 8 9 10 6 C 0.000000 7 H 1.074318 0.000000 8 H 1.072893 1.811303 0.000000 9 C 3.237552 4.100949 3.530862 0.000000 10 H 4.178735 5.107004 4.315141 1.076814 0.000000 11 H 3.403934 4.116500 3.975396 1.070448 1.794031 12 C 2.854483 3.596407 2.991145 1.391175 2.129870 13 H 3.717457 4.433983 3.621032 2.136517 2.439377 14 C 2.149209 2.536959 2.539030 2.424850 3.388464 15 H 2.687958 2.813738 2.849315 3.386577 4.254160 16 H 2.321536 2.439932 3.073019 2.717105 3.763866 11 12 13 14 15 11 H 0.000000 12 C 2.135615 0.000000 13 H 3.009563 1.079306 0.000000 14 C 2.718584 1.394683 2.139047 0.000000 15 H 3.763394 2.131148 2.438333 1.076924 0.000000 16 H 2.573563 2.136300 3.008942 1.070764 1.792925 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): 4.6279010 3.6624003 2.3181715 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 227.8756701644 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.001220 0.000010 -0.002016 Rot= 1.000000 -0.000001 -0.000884 -0.000006 Ang= -0.10 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=4724170. 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) = -231.598408994 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700508. 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= 4.69D-02 9.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-05 8.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 2.86D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008041481 0.001108737 0.000328075 2 1 0.000864155 0.000149454 0.000261650 3 1 0.001080857 -0.000368594 0.000054278 4 6 -0.004518742 -0.001285714 -0.009370494 5 1 -0.000625294 -0.000075412 -0.000851484 6 6 0.012642677 0.000289883 0.000175560 7 1 0.000573416 -0.000164396 0.000167334 8 1 0.000640845 0.000463735 -0.000052792 9 6 -0.001364649 0.001113396 0.002683098 10 1 -0.002048076 0.000005291 -0.001382605 11 1 0.001309167 -0.000136455 0.000702383 12 6 0.006958711 -0.001471248 0.023011205 13 1 -0.017502503 -0.000021259 -0.018105826 14 6 -0.005890875 0.000147486 0.002815509 15 1 -0.002411802 0.000054605 -0.001587906 16 1 0.002250633 0.000190490 0.001152014 ------------------------------------------------------------------- Cartesian Forces: Max 0.023011205 RMS 0.005828144 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 = 0.000011156 at pt 25 Maximum DWI gradient std dev = 0.023022645 at pt 36 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 = 0.23328 NET REACTION COORDINATE UP TO THIS POINT = 0.86756 # 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 -1.092079 -1.196828 -0.263146 2 1 0 -1.359547 -2.124677 0.207622 3 1 0 -1.001496 -1.238320 -1.331403 4 6 0 -1.402093 0.004767 0.340624 5 1 0 -1.656406 0.009029 1.386461 6 6 0 -1.070465 1.205380 -0.266923 7 1 0 -1.339034 2.136088 0.197925 8 1 0 -0.988977 1.240404 -1.336376 9 6 0 1.018946 -1.215637 0.213446 10 1 0 1.425737 -2.132285 -0.178062 11 1 0 0.697630 -1.292746 1.231784 12 6 0 1.510044 -0.006219 -0.259486 13 1 0 2.305582 -0.005707 -0.988550 14 6 0 1.016542 1.208735 0.214055 15 1 0 1.435565 2.122596 -0.171520 16 1 0 0.708422 1.283274 1.237266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074274 0.000000 3 H 1.072893 1.811747 0.000000 4 C 1.380028 2.134017 2.121654 0.000000 5 H 2.119849 2.455705 3.061302 1.076322 0.000000 6 C 2.402309 3.376098 2.666372 1.385843 2.123266 7 H 3.373707 4.260825 3.720134 2.137023 2.457177 8 H 2.665061 3.720889 2.478760 2.123627 3.061958 9 C 2.164237 2.546294 2.543474 2.714219 3.167535 10 H 2.687326 2.811871 2.832107 3.582268 4.066026 11 H 2.333897 2.443971 3.075698 2.624222 2.694444 12 C 2.861575 3.597306 2.995816 2.973347 3.568723 13 H 3.672749 4.399322 3.545934 3.938739 4.619334 14 C 3.234307 4.093590 3.528313 2.704691 3.155707 15 H 4.173243 5.098600 4.310493 3.577680 4.056446 16 H 3.412323 4.117134 3.985011 2.625418 2.690422 6 7 8 9 10 6 C 0.000000 7 H 1.074444 0.000000 8 H 1.073125 1.810765 0.000000 9 C 3.233840 4.098093 3.530700 0.000000 10 H 4.168804 5.099444 4.306689 1.076569 0.000000 11 H 3.407773 4.119923 3.982077 1.070608 1.795169 12 C 2.850800 3.593877 2.993137 1.388357 2.129294 13 H 3.658575 4.390698 3.539477 2.136389 2.439949 14 C 2.141717 2.531597 2.535142 2.424373 3.388747 15 H 2.670314 2.799120 2.830823 3.386085 4.254897 16 H 2.330900 2.449408 3.083283 2.718307 3.766131 11 12 13 14 15 11 H 0.000000 12 C 2.130506 0.000000 13 H 3.028509 1.079080 0.000000 14 C 2.719354 1.394237 2.140736 0.000000 15 H 3.765418 2.131933 2.440110 1.076750 0.000000 16 H 2.576049 2.132055 3.027648 1.071194 1.793844 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): 4.6234541 3.6756512 2.3247668 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 228.0446596460 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.001347 0.000009 -0.001865 Rot= 1.000000 -0.000002 -0.000874 -0.000007 Ang= -0.10 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=4724212. 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) = -231.603994099 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700561. 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= 4.69D-02 9.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 8.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 5.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-10 4.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-12 3.21D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006766666 0.000935081 0.000021867 2 1 0.000826602 0.000116635 0.000230657 3 1 0.001268680 -0.000363635 0.000063694 4 6 -0.003877810 -0.001341103 -0.008067909 5 1 -0.000863167 -0.000069766 -0.000813577 6 6 0.013110126 0.000496001 0.000261710 7 1 0.000574460 -0.000145992 0.000143314 8 1 0.000841160 0.000452799 -0.000028567 9 6 0.000647718 0.000951234 0.004560137 10 1 -0.002310679 0.000002604 -0.001548298 11 1 0.001675858 -0.000284459 0.000904719 12 6 0.002260414 -0.001419602 0.012061451 13 1 -0.015213256 -0.000022127 -0.011611171 14 6 -0.005633073 0.000300933 0.004230373 15 1 -0.002607585 0.000020388 -0.001679250 16 1 0.002533887 0.000371011 0.001270852 ------------------------------------------------------------------- Cartesian Forces: Max 0.015213256 RMS 0.004392024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008758 at pt 24 Maximum DWI gradient std dev = 0.028173983 at pt 36 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 = 0.23308 NET REACTION COORDINATE UP TO THIS POINT = 1.10064 # 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 -1.088690 -1.196333 -0.263145 2 1 0 -1.354336 -2.124041 0.208988 3 1 0 -0.992259 -1.240670 -1.330878 4 6 0 -1.404055 0.003929 0.336395 5 1 0 -1.662948 0.008546 1.381081 6 6 0 -1.062708 1.205764 -0.266666 7 1 0 -1.335355 2.135210 0.198716 8 1 0 -0.982677 1.243368 -1.336421 9 6 0 1.019890 -1.215037 0.216448 10 1 0 1.410275 -2.132667 -0.188658 11 1 0 0.709417 -1.294935 1.238218 12 6 0 1.508840 -0.007066 -0.254290 13 1 0 2.225223 -0.005810 -1.060990 14 6 0 1.013173 1.208899 0.216670 15 1 0 1.418144 2.123007 -0.182784 16 1 0 0.725841 1.286139 1.246405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074300 0.000000 3 H 1.072995 1.811803 0.000000 4 C 1.378235 2.132360 2.120944 0.000000 5 H 2.117778 2.452951 3.060243 1.076298 0.000000 6 C 2.402239 3.376225 2.668811 1.387302 2.123368 7 H 3.372438 4.259306 3.722089 2.136829 2.455200 8 H 2.667452 3.723689 2.484063 2.124166 3.061433 9 C 2.162515 2.542301 2.538428 2.715838 3.170354 10 H 2.669662 2.793075 2.805796 3.572278 4.061228 11 H 2.344569 2.450675 3.082029 2.639526 2.710644 12 C 2.856851 3.590820 2.989367 2.972202 3.568602 13 H 3.610529 4.348906 3.456863 3.889015 4.591491 14 C 3.230045 4.088232 3.523784 2.703567 3.155681 15 H 4.160372 5.086998 4.294472 3.567191 4.050896 16 H 3.425482 4.127069 3.997377 2.647383 2.712323 6 7 8 9 10 6 C 0.000000 7 H 1.074611 0.000000 8 H 1.073403 1.810086 0.000000 9 C 3.229689 4.095321 3.530642 0.000000 10 H 4.155339 5.089530 4.294321 1.076362 0.000000 11 H 3.414469 4.126446 3.991859 1.070884 1.796934 12 C 2.843232 3.589431 2.990360 1.385590 2.128897 13 H 3.592959 4.341492 3.453539 2.132347 2.438980 14 C 2.131409 2.524671 2.529170 2.423945 3.389401 15 H 2.646318 2.779830 2.805100 3.385341 4.255685 16 H 2.344089 2.463150 3.097072 2.720874 3.770423 11 12 13 14 15 11 H 0.000000 12 C 2.127267 0.000000 13 H 3.040702 1.078875 0.000000 14 C 2.721215 1.395013 2.139392 0.000000 15 H 3.768803 2.133202 2.440182 1.076643 0.000000 16 H 2.581139 2.130154 3.039960 1.071858 1.795053 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): 4.6171800 3.6926905 2.3330102 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 228.2292280789 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.001357 0.000010 -0.001653 Rot= 1.000000 -0.000004 -0.000828 -0.000008 Ang= -0.09 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=4724298. 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) = -231.608248741 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700679. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 9.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.59D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 8.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-10 5.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 3.25D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005089424 0.000805411 -0.000019254 2 1 0.000704281 0.000076540 0.000170640 3 1 0.001446947 -0.000319684 0.000108281 4 6 -0.003043276 -0.001607760 -0.006868231 5 1 -0.001046055 -0.000074115 -0.000782885 6 6 0.014173993 0.000840582 0.000689808 7 1 0.000507259 -0.000118961 0.000083109 8 1 0.001005421 0.000418089 0.000013152 9 6 0.002600129 0.000807150 0.005777521 10 1 -0.002274421 0.000070157 -0.001452449 11 1 0.001778207 -0.000358504 0.000941335 12 6 -0.002583934 -0.001552938 0.003353838 13 1 -0.012025225 -0.000021969 -0.006610605 14 6 -0.006414239 0.000620353 0.004890393 15 1 -0.002529330 -0.000063978 -0.001511732 16 1 0.002610820 0.000479627 0.001217079 ------------------------------------------------------------------- Cartesian Forces: Max 0.014173993 RMS 0.003643280 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 = 0.000005954 at pt 23 Maximum DWI gradient std dev = 0.033309101 at pt 36 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 = 0.23270 NET REACTION COORDINATE UP TO THIS POINT = 1.33334 # 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 -1.085865 -1.195717 -0.263107 2 1 0 -1.348883 -2.123573 0.210209 3 1 0 -0.978726 -1.243216 -1.329752 4 6 0 -1.405974 0.002505 0.331744 5 1 0 -1.672752 0.007799 1.374418 6 6 0 -1.051457 1.206578 -0.265906 7 1 0 -1.331389 2.134314 0.199145 8 1 0 -0.973395 1.246880 -1.336062 9 6 0 1.022706 -1.214270 0.220945 10 1 0 1.392170 -2.132866 -0.200735 11 1 0 0.724060 -1.297891 1.246220 12 6 0 1.504221 -0.008395 -0.252828 13 1 0 2.146791 -0.005925 -1.118765 14 6 0 1.007680 1.209394 0.220127 15 1 0 1.397503 2.123014 -0.195095 16 1 0 0.748071 1.290318 1.257847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074302 0.000000 3 H 1.073064 1.812049 0.000000 4 C 1.375519 2.130315 2.120125 0.000000 5 H 2.115271 2.450106 3.059288 1.076275 0.000000 6 C 2.402543 3.377138 2.671806 1.390201 2.124557 7 H 3.370914 4.257937 3.724191 2.137230 2.453541 8 H 2.670236 3.727184 2.490110 2.125363 3.061229 9 C 2.163498 2.539957 2.532041 2.718696 3.176389 10 H 2.650056 2.771702 2.772600 3.559910 4.056760 11 H 2.358884 2.460114 3.088382 2.657883 2.732393 12 C 2.849278 3.581701 2.974824 2.968347 3.569503 13 H 3.549341 4.297713 3.368125 3.837472 4.561256 14 C 3.225059 4.081931 3.516139 2.700882 3.156095 15 H 4.145566 5.073501 4.273806 3.554378 4.045241 16 H 3.443398 4.141185 4.012018 2.675077 2.742048 6 7 8 9 10 6 C 0.000000 7 H 1.074862 0.000000 8 H 1.073756 1.809022 0.000000 9 C 3.224854 4.093318 3.530715 0.000000 10 H 4.138533 5.078042 4.278733 1.076168 0.000000 11 H 3.422186 4.135368 4.003173 1.071154 1.799232 12 C 2.829810 3.582760 2.981224 1.382191 2.128062 13 H 3.525099 4.291299 3.369317 2.125673 2.436414 14 C 2.115722 2.515385 2.519482 2.423711 3.390526 15 H 2.615774 2.757246 2.773188 3.383937 4.255888 16 H 2.359478 2.481398 3.113470 2.724620 3.776310 11 12 13 14 15 11 H 0.000000 12 C 2.125699 0.000000 13 H 3.047375 1.078308 0.000000 14 C 2.723929 1.397588 2.137103 0.000000 15 H 3.772732 2.134860 2.438643 1.076603 0.000000 16 H 2.588346 2.130859 3.047121 1.072757 1.796159 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): 4.6096182 3.7146913 2.3431397 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 228.4448413768 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.001185 0.000014 -0.001345 Rot= 1.000000 -0.000008 -0.000714 -0.000009 Ang= -0.08 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=4724406. 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) = -231.611507333 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700807. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 9.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-10 4.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 3.09D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002381919 0.000859789 0.000037184 2 1 0.000535158 0.000036811 0.000109687 3 1 0.001607696 -0.000247595 0.000198244 4 6 -0.002214668 -0.002235286 -0.005748426 5 1 -0.001150844 -0.000095121 -0.000754163 6 6 0.016289401 0.001332619 0.001435324 7 1 0.000401548 -0.000102069 0.000001932 8 1 0.001082212 0.000379768 0.000060814 9 6 0.005116365 0.000857276 0.006130508 10 1 -0.001920349 0.000159261 -0.001122193 11 1 0.001548782 -0.000300622 0.000797895 12 6 -0.006609682 -0.002041708 -0.001984094 13 1 -0.008694814 -0.000031438 -0.003528087 14 6 -0.008686883 0.001097525 0.004508145 15 1 -0.002174635 -0.000138084 -0.001126509 16 1 0.002488794 0.000468875 0.000983737 ------------------------------------------------------------------- Cartesian Forces: Max 0.016289401 RMS 0.003673503 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 = 0.000003214 at pt 22 Maximum DWI gradient std dev = 0.033900286 at pt 35 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 = 0.23210 NET REACTION COORDINATE UP TO THIS POINT = 1.56544 # 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 -1.085653 -1.194794 -0.263045 2 1 0 -1.344183 -2.123404 0.211152 3 1 0 -0.961153 -1.245405 -1.327648 4 6 0 -1.407605 0.000024 0.327162 5 1 0 -1.685031 0.006557 1.367017 6 6 0 -1.035594 1.208062 -0.264287 7 1 0 -1.327837 2.133407 0.198875 8 1 0 -0.962387 1.250700 -1.335177 9 6 0 1.028771 -1.213170 0.226332 10 1 0 1.375761 -2.132742 -0.211313 11 1 0 0.737392 -1.300215 1.253469 12 6 0 1.496467 -0.010625 -0.254634 13 1 0 2.080290 -0.006166 -1.160058 14 6 0 0.998347 1.210506 0.223364 15 1 0 1.377458 2.122463 -0.205270 16 1 0 0.772398 1.294760 1.269746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073052 1.812595 0.000000 4 C 1.370981 2.127541 2.118681 0.000000 5 H 2.111777 2.447231 3.058207 1.076247 0.000000 6 C 2.403378 3.379340 2.675029 1.395551 2.127566 7 H 3.368820 4.256861 3.725735 2.138725 2.452679 8 H 2.673033 3.731151 2.496117 2.127388 3.061366 9 C 2.170396 2.541588 2.525013 2.723589 3.186474 10 H 2.634575 2.752573 2.737652 3.547644 4.054155 11 H 2.373694 2.469214 3.090344 2.673889 2.754756 12 C 2.840717 3.570726 2.952277 2.961796 3.570991 13 H 3.498666 4.253225 3.288491 3.791737 4.534744 14 C 3.219491 4.074623 3.503823 2.695301 3.155622 15 H 4.132124 5.060447 4.251043 3.541865 4.040789 16 H 3.464056 4.157449 4.025431 2.705036 2.776307 6 7 8 9 10 6 C 0.000000 7 H 1.075262 0.000000 8 H 1.074235 1.807219 0.000000 9 C 3.219422 4.093157 3.531810 0.000000 10 H 4.120487 5.067319 4.263530 1.075894 0.000000 11 H 3.426152 4.143320 4.012169 1.071209 1.801722 12 C 2.810094 3.574806 2.967234 1.377019 2.125988 13 H 3.462006 4.247328 3.296704 2.117694 2.432859 14 C 2.091584 2.502694 2.505023 2.423869 3.392447 15 H 2.581168 2.735338 2.740717 3.381465 4.255209 16 H 2.372680 2.502215 3.130023 2.728397 3.782241 11 12 13 14 15 11 H 0.000000 12 C 2.124526 0.000000 13 H 3.050089 1.077339 0.000000 14 C 2.726341 1.402772 2.136527 0.000000 15 H 3.775225 2.136976 2.436525 1.076623 0.000000 16 H 2.595262 2.133551 3.050727 1.073810 1.796347 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): 4.6022532 3.7403454 2.3543136 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 228.6915661394 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000833 0.000022 -0.000948 Rot= 1.000000 -0.000013 -0.000519 -0.000011 Ang= -0.06 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=4724406. 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) = -231.614237660 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700807. 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 9.02D-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= 1.85D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-05 7.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-12 3.11D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002151365 0.001185009 -0.000136523 2 1 0.000363945 0.000005071 0.000075452 3 1 0.001743789 -0.000159205 0.000341164 4 6 -0.001604471 -0.003389315 -0.004715053 5 1 -0.001178722 -0.000139087 -0.000719823 6 6 0.020175702 0.002059857 0.002410939 7 1 0.000306256 -0.000119866 -0.000086473 8 1 0.001016908 0.000358665 0.000098668 9 6 0.009056022 0.001236454 0.005982576 10 1 -0.001369066 0.000181787 -0.000739335 11 1 0.001043153 -0.000132925 0.000558473 12 6 -0.008954773 -0.003061309 -0.004105192 13 1 -0.005967526 -0.000056450 -0.002181274 14 6 -0.013071359 0.001785274 0.003234738 15 1 -0.001696998 -0.000131281 -0.000709438 16 1 0.002288505 0.000377320 0.000691098 ------------------------------------------------------------------- Cartesian Forces: Max 0.020175702 RMS 0.004401117 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 = 0.000001792 at pt 15 Maximum DWI gradient std dev = 0.024853870 at pt 35 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 = 0.23127 NET REACTION COORDINATE UP TO THIS POINT = 1.79671 # 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 -1.090065 -1.193495 -0.263233 2 1 0 -1.341251 -2.123542 0.211866 3 1 0 -0.942599 -1.246670 -1.324630 4 6 0 -1.408803 -0.003604 0.323473 5 1 0 -1.697114 0.004786 1.360293 6 6 0 -1.016015 1.210211 -0.261847 7 1 0 -1.325195 2.132426 0.197873 8 1 0 -0.952895 1.254332 -1.333990 9 6 0 1.038697 -1.211707 0.231516 10 1 0 1.365235 -2.132539 -0.218157 11 1 0 0.744912 -1.300668 1.257620 12 6 0 1.488077 -0.013867 -0.257840 13 1 0 2.033041 -0.006670 -1.186137 14 6 0 0.984705 1.212341 0.225151 15 1 0 1.362022 2.121633 -0.211172 16 1 0 0.794366 1.298334 1.279513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074151 0.000000 3 H 1.072911 1.813463 0.000000 4 C 1.364426 2.123948 2.116318 0.000000 5 H 2.107183 2.444443 3.056836 1.076192 0.000000 6 C 2.404847 3.382912 2.677902 1.403648 2.132671 7 H 3.365955 4.256021 3.725947 2.141352 2.452834 8 H 2.675293 3.735039 2.501040 2.130126 3.061761 9 C 2.185575 2.548721 2.519592 2.730974 3.199789 10 H 2.629133 2.740450 2.708347 3.538505 4.054336 11 H 2.385712 2.474429 3.085227 2.682069 2.770964 12 C 2.835202 3.560400 2.926778 2.954648 3.572694 13 H 3.466136 4.221540 3.226641 3.758353 4.516469 14 C 3.214224 4.066738 3.487557 2.686460 3.152600 15 H 4.123775 5.050560 4.230429 3.532697 4.038422 16 H 3.484301 4.172525 4.034309 2.731850 2.808427 6 7 8 9 10 6 C 0.000000 7 H 1.075832 0.000000 8 H 1.074905 1.804511 0.000000 9 C 3.214177 4.095405 3.535335 0.000000 10 H 4.104417 5.059785 4.253200 1.075531 0.000000 11 H 3.422595 4.146630 4.015845 1.071033 1.804087 12 C 2.787268 3.567738 2.953773 1.369756 2.122601 13 H 3.410550 4.215325 3.244657 2.109639 2.429459 14 C 2.059139 2.486552 2.487363 2.424657 3.395519 15 H 2.547218 2.718193 2.715101 3.378116 4.254179 16 H 2.379293 2.521546 3.144082 2.730988 3.786792 11 12 13 14 15 11 H 0.000000 12 C 2.122444 0.000000 13 H 3.050517 1.076463 0.000000 14 C 2.727399 1.410762 2.139329 0.000000 15 H 3.774960 2.139726 2.435261 1.076828 0.000000 16 H 2.599564 2.136951 3.052340 1.074851 1.795049 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): 4.5964281 3.7645014 2.3642532 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 228.9284151843 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000453 0.000030 -0.000564 Rot= 1.000000 -0.000016 -0.000301 -0.000011 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=4724422. 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) = -231.617015218 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700830. 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 8.77D-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= 1.85D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 7.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-10 4.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 3.48D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008300474 0.001617880 -0.000707445 2 1 0.000178183 -0.000014419 0.000057458 3 1 0.001860614 -0.000070065 0.000504466 4 6 -0.001268843 -0.004868321 -0.003807563 5 1 -0.001176220 -0.000199912 -0.000670183 6 6 0.025833492 0.003001773 0.003501691 7 1 0.000262184 -0.000171725 -0.000169375 8 1 0.000863995 0.000358488 0.000144340 9 6 0.014411191 0.001747361 0.006019751 10 1 -0.000800701 0.000126108 -0.000465550 11 1 0.000471527 0.000051630 0.000278375 12 6 -0.009644167 -0.004398557 -0.004560797 13 1 -0.004179999 -0.000083182 -0.001742930 14 6 -0.019293658 0.002705466 0.001526467 15 1 -0.001339431 -0.000099438 -0.000411033 16 1 0.002122307 0.000296912 0.000502327 ------------------------------------------------------------------- Cartesian Forces: Max 0.025833492 RMS 0.005769270 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 = 0.000002752 at pt 13 Maximum DWI gradient std dev = 0.012367137 at pt 35 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 = 0.23155 NET REACTION COORDINATE UP TO THIS POINT = 2.02826 # 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 -1.098401 -1.192096 -0.263857 2 1 0 -1.340585 -2.123848 0.212305 3 1 0 -0.925870 -1.247057 -1.321115 4 6 0 -1.409641 -0.007736 0.320935 5 1 0 -1.707382 0.002799 1.354991 6 6 0 -0.995051 1.212701 -0.258957 7 1 0 -1.323121 2.131311 0.196447 8 1 0 -0.946063 1.257449 -1.332640 9 6 0 1.051149 -1.210179 0.236021 10 1 0 1.360712 -2.132488 -0.221762 11 1 0 0.746841 -1.299631 1.258750 12 6 0 1.481006 -0.017564 -0.261004 13 1 0 2.002692 -0.007314 -1.202067 14 6 0 0.968403 1.214630 0.225404 15 1 0 1.351144 2.120777 -0.213853 16 1 0 0.811823 1.300908 1.286277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074033 0.000000 3 H 1.072652 1.814423 0.000000 4 C 1.357041 2.120023 2.113357 0.000000 5 H 2.102213 2.441904 3.055232 1.076119 0.000000 6 C 2.407021 3.387336 2.680182 1.413374 2.139183 7 H 3.362650 4.255225 3.724805 2.144413 2.453660 8 H 2.676896 3.738405 2.504614 2.133052 3.062207 9 C 2.206983 2.560420 2.516870 2.740177 3.214484 10 H 2.633125 2.735963 2.687196 3.533263 4.056944 11 H 2.394748 2.476233 3.075131 2.683077 2.780071 12 C 2.834232 3.552721 2.903194 2.948659 3.574587 13 H 3.449743 4.202103 3.182390 3.736784 4.505918 14 C 3.209889 4.059192 3.469855 2.675519 3.147114 15 H 4.120425 5.044191 4.213446 3.526826 4.037535 16 H 3.502420 4.185121 4.038588 2.753060 2.834820 6 7 8 9 10 6 C 0.000000 7 H 1.076507 0.000000 8 H 1.075731 1.801087 0.000000 9 C 3.209718 4.099303 3.541009 0.000000 10 H 4.091613 5.055476 4.248168 1.075196 0.000000 11 H 3.413127 4.145430 4.014957 1.070785 1.806212 12 C 2.764854 3.562310 2.943590 1.361668 2.118706 13 H 3.371106 4.194114 3.211204 2.102478 2.426830 14 C 2.022316 2.468243 2.468707 2.426244 3.399568 15 H 2.516201 2.705577 2.697068 3.374560 4.253283 16 H 2.379143 2.536786 3.154485 2.732376 3.789943 11 12 13 14 15 11 H 0.000000 12 C 2.119514 0.000000 13 H 3.050059 1.076040 0.000000 14 C 2.727343 1.420442 2.144895 0.000000 15 H 3.772656 2.142800 2.435129 1.077284 0.000000 16 H 2.601496 2.140152 3.053109 1.075831 1.792608 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): 4.5918955 3.7838202 2.3716825 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 229.1213530763 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000211 0.000030 -0.000321 Rot= 1.000000 -0.000013 -0.000149 -0.000011 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=4724422. 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) = -231.620293555 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700830. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 8.37D-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= 1.84D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-10 4.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 3.97D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.014502044 0.001844496 -0.001490257 2 1 -0.000082702 -0.000028522 0.000021368 3 1 0.001933662 0.000001636 0.000627289 4 6 -0.001085155 -0.006046932 -0.003022926 5 1 -0.001187195 -0.000250102 -0.000616585 6 6 0.031835734 0.003853056 0.004619892 7 1 0.000293814 -0.000222565 -0.000227264 8 1 0.000766853 0.000361423 0.000220189 9 6 0.019829596 0.001998530 0.006379156 10 1 -0.000270195 0.000060960 -0.000268095 11 1 0.000027856 0.000190811 -0.000012139 12 6 -0.009447457 -0.005430761 -0.004703438 13 1 -0.003131115 -0.000090999 -0.001474094 14 6 -0.025747605 0.003616683 -0.000229528 15 1 -0.001184864 -0.000114330 -0.000219499 16 1 0.001950817 0.000256617 0.000395931 ------------------------------------------------------------------- Cartesian Forces: Max 0.031835734 RMS 0.007348429 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 = 0.000004601 at pt 14 Maximum DWI gradient std dev = 0.007789887 at pt 24 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 = 0.23278 NET REACTION COORDINATE UP TO THIS POINT = 2.26104 # 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 -1.108967 -1.190870 -0.264882 2 1 0 -1.342316 -2.124223 0.212315 3 1 0 -0.911422 -1.246953 -1.317396 4 6 0 -1.410254 -0.011769 0.319248 5 1 0 -1.716210 0.000888 1.350803 6 6 0 -0.973862 1.215238 -0.255810 7 1 0 -1.320848 2.130065 0.194909 8 1 0 -0.940564 1.260074 -1.330989 9 6 0 1.064757 -1.208862 0.240042 10 1 0 1.360614 -2.132594 -0.223290 11 1 0 0.745794 -1.297950 1.258033 12 6 0 1.475298 -0.021153 -0.263860 13 1 0 1.982632 -0.007851 -1.212517 14 6 0 0.950886 1.217065 0.224629 15 1 0 1.342594 2.119901 -0.215002 16 1 0 0.825215 1.302830 1.290644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073926 0.000000 3 H 1.072359 1.815292 0.000000 4 C 1.349911 2.116249 2.110240 0.000000 5 H 2.097491 2.439682 3.053535 1.076046 0.000000 6 C 2.409916 3.392182 2.682024 1.423614 2.146376 7 H 3.359302 4.254378 3.722761 2.147303 2.454750 8 H 2.678072 3.741211 2.507233 2.135761 3.062546 9 C 2.231670 2.575394 2.516416 2.750452 3.229716 10 H 2.643370 2.737819 2.672747 3.531282 4.061572 11 H 2.402264 2.477187 3.062972 2.680321 2.785148 12 C 2.836664 3.548041 2.882525 2.943894 3.576779 13 H 3.443186 4.190997 3.149908 3.722633 4.500236 14 C 3.206363 4.052546 3.452161 2.663450 3.140184 15 H 4.119932 5.040231 4.198995 3.522444 4.037108 16 H 3.518418 4.195913 4.039700 2.769315 2.856137 6 7 8 9 10 6 C 0.000000 7 H 1.077244 0.000000 8 H 1.076629 1.797183 0.000000 9 C 3.205948 4.103850 3.547548 0.000000 10 H 4.081522 5.053256 4.246483 1.074937 0.000000 11 H 3.400743 4.141561 4.011275 1.070504 1.808024 12 C 2.743558 3.557617 2.935420 1.353926 2.114943 13 H 3.339476 4.179057 3.188533 2.096390 2.424873 14 C 1.983805 2.448516 2.449363 2.428647 3.404221 15 H 2.487177 2.694820 2.682822 3.371190 4.252541 16 H 2.373999 2.547654 3.161134 2.733083 3.792201 11 12 13 14 15 11 H 0.000000 12 C 2.116257 0.000000 13 H 3.049219 1.075879 0.000000 14 C 2.726772 1.430668 2.151815 0.000000 15 H 3.769311 2.145718 2.435572 1.077879 0.000000 16 H 2.602197 2.142900 3.053410 1.076818 1.789485 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): 4.5879112 3.7989392 2.3770179 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 229.2758581679 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000096 0.000026 -0.000200 Rot= 1.000000 -0.000009 -0.000065 -0.000009 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=4724408. 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) = -231.624190506 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700811. 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 7.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-12 4.27D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-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 -0.019577271 0.001730175 -0.002308096 2 1 -0.000450079 -0.000043950 -0.000047475 3 1 0.001920290 0.000045149 0.000705394 4 6 -0.000928154 -0.006531840 -0.002323526 5 1 -0.001217055 -0.000264561 -0.000574066 6 6 0.036842698 0.004359273 0.005708491 7 1 0.000413828 -0.000258817 -0.000253766 8 1 0.000797842 0.000352480 0.000315067 9 6 0.024219755 0.001874277 0.006813934 10 1 0.000257652 0.000012773 -0.000083271 11 1 -0.000237374 0.000271281 -0.000236815 12 6 -0.008992116 -0.005798637 -0.004852875 13 1 -0.002448994 -0.000069554 -0.001222875 14 6 -0.031125446 0.004234999 -0.001800146 15 1 -0.001174261 -0.000144018 -0.000109534 16 1 0.001698683 0.000230970 0.000269560 ------------------------------------------------------------------- Cartesian Forces: Max 0.036842698 RMS 0.008700633 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 = 0.000005501 at pt 14 Maximum DWI gradient std dev = 0.005940177 at pt 24 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 = 0.23334 NET REACTION COORDINATE UP TO THIS POINT = 2.49438 # 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 -1.120714 -1.189937 -0.266234 2 1 0 -1.346562 -2.124630 0.211768 3 1 0 -0.899009 -1.246667 -1.313610 4 6 0 -1.410705 -0.015407 0.318117 5 1 0 -1.724263 -0.000760 1.347294 6 6 0 -0.952741 1.217655 -0.252440 7 1 0 -1.317785 2.128729 0.193442 8 1 0 -0.935084 1.262292 -1.328914 9 6 0 1.078864 -1.207861 0.243813 10 1 0 1.363978 -2.132812 -0.223353 11 1 0 0.743643 -1.296118 1.256342 12 6 0 1.470508 -0.024348 -0.266502 13 1 0 1.968533 -0.008105 -1.219940 14 6 0 0.932818 1.219457 0.223186 15 1 0 1.334805 2.118993 -0.215538 16 1 0 0.835207 1.304332 1.293200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073845 0.000000 3 H 1.072086 1.816012 0.000000 4 C 1.343533 2.112876 2.107218 0.000000 5 H 2.093295 2.437807 3.051842 1.075982 0.000000 6 C 2.413484 3.397271 2.683627 1.433774 2.153817 7 H 3.356141 4.253496 3.720199 2.149767 2.455875 8 H 2.679025 3.743562 2.509265 2.138093 3.062710 9 C 2.258011 2.593103 2.517748 2.761416 3.245348 10 H 2.657922 2.745254 2.663649 3.532062 4.068146 11 H 2.409427 2.479218 3.050476 2.676136 2.788689 12 C 2.841307 3.546238 2.864456 2.939940 3.579309 13 H 3.442343 4.185608 3.124997 3.712805 4.497497 14 C 3.203389 4.047050 3.434982 2.650660 3.132511 15 H 4.120821 5.037922 4.186091 3.518278 4.036545 16 H 3.532540 4.205637 4.038634 2.781478 2.873513 6 7 8 9 10 6 C 0.000000 7 H 1.078019 0.000000 8 H 1.077543 1.792970 0.000000 9 C 3.202626 4.108442 3.554028 0.000000 10 H 4.073532 5.052357 4.246726 1.074741 0.000000 11 H 3.387211 4.136282 4.005888 1.070223 1.809522 12 C 2.723032 3.552727 2.927633 1.347037 2.111594 13 H 3.312459 4.166965 3.171242 2.091291 2.423438 14 C 1.944622 2.427525 2.428972 2.431795 3.409252 15 H 2.458992 2.683952 2.669445 3.368155 4.251913 16 H 2.365011 2.554305 3.164045 2.733440 3.793875 11 12 13 14 15 11 H 0.000000 12 C 2.113003 0.000000 13 H 3.048164 1.075796 0.000000 14 C 2.726044 1.440818 2.159219 0.000000 15 H 3.765487 2.148238 2.436182 1.078536 0.000000 16 H 2.602323 2.145150 3.053325 1.077805 1.785935 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): 4.5841306 3.8111042 2.3808872 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 229.4059961091 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000041 0.000022 -0.000139 Rot= 1.000000 -0.000006 -0.000015 -0.000008 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=4724395. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628595211 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700794. 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= 4.63D-02 7.31D-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= 1.83D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 7.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.29D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023183587 0.001342612 -0.003059232 2 1 -0.000908981 -0.000057777 -0.000146460 3 1 0.001806586 0.000056864 0.000747134 4 6 -0.000732257 -0.006318169 -0.001704271 5 1 -0.001256078 -0.000236865 -0.000543752 6 6 0.040257545 0.004450461 0.006679768 7 1 0.000610538 -0.000279762 -0.000250175 8 1 0.000946215 0.000326959 0.000416005 9 6 0.027240835 0.001476766 0.007171649 10 1 0.000802855 -0.000020863 0.000106737 11 1 -0.000338678 0.000296350 -0.000375850 12 6 -0.008532190 -0.005510720 -0.004984105 13 1 -0.001935606 -0.000016960 -0.001006190 14 6 -0.034874422 0.004454390 -0.003101757 15 1 -0.001252646 -0.000165590 -0.000062244 16 1 0.001349870 0.000202304 0.000112744 ------------------------------------------------------------------- Cartesian Forces: Max 0.040257545 RMS 0.009643649 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 = 0.000005429 at pt 19 Maximum DWI gradient std dev = 0.004642381 at pt 24 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 = 0.23350 NET REACTION COORDINATE UP TO THIS POINT = 2.72788 # 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 -1.133132 -1.189317 -0.267856 2 1 0 -1.353484 -2.125043 0.210583 3 1 0 -0.888416 -1.246408 -1.309832 4 6 0 -1.411013 -0.018534 0.317360 5 1 0 -1.731994 -0.002015 1.344162 6 6 0 -0.931763 1.219855 -0.248851 7 1 0 -1.313574 2.127355 0.192149 8 1 0 -0.928841 1.264158 -1.326373 9 6 0 1.093206 -1.207182 0.247468 10 1 0 1.370429 -2.133093 -0.222209 11 1 0 0.741422 -1.294400 1.254185 12 6 0 1.466274 -0.027039 -0.269027 13 1 0 1.958150 -0.007956 -1.225535 14 6 0 0.914510 1.221698 0.221275 15 1 0 1.326934 2.118071 -0.215898 16 1 0 0.842216 1.305513 1.294338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073798 0.000000 3 H 1.071849 1.816576 0.000000 4 C 1.338068 2.109998 2.104408 0.000000 5 H 2.089718 2.436293 3.050217 1.075930 0.000000 6 C 2.417648 3.402539 2.685147 1.443566 2.161255 7 H 3.353278 4.252625 3.717388 2.151746 2.456913 8 H 2.679875 3.745563 2.510946 2.140011 3.062680 9 C 2.285270 2.613449 2.520624 2.772883 3.261429 10 H 2.675933 2.758092 2.659232 3.535380 4.076769 11 H 2.416941 2.483486 3.038562 2.671788 2.792157 12 C 2.847421 3.547208 2.848632 2.936444 3.582168 13 H 3.445111 4.184664 3.105448 3.705658 4.496726 14 C 3.200793 4.042843 3.418534 2.637321 3.124473 15 H 4.122310 5.036918 4.174229 3.513659 4.035541 16 H 3.544943 4.214776 4.035974 2.790095 2.887675 6 7 8 9 10 6 C 0.000000 7 H 1.078803 0.000000 8 H 1.078437 1.788585 0.000000 9 C 3.199584 4.112759 3.559940 0.000000 10 H 4.067316 5.052423 4.248192 1.074597 0.000000 11 H 3.373447 4.130294 3.999410 1.069971 1.810744 12 C 2.702912 3.547062 2.919203 1.341151 2.108754 13 H 3.288317 4.156147 3.156447 2.087106 2.422455 14 C 1.905189 2.405290 2.407272 2.435585 3.414551 15 H 2.430965 2.671867 2.655343 3.365508 4.251391 16 H 2.352822 2.556888 3.163302 2.733600 3.795120 11 12 13 14 15 11 H 0.000000 12 C 2.109926 0.000000 13 H 3.047028 1.075739 0.000000 14 C 2.725364 1.450580 2.166678 0.000000 15 H 3.761506 2.150287 2.436759 1.079212 0.000000 16 H 2.602176 2.146917 3.052912 1.078757 1.782138 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): 4.5804971 3.8210821 2.3837023 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 229.5220491821 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000013 0.000019 -0.000104 Rot= 1.000000 -0.000002 0.000020 -0.000007 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=4724378. 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) = -231.633329060 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700769. 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 6.76D-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= 1.82D-03 9.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-05 7.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-12 4.08D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.025426423 0.000833686 -0.003677437 2 1 -0.001420839 -0.000064435 -0.000264428 3 1 0.001607357 0.000038203 0.000756394 4 6 -0.000476685 -0.005601825 -0.001180151 5 1 -0.001293069 -0.000172450 -0.000523877 6 6 0.041956886 0.004168973 0.007443373 7 1 0.000850157 -0.000284520 -0.000222517 8 1 0.001162619 0.000286501 0.000508756 9 6 0.028983168 0.000971563 0.007388148 10 1 0.001354527 -0.000040036 0.000298058 11 1 -0.000311454 0.000274940 -0.000443146 12 6 -0.008133316 -0.004761645 -0.005055002 13 1 -0.001521262 0.000060735 -0.000823224 14 6 -0.036893568 0.004298846 -0.004100521 15 1 -0.001375849 -0.000174714 -0.000055971 16 1 0.000937751 0.000166180 -0.000048455 ------------------------------------------------------------------- Cartesian Forces: Max 0.041956886 RMS 0.010156221 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 = 0.000004890 at pt 67 Maximum DWI gradient std dev = 0.003780143 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23355 NET REACTION COORDINATE UP TO THIS POINT = 2.96143 # 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 -1.145988 -1.188981 -0.269703 2 1 0 -1.363251 -2.125426 0.208710 3 1 0 -0.879515 -1.246329 -1.306109 4 6 0 -1.411174 -0.021121 0.316862 5 1 0 -1.739674 -0.002776 1.341212 6 6 0 -0.910996 1.221776 -0.245058 7 1 0 -1.308043 2.125989 0.191082 8 1 0 -0.921452 1.265694 -1.323394 9 6 0 1.107697 -1.206785 0.251080 10 1 0 1.379873 -2.133378 -0.219972 11 1 0 0.739709 -1.292960 1.251856 12 6 0 1.462358 -0.029197 -0.271495 13 1 0 1.950280 -0.007317 -1.229920 14 6 0 0.896169 1.223715 0.219023 15 1 0 1.318555 2.117158 -0.216285 16 1 0 0.846542 1.306410 1.294352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073784 0.000000 3 H 1.071650 1.817000 0.000000 4 C 1.333522 2.107628 2.101864 0.000000 5 H 2.086767 2.435139 3.048706 1.075891 0.000000 6 C 2.422308 3.407961 2.686701 1.452833 2.168522 7 H 3.350762 4.251810 3.714532 2.153262 2.457792 8 H 2.680692 3.747296 2.512432 2.141533 3.062455 9 C 2.313143 2.636528 2.524958 2.784751 3.278041 10 H 2.697097 2.776429 2.659207 3.541153 4.087584 11 H 2.425244 2.490702 3.027746 2.667974 2.796409 12 C 2.854570 3.550893 2.834820 2.933158 3.585322 13 H 3.450394 4.187544 3.090097 3.700284 4.497389 14 C 3.198493 4.040029 3.402969 2.623551 3.116289 15 H 4.124001 5.037085 4.163205 3.508263 4.033942 16 H 3.555759 4.223660 4.032139 2.795551 2.899082 6 7 8 9 10 6 C 0.000000 7 H 1.079567 0.000000 8 H 1.079280 1.784152 0.000000 9 C 3.196746 4.116647 3.565048 0.000000 10 H 4.062729 5.053322 4.250567 1.074497 0.000000 11 H 3.359981 4.124044 3.992252 1.069764 1.811738 12 C 2.682991 3.540328 2.909602 1.336257 2.106427 13 H 3.266118 4.145710 3.142633 2.083754 2.421878 14 C 1.865803 2.381895 2.384231 2.439898 3.420053 15 H 2.402798 2.658015 2.639756 3.363256 4.250980 16 H 2.337924 2.555611 3.159123 2.733636 3.796019 11 12 13 14 15 11 H 0.000000 12 C 2.107111 0.000000 13 H 3.045911 1.075697 0.000000 14 C 2.724863 1.459783 2.173943 0.000000 15 H 3.757580 2.151875 2.437196 1.079881 0.000000 16 H 2.601911 2.148244 3.052223 1.079645 1.778239 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): 4.5771031 3.8291901 2.3856906 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 229.6304954976 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000004 0.000018 -0.000082 Rot= 1.000000 0.000002 0.000047 -0.000005 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=4724378. 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) = -231.638215002 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700769. 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 6.37D-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= 1.82D-03 8.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-10 4.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.77D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-14 2.05D-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 -0.026565913 0.000344404 -0.004127530 2 1 -0.001942312 -0.000058485 -0.000387815 3 1 0.001349773 -0.000005774 0.000738346 4 6 -0.000172650 -0.004616039 -0.000763021 5 1 -0.001319196 -0.000081670 -0.000512664 6 6 0.042027123 0.003605867 0.007925678 7 1 0.001089707 -0.000274405 -0.000180480 8 1 0.001389058 0.000234921 0.000579653 9 6 0.029692922 0.000502728 0.007440892 10 1 0.001887659 -0.000041754 0.000479658 11 1 -0.000196322 0.000218349 -0.000457627 12 6 -0.007789843 -0.003780035 -0.005037984 13 1 -0.001180067 0.000153307 -0.000667077 14 6 -0.037281954 0.003847923 -0.004770554 15 1 -0.001502128 -0.000172462 -0.000070735 16 1 0.000514144 0.000123125 -0.000188741 ------------------------------------------------------------------- Cartesian Forces: Max 0.042027123 RMS 0.010279984 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 = 0.000004313 at pt 67 Maximum DWI gradient std dev = 0.003197730 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23357 NET REACTION COORDINATE UP TO THIS POINT = 3.19500 # 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 -1.159199 -1.188874 -0.271742 2 1 0 -1.376028 -2.125717 0.206121 3 1 0 -0.872234 -1.246553 -1.302476 4 6 0 -1.411181 -0.023184 0.316547 5 1 0 -1.747470 -0.002961 1.338305 6 6 0 -0.890542 1.223372 -0.241103 7 1 0 -1.301178 2.124669 0.190257 8 1 0 -0.912811 1.266905 -1.320049 9 6 0 1.122349 -1.206604 0.254685 10 1 0 1.392336 -2.133588 -0.216710 11 1 0 0.738847 -1.291915 1.249528 12 6 0 1.458604 -0.030842 -0.273939 13 1 0 1.944217 -0.006127 -1.233435 14 6 0 0.877981 1.225458 0.216534 15 1 0 1.309505 2.116273 -0.216781 16 1 0 0.848475 1.307027 1.293496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073799 0.000000 3 H 1.071489 1.817307 0.000000 4 C 1.329816 2.105724 2.099602 0.000000 5 H 2.084395 2.434317 3.047340 1.075866 0.000000 6 C 2.427354 3.413518 2.688378 1.461486 2.175488 7 H 3.348606 4.251074 3.711789 2.154373 2.458455 8 H 2.681512 3.748820 2.513847 2.142697 3.062035 9 C 2.341560 2.662521 2.530753 2.796977 3.295277 10 H 2.721368 2.800481 2.663456 3.549348 4.100734 11 H 2.434637 2.501324 3.018338 2.665099 2.801973 12 C 2.862505 3.557260 2.822879 2.929914 3.588734 13 H 3.457591 4.193926 3.078282 3.696137 4.499156 14 C 3.196485 4.038693 3.388434 2.609477 3.108114 15 H 4.125714 5.038395 4.152989 3.501978 4.031692 16 H 3.565143 4.232556 4.027490 2.798202 2.908093 6 7 8 9 10 6 C 0.000000 7 H 1.080291 0.000000 8 H 1.080053 1.779778 0.000000 9 C 3.194107 4.120074 3.569301 0.000000 10 H 4.059718 5.055036 4.253753 1.074432 0.000000 11 H 3.347172 4.117864 3.984753 1.069609 1.812543 12 C 2.663197 3.532435 2.898637 1.332264 2.104568 13 H 3.245343 4.135188 3.129013 2.081133 2.421650 14 C 1.826775 2.357542 2.360029 2.444606 3.425704 15 H 2.374462 2.642237 2.622463 3.361372 4.250668 16 H 2.320813 2.550820 3.151881 2.733583 3.796621 11 12 13 14 15 11 H 0.000000 12 C 2.104592 0.000000 13 H 3.044876 1.075669 0.000000 14 C 2.724629 1.468324 2.180842 0.000000 15 H 3.753860 2.153044 2.437422 1.080522 0.000000 16 H 2.601625 2.149186 3.051295 1.080449 1.774364 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): 4.5741125 3.8354108 2.3869479 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 229.7347643964 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000013 0.000019 -0.000067 Rot= 1.000000 0.000006 0.000071 -0.000004 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=4724392. 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) = -231.643097023 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700788. 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 6.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 8.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 8.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 3.46D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-14 2.02D-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 -0.026875682 -0.000034667 -0.004401069 2 1 -0.002434815 -0.000035678 -0.000504384 3 1 0.001061323 -0.000067992 0.000699805 4 6 0.000146822 -0.003550867 -0.000453615 5 1 -0.001328597 0.000023953 -0.000507903 6 6 0.040624743 0.002862135 0.008075186 7 1 0.001288211 -0.000253515 -0.000134813 8 1 0.001575059 0.000176001 0.000619129 9 6 0.029630919 0.000159438 0.007332146 10 1 0.002375441 -0.000022982 0.000640011 11 1 -0.000029560 0.000138507 -0.000436417 12 6 -0.007464114 -0.002750623 -0.004921578 13 1 -0.000899351 0.000249785 -0.000532477 14 6 -0.036204154 0.003194160 -0.005092256 15 1 -0.001594601 -0.000162197 -0.000089931 16 1 0.000128356 0.000074542 -0.000291834 ------------------------------------------------------------------- Cartesian Forces: Max 0.040624743 RMS 0.010071618 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= -0.0013786162 Current lowest Hessian eigenvalue = 0.0005603255 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003749 at pt 67 Maximum DWI gradient std dev = 0.002756090 at pt 47 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 = 0.23357 NET REACTION COORDINATE UP TO THIS POINT = 3.42857 # 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 -1.172786 -1.188929 -0.273945 2 1 0 -1.391993 -2.125829 0.202805 3 1 0 -0.866533 -1.247182 -1.298949 4 6 0 -1.411031 -0.024762 0.316357 5 1 0 -1.755491 -0.002503 1.335335 6 6 0 -0.870542 1.224613 -0.237045 7 1 0 -1.293101 2.123413 0.189652 8 1 0 -0.902999 1.267781 -1.316440 9 6 0 1.137242 -1.206562 0.258308 10 1 0 1.407915 -2.133618 -0.212469 11 1 0 0.739064 -1.291355 1.247301 12 6 0 1.454915 -0.032015 -0.276373 13 1 0 1.939510 -0.004340 -1.236286 14 6 0 0.860143 1.226887 0.213908 15 1 0 1.299802 2.115426 -0.217387 16 1 0 0.848341 1.307345 1.292005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073837 0.000000 3 H 1.071363 1.817524 0.000000 4 C 1.326838 2.104220 2.097618 0.000000 5 H 2.082530 2.433777 3.046133 1.075855 0.000000 6 C 2.432673 3.419188 2.690247 1.469463 2.182047 7 H 3.346791 4.250414 3.709287 2.155138 2.458844 8 H 2.682351 3.750175 2.515289 2.143546 3.061417 9 C 2.370619 2.691684 2.538073 2.809576 3.313254 10 H 2.748861 2.830547 2.671951 3.559970 4.116368 11 H 2.445373 2.515696 3.010529 2.663424 2.809216 12 C 2.871109 3.566309 2.812724 2.926607 3.592378 13 H 3.466373 4.203643 3.069603 3.692864 4.501808 14 C 3.194834 4.038929 3.375080 2.595256 3.100087 15 H 4.127426 5.040890 4.143660 3.494840 4.028819 16 H 3.573309 4.241714 4.022368 2.798421 2.915051 6 7 8 9 10 6 C 0.000000 7 H 1.080957 0.000000 8 H 1.080745 1.775556 0.000000 9 C 3.191737 4.123107 3.572785 0.000000 10 H 4.058286 5.057618 4.257769 1.074396 0.000000 11 H 3.335298 4.112050 3.977225 1.069506 1.813201 12 C 2.643560 3.523441 2.886341 1.329046 2.103100 13 H 3.225710 4.124368 3.115218 2.079130 2.421697 14 C 1.788473 2.332554 2.335018 2.449577 3.431449 15 H 2.346130 2.624669 2.603603 3.359809 4.250422 16 H 2.302042 2.543014 3.142091 2.733445 3.796945 11 12 13 14 15 11 H 0.000000 12 C 2.102371 0.000000 13 H 3.043958 1.075654 0.000000 14 C 2.724721 1.476131 2.187239 0.000000 15 H 3.750453 2.153843 2.437374 1.081118 0.000000 16 H 2.601381 2.149797 3.050151 1.081160 1.770614 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): 4.5717163 3.8394501 2.3874639 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 229.8353428310 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000017 0.000023 -0.000055 Rot= 1.000000 0.000009 0.000091 -0.000003 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=4724420. 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) = -231.647842037 A.U. after 11 cycles NFock= 11 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=4700826. 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 5.78D-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= 1.83D-03 8.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 8.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-12 3.44D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-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 -0.026586194 -0.000265576 -0.004507857 2 1 -0.002867639 0.000006319 -0.000604679 3 1 0.000763969 -0.000140800 0.000647507 4 6 0.000435486 -0.002533058 -0.000242758 5 1 -0.001317889 0.000133678 -0.000506700 6 6 0.037917350 0.002030240 0.007864005 7 1 0.001413345 -0.000227163 -0.000095082 8 1 0.001684789 0.000112732 0.000622417 9 6 0.029015555 -0.000023570 0.007078337 10 1 0.002794446 0.000017592 0.000769843 11 1 0.000161062 0.000046693 -0.000393006 12 6 -0.007102549 -0.001794667 -0.004707112 13 1 -0.000670548 0.000340379 -0.000416575 14 6 -0.033833613 0.002423755 -0.005057263 15 1 -0.001624764 -0.000147985 -0.000100954 16 1 -0.000182806 0.000021433 -0.000350123 ------------------------------------------------------------------- Cartesian Forces: Max 0.037917350 RMS 0.009585837 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 = 0.000003283 at pt 33 Maximum DWI gradient std dev = 0.002466749 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 = 0.23357 NET REACTION COORDINATE UP TO THIS POINT = 3.66214 # 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 -1.186848 -1.189077 -0.276296 2 1 0 -1.411362 -2.125648 0.198752 3 1 0 -0.862408 -1.248314 -1.295534 4 6 0 -1.410739 -0.025902 0.316247 5 1 0 -1.763827 -0.001338 1.332216 6 6 0 -0.851191 1.225473 -0.232972 7 1 0 -1.284048 2.122222 0.189213 8 1 0 -0.892233 1.268294 -1.312694 9 6 0 1.152518 -1.206582 0.261969 10 1 0 1.426767 -2.133340 -0.207287 11 1 0 0.740545 -1.291352 1.245240 12 6 0 1.451239 -0.032765 -0.278807 13 1 0 1.935854 -0.001925 -1.238609 14 6 0 0.842888 1.227968 0.211254 15 1 0 1.289608 2.114610 -0.218044 16 1 0 0.846509 1.307322 1.290105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073891 0.000000 3 H 1.071268 1.817678 0.000000 4 C 1.324467 2.103031 2.095900 0.000000 5 H 2.081091 2.433448 3.045090 1.075856 0.000000 6 C 2.438153 3.424936 2.692356 1.476710 2.188100 7 H 3.345273 4.249788 3.707123 2.155603 2.458892 8 H 2.683205 3.751374 2.516843 2.144118 3.060586 9 C 2.400556 2.724363 2.547054 2.822630 3.332132 10 H 2.779817 2.867037 2.684749 3.573070 4.134658 11 H 2.457717 2.534145 3.004470 2.663158 2.818435 12 C 2.880376 3.578086 2.804328 2.923192 3.596252 13 H 3.476585 4.216641 3.063821 3.690235 4.505194 14 C 3.193688 4.040859 3.363096 2.581094 3.092363 15 H 4.129235 5.044675 4.135386 3.486995 4.025420 16 H 3.580525 4.251390 4.017113 2.796614 2.920311 6 7 8 9 10 6 C 0.000000 7 H 1.081557 0.000000 8 H 1.081349 1.771563 0.000000 9 C 3.189782 4.125904 3.575693 0.000000 10 H 4.058495 5.061180 4.262722 1.074381 0.000000 11 H 3.324626 4.106903 3.969984 1.069452 1.813748 12 C 2.624204 3.513518 2.872897 1.326469 2.101935 13 H 3.207090 4.113203 3.101132 2.077631 2.421926 14 C 1.751356 2.307386 2.309694 2.454685 3.437221 15 H 2.318148 2.605690 2.583590 3.358501 4.250178 16 H 2.282246 2.532843 3.130384 2.733207 3.796978 11 12 13 14 15 11 H 0.000000 12 C 2.100439 0.000000 13 H 3.043171 1.075650 0.000000 14 C 2.725174 1.483139 2.193015 0.000000 15 H 3.747432 2.154307 2.436987 1.081661 0.000000 16 H 2.601221 2.150120 3.048802 1.081771 1.767077 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): 4.5701105 3.8407439 2.3871255 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 229.9293568726 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000018 0.000028 -0.000045 Rot= 1.000000 0.000012 0.000109 -0.000002 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=4724434. 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) = -231.652337753 A.U. after 11 cycles NFock= 11 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=4700845. 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 5.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 8.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 8.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.52D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-14 1.76D-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 -0.025870262 -0.000349584 -0.004466663 2 1 -0.003217302 0.000067668 -0.000682088 3 1 0.000472679 -0.000216827 0.000586826 4 6 0.000640286 -0.001635455 -0.000115758 5 1 -0.001285447 0.000238256 -0.000505579 6 6 0.034074986 0.001188703 0.007289242 7 1 0.001444434 -0.000200122 -0.000068419 8 1 0.001698676 0.000047389 0.000588851 9 6 0.028008785 -0.000051343 0.006701414 10 1 0.003125455 0.000078941 0.000862752 11 1 0.000356641 -0.000047109 -0.000336881 12 6 -0.006644797 -0.000979596 -0.004403624 13 1 -0.000486575 0.000417143 -0.000318411 14 6 -0.030345066 0.001610892 -0.004673974 15 1 -0.001574564 -0.000133284 -0.000095265 16 1 -0.000397929 -0.000035671 -0.000362426 ------------------------------------------------------------------- Cartesian Forces: Max 0.034074986 RMS 0.008874240 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 = 0.000002911 at pt 29 Maximum DWI gradient std dev = 0.002343925 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 = 0.23356 NET REACTION COORDINATE UP TO THIS POINT = 3.89570 # 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 -1.201553 -1.189254 -0.278789 2 1 0 -1.434410 -2.125027 0.193956 3 1 0 -0.859913 -1.250041 -1.292228 4 6 0 -1.410342 -0.026648 0.316184 5 1 0 -1.772555 0.000597 1.328875 6 6 0 -0.832759 1.225930 -0.228997 7 1 0 -1.274370 2.121077 0.188848 8 1 0 -0.880825 1.268396 -1.308960 9 6 0 1.168375 -1.206588 0.265690 10 1 0 1.449116 -2.132596 -0.201200 11 1 0 0.743488 -1.291967 1.243390 12 6 0 1.447570 -0.033143 -0.281246 13 1 0 1.933031 0.001146 -1.240508 14 6 0 0.826511 1.228672 0.208704 15 1 0 1.279216 2.113808 -0.218638 16 1 0 0.843392 1.306884 1.288025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073956 0.000000 3 H 1.071202 1.817798 0.000000 4 C 1.322587 2.102073 2.094433 0.000000 5 H 2.079993 2.433241 3.044207 1.075865 0.000000 6 C 2.443686 3.430712 2.694741 1.483164 2.193541 7 H 3.343991 4.249122 3.705374 2.155789 2.458513 8 H 2.684057 3.752403 2.518580 2.144439 3.059521 9 C 2.431731 2.761007 2.557919 2.836298 3.352122 10 H 2.814598 2.910485 2.702011 3.588760 4.155816 11 H 2.471996 2.557057 3.000336 2.664532 2.829930 12 C 2.890407 3.592715 2.797750 2.919696 3.600393 13 H 3.488205 4.232960 3.060830 3.688116 4.509223 14 C 3.193283 4.044660 3.352736 2.567273 3.085141 15 H 4.131350 5.049923 4.128432 3.478694 4.021662 16 H 3.587117 4.261851 4.012084 2.793224 2.924248 6 7 8 9 10 6 C 0.000000 7 H 1.082083 0.000000 8 H 1.081865 1.767872 0.000000 9 C 3.188478 4.128712 3.578308 0.000000 10 H 4.060471 5.065891 4.268783 1.074381 0.000000 11 H 3.315461 4.102765 3.963375 1.069446 1.814223 12 C 2.605358 3.502943 2.858605 1.324410 2.100979 13 H 3.189489 4.101778 3.086809 2.076525 2.422229 14 C 1.716032 2.282648 2.284705 2.459798 3.442932 15 H 2.291042 2.585904 2.563064 3.357364 4.249838 16 H 2.262165 2.521114 3.117488 2.732823 3.796672 11 12 13 14 15 11 H 0.000000 12 C 2.098782 0.000000 13 H 3.042516 1.075654 0.000000 14 C 2.726003 1.489275 2.198049 0.000000 15 H 3.744842 2.154452 2.436192 1.082142 0.000000 16 H 2.601154 2.150189 3.047252 1.082283 1.763832 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): 4.5694873 3.8384293 2.3857072 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 230.0097586922 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000016 0.000036 -0.000037 Rot= 1.000000 0.000014 0.000125 -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=4724339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656492855 A.U. after 11 cycles NFock= 11 Conv=0.18D-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=4700730. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 5.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 7.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 8.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.52D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.73D-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 -0.024847895 -0.000311964 -0.004298127 2 1 -0.003465316 0.000146308 -0.000732276 3 1 0.000196409 -0.000289235 0.000521336 4 6 0.000706196 -0.000894497 -0.000056563 5 1 -0.001230872 0.000329828 -0.000500697 6 6 0.029297265 0.000403103 0.006377547 7 1 0.001373787 -0.000175564 -0.000059039 8 1 0.001612628 -0.000017959 0.000521277 9 6 0.026721581 0.000047014 0.006223086 10 1 0.003352368 0.000157532 0.000914848 11 1 0.000545452 -0.000134199 -0.000273971 12 6 -0.006030549 -0.000336520 -0.004023645 13 1 -0.000341132 0.000473886 -0.000238268 14 6 -0.025941714 0.000818683 -0.003975075 15 1 -0.001437695 -0.000120158 -0.000068198 16 1 -0.000510512 -0.000096258 -0.000332235 ------------------------------------------------------------------- Cartesian Forces: Max 0.029297265 RMS 0.007992609 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 = 0.000002577 at pt 29 Maximum DWI gradient std dev = 0.002404898 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 = 0.23354 NET REACTION COORDINATE UP TO THIS POINT = 4.12924 # 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 -1.217119 -1.189397 -0.281418 2 1 0 -1.461446 -2.123787 0.188424 3 1 0 -0.859189 -1.252461 -1.289036 4 6 0 -1.409917 -0.027044 0.316134 5 1 0 -1.781743 0.003363 1.325259 6 6 0 -0.815622 1.225966 -0.225268 7 1 0 -1.264539 2.119948 0.188429 8 1 0 -0.869185 1.268016 -1.305418 9 6 0 1.185053 -1.206506 0.269491 10 1 0 1.475207 -2.131202 -0.194254 11 1 0 0.748155 -1.293255 1.241803 12 6 0 1.443963 -0.033195 -0.283688 13 1 0 1.930886 0.004884 -1.242078 14 6 0 0.811405 1.228965 0.206416 15 1 0 1.269051 2.112995 -0.218999 16 1 0 0.839445 1.305918 1.286009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074025 0.000000 3 H 1.071160 1.817914 0.000000 4 C 1.321100 2.101260 2.093208 0.000000 5 H 2.079156 2.433054 3.043475 1.075877 0.000000 6 C 2.449150 3.436433 2.697425 1.488737 2.198245 7 H 3.342869 4.248301 3.704100 2.155695 2.457604 8 H 2.684868 3.753220 2.520550 2.144528 3.058197 9 C 2.464594 2.802129 2.571000 2.850820 3.373471 10 H 2.853631 2.961491 2.723993 3.607204 4.180073 11 H 2.488632 2.584903 2.998394 2.667851 2.844040 12 C 2.901408 3.610383 2.793178 2.916240 3.604889 13 H 3.501302 4.252704 3.060661 3.686464 4.513850 14 C 3.193958 4.050569 3.344358 2.554186 3.078689 15 H 4.134094 5.056869 4.123188 3.470303 4.017788 16 H 3.593450 4.273367 4.007682 2.788741 2.927254 6 7 8 9 10 6 C 0.000000 7 H 1.082532 0.000000 8 H 1.082294 1.764560 0.000000 9 C 3.188167 4.131872 3.580990 0.000000 10 H 4.064411 5.071975 4.276159 1.074388 0.000000 11 H 3.308197 4.100060 3.957806 1.069484 1.814668 12 C 2.587397 3.492120 2.843894 1.322763 2.100145 13 H 3.173051 4.090305 3.072444 2.075711 2.422487 14 C 1.683323 2.259141 2.260873 2.464774 3.448461 15 H 2.265551 2.566150 2.542901 3.356302 4.249272 16 H 2.242676 2.508800 3.104246 2.732220 3.795940 11 12 13 14 15 11 H 0.000000 12 C 2.097385 0.000000 13 H 3.041987 1.075665 0.000000 14 C 2.727200 1.494449 2.202214 0.000000 15 H 3.742701 2.154277 2.434923 1.082556 0.000000 16 H 2.601151 2.150026 3.045514 1.082695 1.760960 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): 4.5700314 3.8313181 2.3828591 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 230.0643099656 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000010 0.000044 -0.000029 Rot= 1.000000 0.000016 0.000138 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=4724397. 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) = -231.660241893 A.U. after 10 cycles NFock= 10 Conv=0.98D-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=4700810. 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 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 7.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-12 3.44D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-14 1.66D-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 -0.023599339 -0.000190672 -0.004021268 2 1 -0.003596286 0.000237671 -0.000752559 3 1 -0.000059597 -0.000351552 0.000452965 4 6 0.000582453 -0.000324914 -0.000050287 5 1 -0.001154930 0.000401572 -0.000488088 6 6 0.023869124 -0.000271488 0.005195240 7 1 0.001208329 -0.000154770 -0.000068038 8 1 0.001437260 -0.000080784 0.000426253 9 6 0.025227495 0.000229564 0.005662831 10 1 0.003461269 0.000247025 0.000924318 11 1 0.000720287 -0.000206788 -0.000207619 12 6 -0.005208465 0.000125408 -0.003581530 13 1 -0.000228456 0.000505999 -0.000177074 14 6 -0.020909768 0.000101949 -0.003028994 15 1 -0.001221487 -0.000109112 -0.000018957 16 1 -0.000527890 -0.000159110 -0.000267194 ------------------------------------------------------------------- Cartesian Forces: Max 0.025227495 RMS 0.007012471 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 = 0.000002171 at pt 29 Maximum DWI gradient std dev = 0.002647585 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 = 0.23349 NET REACTION COORDINATE UP TO THIS POINT = 4.36273 # 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 -1.233763 -1.189453 -0.284174 2 1 0 -1.492681 -2.121726 0.182203 3 1 0 -0.860481 -1.255657 -1.285985 4 6 0 -1.409606 -0.027128 0.316068 5 1 0 -1.791420 0.006999 1.321351 6 6 0 -0.800285 1.225573 -0.221971 7 1 0 -1.255160 2.118803 0.187788 8 1 0 -0.857823 1.267064 -1.302282 9 6 0 1.202783 -1.206268 0.273375 10 1 0 1.505176 -2.128958 -0.186553 11 1 0 0.754875 -1.295241 1.240551 12 6 0 1.440563 -0.032968 -0.286119 13 1 0 1.929316 0.009269 -1.243420 14 6 0 0.798070 1.228818 0.204577 15 1 0 1.259677 2.112147 -0.218888 16 1 0 0.835167 1.304273 1.284318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074094 0.000000 3 H 1.071143 1.818056 0.000000 4 C 1.319928 2.100515 2.092222 0.000000 5 H 2.078506 2.432771 3.042884 1.075890 0.000000 6 C 2.454409 3.441973 2.700417 1.493325 2.202070 7 H 3.341821 4.247179 3.703344 2.155303 2.456065 8 H 2.685583 3.753750 2.522775 2.144401 3.056602 9 C 2.499579 2.848139 2.586716 2.866490 3.396398 10 H 2.897238 3.020460 2.750952 3.628536 4.207569 11 H 2.508119 2.618146 2.999055 2.673529 2.861115 12 C 2.913671 3.631274 2.790968 2.913095 3.609885 13 H 3.515985 4.275932 3.063465 3.685339 4.519062 14 C 3.196132 4.058840 3.338440 2.542374 3.073350 15 H 4.137882 5.065769 4.120178 3.462332 4.014121 16 H 3.599904 4.286140 4.004363 2.783728 2.929718 6 7 8 9 10 6 C 0.000000 7 H 1.082900 0.000000 8 H 1.082637 1.761717 0.000000 9 C 3.189279 4.135808 3.584154 0.000000 10 H 4.070539 5.079671 4.285042 1.074399 0.000000 11 H 3.303332 4.099299 3.953758 1.069564 1.815121 12 C 2.570883 3.481613 2.829354 1.321441 2.099349 13 H 3.158080 4.079139 3.058374 2.075101 2.422577 14 C 1.654295 2.237880 2.239211 2.469447 3.453642 15 H 2.242647 2.547515 2.524225 3.355210 4.248327 16 H 2.224816 2.497060 3.091618 2.731293 3.794660 11 12 13 14 15 11 H 0.000000 12 C 2.096240 0.000000 13 H 3.041573 1.075680 0.000000 14 C 2.728733 1.498560 2.205382 0.000000 15 H 3.740999 2.153777 2.433141 1.082900 0.000000 16 H 2.601121 2.149648 3.043625 1.083010 1.758550 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): 4.5719045 3.8179662 2.3781221 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 230.0752197763 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000000 0.000052 -0.000022 Rot= 1.000000 0.000017 0.000147 0.000002 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=4724397. 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) = -231.663554884 A.U. after 10 cycles NFock= 10 Conv=0.89D-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=4700810. 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 4.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 7.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 3.29D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.53D-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 -0.022182301 -0.000028910 -0.003654449 2 1 -0.003598754 0.000333739 -0.000741664 3 1 -0.000290841 -0.000397543 0.000382645 4 6 0.000235895 0.000073063 -0.000083767 5 1 -0.001060220 0.000447837 -0.000464043 6 6 0.018225609 -0.000791363 0.003861284 7 1 0.000972397 -0.000137405 -0.000093067 8 1 0.001198173 -0.000137521 0.000314980 9 6 0.023580461 0.000448342 0.005040179 10 1 0.003442165 0.000337480 0.000891605 11 1 0.000875424 -0.000257869 -0.000139889 12 6 -0.004153901 0.000412589 -0.003095217 13 1 -0.000143060 0.000510912 -0.000135526 14 6 -0.015680196 -0.000492460 -0.001952269 15 1 -0.000949940 -0.000099431 0.000048861 16 1 -0.000470911 -0.000221459 -0.000179664 ------------------------------------------------------------------- Cartesian Forces: Max 0.023580461 RMS 0.006029361 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 = 0.000001655 at pt 33 Maximum DWI gradient std dev = 0.003024197 at pt 36 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 = 0.23341 NET REACTION COORDINATE UP TO THIS POINT = 4.59613 # 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 -1.251604 -1.189375 -0.287014 2 1 0 -1.527935 -2.118665 0.175445 3 1 0 -0.864106 -1.259655 -1.283140 4 6 0 -1.409628 -0.026945 0.315954 5 1 0 -1.801522 0.011478 1.317204 6 6 0 -0.787307 1.224764 -0.219312 7 1 0 -1.246915 2.117619 0.186732 8 1 0 -0.847323 1.265457 -1.299781 9 6 0 1.221684 -1.205816 0.277307 10 1 0 1.538763 -2.125710 -0.178324 11 1 0 0.763999 -1.297883 1.239739 12 6 0 1.437632 -0.032517 -0.288497 13 1 0 1.928253 0.014206 -1.244650 14 6 0 0.787038 1.228218 0.203373 15 1 0 1.251730 2.111253 -0.218022 16 1 0 0.831059 1.301782 1.283210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074155 0.000000 3 H 1.071149 1.818252 0.000000 4 C 1.319009 2.099770 2.091475 0.000000 5 H 2.077973 2.432277 3.042420 1.075899 0.000000 6 C 2.459314 3.447156 2.703695 1.496853 2.204899 7 H 3.340759 4.245610 3.703113 2.154607 2.453851 8 H 2.686139 3.753906 2.525223 2.144082 3.054762 9 C 2.536904 2.898978 2.605458 2.883579 3.420959 10 H 2.945282 3.087044 2.782885 3.652688 4.238122 11 H 2.530891 2.656948 3.002850 2.682036 2.881376 12 C 2.927510 3.655386 2.791627 2.910718 3.615567 13 H 3.532304 4.302447 3.069442 3.684919 4.524857 14 C 3.200203 4.069584 3.335493 2.532479 3.069482 15 H 4.143138 5.076767 4.119983 3.455408 4.011025 16 H 3.606793 4.300170 4.002587 2.778809 2.931983 6 7 8 9 10 6 C 0.000000 7 H 1.083191 0.000000 8 H 1.082899 1.759425 0.000000 9 C 3.192239 4.140942 3.588201 0.000000 10 H 4.078966 5.089117 4.295474 1.074405 0.000000 11 H 3.301383 4.101007 3.951739 1.069686 1.815615 12 C 2.556539 3.472135 2.815751 1.320378 2.098529 13 H 3.145002 4.068771 3.045077 2.074620 2.422395 14 C 1.630103 2.219972 2.220810 2.473642 3.458268 15 H 2.223406 2.531224 2.508306 3.353982 4.246860 16 H 2.209664 2.487133 3.080606 2.729922 3.792708 11 12 13 14 15 11 H 0.000000 12 C 2.095337 0.000000 13 H 3.041259 1.075696 0.000000 14 C 2.730526 1.501553 2.207481 0.000000 15 H 3.739674 2.152969 2.430896 1.083173 0.000000 16 H 2.600894 2.149081 3.041672 1.083235 1.756675 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): 4.5752018 3.7970234 2.3710282 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 230.0217468209 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000013 0.000059 -0.000014 Rot= 1.000000 0.000017 0.000150 0.000003 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=4724340. 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) = -231.666445975 A.U. after 10 cycles NFock= 10 Conv=0.82D-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=4700736. 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= 4.55D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 8.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-05 9.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.07D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.020651116 0.000132277 -0.003220718 2 1 -0.003471552 0.000421787 -0.000700250 3 1 -0.000490736 -0.000421893 0.000311411 4 6 -0.000323741 0.000315171 -0.000144206 5 1 -0.000952428 0.000465627 -0.000426292 6 6 0.012956582 -0.001133359 0.002545840 7 1 0.000708759 -0.000122163 -0.000128115 8 1 0.000935121 -0.000183714 0.000203267 9 6 0.021834419 0.000655780 0.004380930 10 1 0.003296066 0.000414929 0.000820668 11 1 0.001004008 -0.000282202 -0.000073335 12 6 -0.002899072 0.000549177 -0.002590287 13 1 -0.000079279 0.000489817 -0.000112771 14 6 -0.010829620 -0.000932945 -0.000905931 15 1 -0.000664570 -0.000089799 0.000126568 16 1 -0.000372842 -0.000278489 -0.000086780 ------------------------------------------------------------------- Cartesian Forces: Max 0.021834419 RMS 0.005150346 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 = 0.000001039 at pt 33 Maximum DWI gradient std dev = 0.003425512 at pt 36 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 = 0.23333 NET REACTION COORDINATE UP TO THIS POINT = 4.82946 # 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 -1.270551 -1.189137 -0.289859 2 1 0 -1.566338 -2.114536 0.168446 3 1 0 -0.870316 -1.264364 -1.280605 4 6 0 -1.410257 -0.026550 0.315761 5 1 0 -1.811857 0.016655 1.312967 6 6 0 -0.777062 1.223593 -0.217443 7 1 0 -1.240354 2.116401 0.185092 8 1 0 -0.838190 1.263169 -1.298084 9 6 0 1.241649 -1.205119 0.281200 10 1 0 1.575043 -2.121437 -0.169953 11 1 0 0.775736 -1.301023 1.239477 12 6 0 1.435522 -0.031907 -0.290751 13 1 0 1.927668 0.019505 -1.245900 14 6 0 0.778632 1.227185 0.202923 15 1 0 1.245701 2.110331 -0.216144 16 1 0 0.827503 1.298334 1.282863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074196 0.000000 3 H 1.071179 1.818513 0.000000 4 C 1.318295 2.098988 2.090958 0.000000 5 H 2.077498 2.431498 3.042059 1.075904 0.000000 6 C 2.463745 3.451807 2.707201 1.499366 2.206729 7 H 3.339622 4.243510 3.703345 2.153644 2.451051 8 H 2.686495 3.753638 2.527797 2.143625 3.052771 9 C 2.576337 2.953734 2.627383 2.902210 3.446908 10 H 2.996826 3.159562 2.819203 3.679197 4.271016 11 H 2.557084 2.700782 3.010257 2.693715 2.904705 12 C 2.943129 3.682304 2.795648 2.909698 3.622118 13 H 3.550131 4.331580 3.078674 3.685464 4.531209 14 C 3.206337 4.082545 3.335821 2.525038 3.067281 15 H 4.150114 5.089693 4.123005 3.450115 4.008780 16 H 3.614249 4.315099 4.002672 2.774558 2.934250 6 7 8 9 10 6 C 0.000000 7 H 1.083411 0.000000 8 H 1.083092 1.757712 0.000000 9 C 3.197262 4.147538 3.593371 0.000000 10 H 4.089484 5.100176 4.307196 1.074397 0.000000 11 H 3.302648 4.105501 3.952095 1.069844 1.816167 12 C 2.545031 3.464385 2.803873 1.319523 2.097664 13 H 3.134185 4.059689 3.033050 2.074214 2.421909 14 C 1.611492 2.206202 2.206452 2.477220 3.462164 15 H 2.208592 2.518232 2.496172 3.352548 4.244816 16 H 2.197984 2.479993 3.071979 2.728026 3.790030 11 12 13 14 15 11 H 0.000000 12 C 2.094653 0.000000 13 H 3.041027 1.075714 0.000000 14 C 2.732451 1.503507 2.208589 0.000000 15 H 3.738588 2.151926 2.428380 1.083382 0.000000 16 H 2.600234 2.148370 3.039805 1.083384 1.755350 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): 4.5798937 3.7679259 2.3613195 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 229.8881016943 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000029 0.000064 -0.000005 Rot= 1.000000 0.000016 0.000144 0.000005 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=4724340. 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) = -231.668968982 A.U. after 10 cycles NFock= 10 Conv=0.75D-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=4700736. 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= 2.02D-03 9.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-12 2.83D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019068897 0.000264778 -0.002753593 2 1 -0.003233987 0.000485992 -0.000632225 3 1 -0.000650526 -0.000422308 0.000241984 4 6 -0.001019282 0.000437790 -0.000217549 5 1 -0.000840588 0.000457363 -0.000375885 6 6 0.008640910 -0.001310599 0.001423708 7 1 0.000469108 -0.000107532 -0.000164673 8 1 0.000693332 -0.000215722 0.000107549 9 6 0.020055443 0.000816033 0.003721435 10 1 0.003045247 0.000464239 0.000720663 11 1 0.001097896 -0.000279030 -0.000012348 12 6 -0.001556951 0.000580838 -0.002101112 13 1 -0.000031329 0.000449617 -0.000104709 14 6 -0.006913576 -0.001218021 -0.000048314 15 1 -0.000414655 -0.000079155 0.000201648 16 1 -0.000272145 -0.000324281 -0.000006577 ------------------------------------------------------------------- Cartesian Forces: Max 0.020055443 RMS 0.004448014 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 = 0.000000457 at pt 33 Maximum DWI gradient std dev = 0.003755920 at pt 36 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 = 0.23331 NET REACTION COORDINATE UP TO THIS POINT = 5.06277 # 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 -1.290314 -1.188737 -0.292600 2 1 0 -1.606434 -2.109444 0.161596 3 1 0 -0.879140 -1.269563 -1.278474 4 6 0 -1.411733 -0.025997 0.315470 5 1 0 -1.822161 0.022300 1.308843 6 6 0 -0.769470 1.222138 -0.216385 7 1 0 -1.235603 2.115186 0.182782 8 1 0 -0.830606 1.260257 -1.297218 9 6 0 1.262371 -1.204188 0.284935 10 1 0 1.612577 -2.116308 -0.161903 11 1 0 0.790017 -1.304396 1.239826 12 6 0 1.434549 -0.031201 -0.292808 13 1 0 1.927545 0.024940 -1.247277 14 6 0 0.772714 1.225774 0.203205 15 1 0 1.241642 2.109423 -0.213129 16 1 0 0.824599 1.293928 1.283296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074210 0.000000 3 H 1.071235 1.818834 0.000000 4 C 1.317748 2.098175 2.090639 0.000000 5 H 2.077039 2.430442 3.041777 1.075905 0.000000 6 C 2.467672 3.455838 2.710836 1.501070 2.207734 7 H 3.338396 4.240927 3.703897 2.152508 2.447904 8 H 2.686663 3.752989 2.530354 2.143109 3.050781 9 C 2.617248 3.010772 2.652281 2.922311 3.473758 10 H 3.050286 3.235233 2.858735 3.707255 4.305132 11 H 2.586404 2.748393 3.021446 2.708587 2.930590 12 C 2.960535 3.711221 2.803254 2.910559 3.629643 13 H 3.569179 4.362285 3.090986 3.687215 4.538067 14 C 3.214307 4.097042 3.339266 2.520187 3.066620 15 H 4.158724 5.103999 4.129192 3.446714 4.007415 16 H 3.622145 4.330252 4.004608 2.771294 2.936500 6 7 8 9 10 6 C 0.000000 7 H 1.083581 0.000000 8 H 1.083231 1.756509 0.000000 9 C 3.204178 4.155544 3.599618 0.000000 10 H 4.101505 5.112384 4.319638 1.074370 0.000000 11 H 3.306951 4.112665 3.954801 1.070036 1.816770 12 C 2.536612 3.458738 2.794213 1.318837 2.096784 13 H 3.125686 4.052123 3.022565 2.073858 2.421195 14 C 1.598249 2.196544 2.196154 2.480152 3.465283 15 H 2.198149 2.508689 2.488081 3.350898 4.242290 16 H 2.189807 2.475889 3.065924 2.725611 3.786716 11 12 13 14 15 11 H 0.000000 12 C 2.094139 0.000000 13 H 3.040853 1.075736 0.000000 14 C 2.734345 1.504673 2.208967 0.000000 15 H 3.737540 2.150775 2.425901 1.083543 0.000000 16 H 2.598918 2.147583 3.038194 1.083482 1.754493 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): 4.5858304 3.7314102 2.3491371 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 229.6725807397 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000044 0.000067 0.000004 Rot= 1.000000 0.000014 0.000129 0.000006 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=4724340. 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) = -231.671193778 A.U. after 10 cycles NFock= 10 Conv=0.69D-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=4700736. 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= 2.04D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 9.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-12 2.72D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017500001 0.000361936 -0.002292723 2 1 -0.002927231 0.000515437 -0.000545942 3 1 -0.000763807 -0.000401733 0.000179109 4 6 -0.001720712 0.000491204 -0.000289115 5 1 -0.000734088 0.000431677 -0.000318433 6 6 0.005557850 -0.001374455 0.000592302 7 1 0.000291076 -0.000092701 -0.000195351 8 1 0.000505138 -0.000233346 0.000037213 9 6 0.018312431 0.000916861 0.003100936 10 1 0.002733555 0.000477625 0.000605707 11 1 0.001151496 -0.000254253 0.000037480 12 6 -0.000293672 0.000564090 -0.001661361 13 1 0.000005695 0.000401735 -0.000104205 14 6 -0.004186102 -0.001381887 0.000541635 15 1 -0.000234384 -0.000067464 0.000262741 16 1 -0.000197244 -0.000354727 0.000050007 ------------------------------------------------------------------- Cartesian Forces: Max 0.018312431 RMS 0.003920702 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 = 0.000000081 at pt 21 Maximum DWI gradient std dev = 0.003990079 at pt 36 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 = 0.23338 NET REACTION COORDINATE UP TO THIS POINT = 5.29615 # 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 -1.310573 -1.188191 -0.295151 2 1 0 -1.646785 -2.103622 0.155235 3 1 0 -0.890360 -1.274989 -1.276784 4 6 0 -1.414173 -0.025323 0.315074 5 1 0 -1.832223 0.028203 1.304999 6 6 0 -0.764009 1.220467 -0.216033 7 1 0 -1.232320 2.114020 0.179809 8 1 0 -0.824362 1.256824 -1.297075 9 6 0 1.283513 -1.203056 0.288414 10 1 0 1.650012 -2.110605 -0.154542 11 1 0 0.806522 -1.307734 1.240761 12 6 0 1.434860 -0.030431 -0.294625 13 1 0 1.927877 0.030360 -1.248827 14 6 0 0.768731 1.224040 0.204086 15 1 0 1.239142 2.108578 -0.209012 16 1 0 0.822157 1.288668 1.284387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074198 0.000000 3 H 1.071315 1.819201 0.000000 4 C 1.317334 2.097376 2.090468 0.000000 5 H 2.076586 2.429202 3.041548 1.075910 0.000000 6 C 2.471158 3.459292 2.714490 1.502258 2.208192 7 H 3.337111 4.238029 3.704589 2.151315 2.444702 8 H 2.686699 3.752090 2.532754 2.142615 3.048948 9 C 2.658956 3.068452 2.679690 2.943684 3.501036 10 H 3.104140 3.311327 2.900202 3.736064 4.339438 11 H 2.618283 2.798307 3.036200 2.726346 2.958349 12 C 2.979565 3.741261 2.814286 2.913545 3.638140 13 H 3.589140 4.393573 3.105991 3.690283 4.545370 14 C 3.223600 4.112230 3.345251 2.517597 3.067082 15 H 4.168591 5.118973 4.138048 3.445037 4.006678 16 H 3.630194 4.344916 4.008073 2.768991 2.938525 6 7 8 9 10 6 C 0.000000 7 H 1.083718 0.000000 8 H 1.083336 1.755678 0.000000 9 C 3.212519 4.164638 3.606650 0.000000 10 H 4.114282 5.125143 4.332146 1.074326 0.000000 11 H 3.313701 4.122002 3.959464 1.070253 1.817402 12 C 2.530998 3.455084 2.786757 1.318291 2.095957 13 H 3.119178 4.045923 3.013530 2.073555 2.420413 14 C 1.589278 2.190173 2.189179 2.482520 3.467727 15 H 2.191212 2.501867 2.483429 3.349078 4.239491 16 H 2.184454 2.474303 3.062024 2.722775 3.782978 11 12 13 14 15 11 H 0.000000 12 C 2.093733 0.000000 13 H 3.040721 1.075762 0.000000 14 C 2.736056 1.505370 2.208948 0.000000 15 H 3.736333 2.149650 2.423750 1.083672 0.000000 16 H 2.596816 2.146790 3.036961 1.083550 1.753958 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): 4.5928505 3.6891810 2.3349570 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 229.3880993592 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000057 0.000069 0.000012 Rot= 1.000000 0.000011 0.000110 0.000008 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=4724283. 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) = -231.673180278 A.U. after 10 cycles NFock= 10 Conv=0.64D-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=4700662. 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 3.75D-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= 2.06D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 9.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015991751 0.000433213 -0.001869297 2 1 -0.002598252 0.000512094 -0.000452898 3 1 -0.000831334 -0.000367447 0.000127219 4 6 -0.002306674 0.000518308 -0.000347349 5 1 -0.000638429 0.000399271 -0.000261745 6 6 0.003589841 -0.001386571 0.000038245 7 1 0.000181630 -0.000078114 -0.000217345 8 1 0.000377645 -0.000240383 -0.000008779 9 6 0.016656140 0.000967693 0.002545876 10 1 0.002409001 0.000460807 0.000490864 11 1 0.001165788 -0.000218326 0.000072363 12 6 0.000749698 0.000541859 -0.001290139 13 1 0.000034558 0.000356663 -0.000104241 14 6 -0.002514583 -0.001473218 0.000889058 15 1 -0.000127327 -0.000055931 0.000304925 16 1 -0.000155952 -0.000369916 0.000083243 ------------------------------------------------------------------- Cartesian Forces: Max 0.016656140 RMS 0.003516802 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 = 0.000000127 at pt 71 Maximum DWI gradient std dev = 0.004085478 at pt 71 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 = 0.23347 NET REACTION COORDINATE UP TO THIS POINT = 5.52962 # 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 -1.331090 -1.187508 -0.297458 2 1 0 -1.686419 -2.097310 0.149577 3 1 0 -0.903627 -1.280425 -1.275507 4 6 0 -1.417550 -0.024538 0.314577 5 1 0 -1.841927 0.034252 1.301521 6 6 0 -0.760024 1.218603 -0.216241 7 1 0 -1.229962 2.112940 0.176215 8 1 0 -0.819037 1.252949 -1.297507 9 6 0 1.304835 -1.201762 0.291581 10 1 0 1.686515 -2.104588 -0.148063 11 1 0 0.824839 -1.310861 1.242183 12 6 0 1.436415 -0.029601 -0.296192 13 1 0 1.928647 0.035734 -1.250536 14 6 0 0.766028 1.222017 0.205414 15 1 0 1.237606 2.107821 -0.203916 16 1 0 0.819863 1.282686 1.285978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074168 0.000000 3 H 1.071419 1.819596 0.000000 4 C 1.317027 2.096640 2.090392 0.000000 5 H 2.076146 2.427903 3.041358 1.075923 0.000000 6 C 2.474285 3.462270 2.718053 1.503167 2.208348 7 H 3.335799 4.235005 3.705256 2.150151 2.441672 8 H 2.686657 3.751085 2.534882 2.142197 3.047371 9 C 2.700977 3.125664 2.709107 2.966103 3.528431 10 H 3.157420 3.386049 2.942654 3.765085 4.373309 11 H 2.652120 2.849334 3.054060 2.746523 2.987388 12 C 2.999973 3.771766 2.828324 2.918593 3.647504 13 H 3.609787 4.424804 3.123247 3.694624 4.553045 14 C 3.233667 4.127414 3.353072 2.516711 3.068170 15 H 4.179252 5.134005 4.148903 3.444655 4.006190 16 H 3.638094 4.358581 4.012625 2.767395 2.940060 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.083420 1.755078 0.000000 9 C 3.221754 4.174417 3.614089 0.000000 10 H 4.127203 5.137951 4.344199 1.074272 0.000000 11 H 3.322196 4.132906 3.965537 1.070488 1.818041 12 C 2.527598 3.453001 2.781121 1.317858 2.095247 13 H 3.114145 4.040694 3.005593 2.073321 2.419721 14 C 1.583237 2.185994 2.184528 2.484440 3.469661 15 H 2.186638 2.496681 2.481236 3.347145 4.236629 16 H 2.181012 2.474405 3.059620 2.719651 3.779045 11 12 13 14 15 11 H 0.000000 12 C 2.093383 0.000000 13 H 3.040619 1.075794 0.000000 14 C 2.737485 1.505847 2.208787 0.000000 15 H 3.734832 2.148630 2.422085 1.083783 0.000000 16 H 2.593922 2.146041 3.036148 1.083604 1.753609 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): 4.6008798 3.6431163 2.3193606 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 229.0542020687 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000065 0.000071 0.000020 Rot= 1.000000 0.000008 0.000091 0.000009 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=4724268. 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) = -231.674969605 A.U. after 10 cycles NFock= 10 Conv=0.60D-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=4700641. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-05 9.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.59D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014569294 0.000490273 -0.001498117 2 1 -0.002281872 0.000487475 -0.000363527 3 1 -0.000860386 -0.000327327 0.000087794 4 6 -0.002713253 0.000540749 -0.000386576 5 1 -0.000554419 0.000367623 -0.000211545 6 6 0.002416085 -0.001386976 -0.000314310 7 1 0.000124463 -0.000065036 -0.000232269 8 1 0.000299228 -0.000242142 -0.000037282 9 6 0.015112529 0.000984664 0.002064921 10 1 0.002105510 0.000427512 0.000386924 11 1 0.001147737 -0.000181170 0.000092270 12 6 0.001510293 0.000531301 -0.000989020 13 1 0.000056001 0.000319597 -0.000101022 14 6 -0.001577210 -0.001526978 0.001071786 15 1 -0.000074788 -0.000046214 0.000329982 16 1 -0.000140623 -0.000373350 0.000099990 ------------------------------------------------------------------- Cartesian Forces: Max 0.015112529 RMS 0.003185945 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 = 0.000000199 at pt 69 Maximum DWI gradient std dev = 0.004024754 at pt 71 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 = 0.23354 NET REACTION COORDINATE UP TO THIS POINT = 5.76316 # 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 -1.351721 -1.186690 -0.299500 2 1 0 -1.724863 -2.090681 0.144711 3 1 0 -0.918585 -1.285737 -1.274583 4 6 0 -1.421747 -0.023637 0.313994 5 1 0 -1.851223 0.040424 1.298423 6 6 0 -0.756972 1.216542 -0.216893 7 1 0 -1.228057 2.111956 0.172017 8 1 0 -0.814215 1.248652 -1.298395 9 6 0 1.326201 -1.200331 0.294417 10 1 0 1.721767 -2.098417 -0.142515 11 1 0 0.844573 -1.313717 1.243967 12 6 0 1.439051 -0.028696 -0.297522 13 1 0 1.929810 0.041109 -1.252350 14 6 0 0.764081 1.219719 0.207078 15 1 0 1.236531 2.107150 -0.197969 16 1 0 0.817439 1.276088 1.287946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074131 0.000000 3 H 1.071542 1.820004 0.000000 4 C 1.316803 2.095998 2.090369 0.000000 5 H 2.075733 2.426649 3.041196 1.075943 0.000000 6 C 2.477111 3.464866 2.721439 1.503932 2.208353 7 H 3.334470 4.231988 3.705772 2.149054 2.438929 8 H 2.686558 3.750064 2.536649 2.141871 3.046090 9 C 2.743025 3.181843 2.740094 2.989349 3.555773 10 H 3.209708 3.458586 2.985547 3.794048 4.406495 11 H 2.687403 2.900696 3.074508 2.768640 3.017280 12 C 3.021484 3.802329 2.844864 2.925431 3.657557 13 H 3.630959 4.455664 3.142351 3.700076 4.560993 14 C 3.244078 4.142159 3.362141 2.516984 3.069460 15 H 4.190315 5.148696 4.161166 3.445113 4.005592 16 H 3.645616 4.370975 4.017870 2.766193 2.940873 6 7 8 9 10 6 C 0.000000 7 H 1.083946 0.000000 8 H 1.083492 1.754614 0.000000 9 C 3.231458 4.184550 3.621594 0.000000 10 H 4.139883 5.150499 4.355472 1.074216 0.000000 11 H 3.331857 4.144890 3.972520 1.070732 1.818668 12 C 2.525794 3.452003 2.776792 1.317519 2.094684 13 H 3.110082 4.036008 2.998325 2.073163 2.419212 14 C 1.579039 2.183102 2.181353 2.486010 3.471225 15 H 2.183482 2.492209 2.480627 3.345133 4.233830 16 H 2.178728 2.475485 3.058137 2.716356 3.775091 11 12 13 14 15 11 H 0.000000 12 C 2.093053 0.000000 13 H 3.040541 1.075831 0.000000 14 C 2.738597 1.506236 2.208614 0.000000 15 H 3.732980 2.147734 2.420925 1.083885 0.000000 16 H 2.590321 2.145361 3.035728 1.083651 1.753353 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): 4.6099279 3.5947752 2.3028662 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 228.6895437816 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000068 0.000074 0.000027 Rot= 1.000000 0.000006 0.000074 0.000009 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=4724239. 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) = -231.676588888 A.U. after 10 cycles NFock= 10 Conv=0.57D-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=4700601. 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 3.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 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= 1.62D-07 4.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.74D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.35D-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 -0.013243186 0.000539134 -0.001181517 2 1 -0.001995855 0.000453436 -0.000284049 3 1 -0.000860850 -0.000287055 0.000059447 4 6 -0.002934536 0.000562840 -0.000406476 5 1 -0.000480294 0.000339593 -0.000169793 6 6 0.001728942 -0.001387834 -0.000543178 7 1 0.000097896 -0.000054460 -0.000243370 8 1 0.000253464 -0.000242692 -0.000055177 9 6 0.013690605 0.000979622 0.001655505 10 1 0.001838601 0.000389886 0.000298474 11 1 0.001106790 -0.000148949 0.000100011 12 6 0.001996811 0.000531277 -0.000749082 13 1 0.000069892 0.000290795 -0.000094130 14 6 -0.001074618 -0.001556953 0.001163202 15 1 -0.000053772 -0.000039298 0.000342817 16 1 -0.000139888 -0.000369342 0.000107317 ------------------------------------------------------------------- Cartesian Forces: Max 0.013690605 RMS 0.002898290 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 = 0.000000223 at pt 68 Maximum DWI gradient std dev = 0.003873125 at pt 71 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 = 0.23358 NET REACTION COORDINATE UP TO THIS POINT = 5.99673 # 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 -1.372378 -1.185732 -0.301276 2 1 0 -1.761975 -2.083835 0.140651 3 1 0 -0.934932 -1.290855 -1.273945 4 6 0 -1.426604 -0.022610 0.313339 5 1 0 -1.860074 0.046733 1.295688 6 6 0 -0.754486 1.214269 -0.217924 7 1 0 -1.226314 2.111057 0.167190 8 1 0 -0.809573 1.243900 -1.299672 9 6 0 1.347533 -1.198783 0.296920 10 1 0 1.755767 -2.092159 -0.137876 11 1 0 0.865407 -1.316327 1.245989 12 6 0 1.442558 -0.027701 -0.298637 13 1 0 1.931294 0.046554 -1.254211 14 6 0 0.762545 1.217151 0.209022 15 1 0 1.235601 2.106540 -0.191254 16 1 0 0.814698 1.268939 1.290222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074092 0.000000 3 H 1.071678 1.820412 0.000000 4 C 1.316642 2.095458 2.090373 0.000000 5 H 2.075358 2.425501 3.041059 1.075971 0.000000 6 C 2.479666 3.467146 2.724590 1.504610 2.208276 7 H 3.333109 4.229038 3.706047 2.148025 2.436512 8 H 2.686383 3.749056 2.537984 2.141629 3.045103 9 C 2.784946 3.236785 2.772317 3.013219 3.582958 10 H 3.260920 3.528761 3.028630 3.822841 4.438949 11 H 2.723741 2.951945 3.097085 2.792285 3.047729 12 C 3.043831 3.832713 2.863432 2.933706 3.668077 13 H 3.652515 4.486026 3.162958 3.706410 4.569076 14 C 3.254559 4.156247 3.372050 2.517988 3.070644 15 H 4.201514 5.162835 4.174414 3.446045 4.004623 16 H 3.652613 4.381992 4.023519 2.765110 2.940786 6 7 8 9 10 6 C 0.000000 7 H 1.084050 0.000000 8 H 1.083555 1.754229 0.000000 9 C 3.241353 4.194826 3.628899 0.000000 10 H 4.152137 5.162645 4.365779 1.074162 0.000000 11 H 3.342306 4.157652 3.980038 1.070978 1.819269 12 C 2.525075 3.451690 2.773289 1.317251 2.094262 13 H 3.106584 4.031506 2.991329 2.073077 2.418907 14 C 1.575968 2.180913 2.179089 2.487303 3.472516 15 H 2.181125 2.487877 2.481023 3.343053 4.231135 16 H 2.177115 2.477114 3.057193 2.712972 3.771214 11 12 13 14 15 11 H 0.000000 12 C 2.092732 0.000000 13 H 3.040486 1.075871 0.000000 14 C 2.739414 1.506583 2.208466 0.000000 15 H 3.730781 2.146939 2.420208 1.083981 0.000000 16 H 2.586142 2.144751 3.035646 1.083695 1.753141 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): 4.6200273 3.5452960 2.2858731 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 228.3086421138 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000067 0.000076 0.000031 Rot= 1.000000 0.000005 0.000060 0.000009 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=4724182. 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) = -231.678057587 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4700523. 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 3.48D-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= 2.06D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-12 2.78D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012016744 0.000580639 -0.000915753 2 1 -0.001745204 0.000417534 -0.000216508 3 1 -0.000842122 -0.000249658 0.000039573 4 6 -0.002998254 0.000581565 -0.000410152 5 1 -0.000413724 0.000315124 -0.000135869 6 6 0.001316945 -0.001385664 -0.000702165 7 1 0.000085667 -0.000046552 -0.000253177 8 1 0.000227186 -0.000243894 -0.000067051 9 6 0.012390684 0.000958849 0.001310601 10 1 0.001610556 0.000354568 0.000225492 11 1 0.001051945 -0.000123945 0.000099331 12 6 0.002256312 0.000534392 -0.000558105 13 1 0.000076208 0.000268211 -0.000084862 14 6 -0.000806715 -0.001564829 0.001210606 15 1 -0.000047370 -0.000035154 0.000348178 16 1 -0.000145370 -0.000361186 0.000109862 ------------------------------------------------------------------- Cartesian Forces: Max 0.012390684 RMS 0.002639579 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 = 0.000000226 at pt 68 Maximum DWI gradient std dev = 0.003709928 at pt 71 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 = 0.23360 NET REACTION COORDINATE UP TO THIS POINT = 6.23033 # 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 -1.393009 -1.184628 -0.302792 2 1 0 -1.797776 -2.076819 0.137378 3 1 0 -0.952437 -1.295754 -1.273540 4 6 0 -1.431956 -0.021451 0.312629 5 1 0 -1.868431 0.053201 1.293292 6 6 0 -0.752342 1.211775 -0.219306 7 1 0 -1.224595 2.110227 0.161672 8 1 0 -0.804887 1.238633 -1.301311 9 6 0 1.368795 -1.197134 0.299100 10 1 0 1.788650 -2.085824 -0.134104 11 1 0 0.887109 -1.318760 1.248152 12 6 0 1.446723 -0.026608 -0.299555 13 1 0 1.932993 0.052127 -1.256073 14 6 0 0.761215 1.214328 0.211229 15 1 0 1.234662 2.105963 -0.183806 16 1 0 0.811528 1.261272 1.292778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074054 0.000000 3 H 1.071823 1.820810 0.000000 4 C 1.316526 2.095012 2.090387 0.000000 5 H 2.075026 2.424483 3.040946 1.076004 0.000000 6 C 2.481970 3.469151 2.727481 1.505216 2.208144 7 H 3.331690 4.226166 3.706023 2.147053 2.434429 8 H 2.686098 3.748050 2.538831 2.141455 3.044395 9 C 2.826658 3.290467 2.805537 3.037535 3.609902 10 H 3.311127 3.596698 3.071820 3.851429 4.470697 11 H 2.760862 3.002845 3.121440 2.817140 3.078525 12 C 3.066773 3.862777 2.883634 2.943057 3.678828 13 H 3.674316 4.515833 3.184775 3.713370 4.577126 14 C 3.264948 4.169597 3.382551 2.519410 3.071500 15 H 4.212695 5.176341 4.188389 3.447200 4.003103 16 H 3.658996 4.391613 4.029385 2.763927 2.939662 6 7 8 9 10 6 C 0.000000 7 H 1.084150 0.000000 8 H 1.083613 1.753895 0.000000 9 C 3.251279 4.205140 3.635818 0.000000 10 H 4.163900 5.174357 4.375022 1.074110 0.000000 11 H 3.353333 4.171053 3.987840 1.071221 1.819833 12 C 2.525058 3.451773 2.770216 1.317039 2.093957 13 H 3.103336 4.026927 2.984264 2.073050 2.418777 14 C 1.573601 2.179113 2.177393 2.488378 3.473597 15 H 2.179223 2.483408 2.482103 3.340905 4.228528 16 H 2.175899 2.479098 3.056568 2.709558 3.767467 11 12 13 14 15 11 H 0.000000 12 C 2.092419 0.000000 13 H 3.040451 1.075911 0.000000 14 C 2.739998 1.506899 2.208336 0.000000 15 H 3.728274 2.146213 2.419849 1.084075 0.000000 16 H 2.581524 2.144209 3.035846 1.083737 1.752954 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): 4.6311848 3.4954674 2.2686668 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 227.9216177810 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000063 0.000076 0.000034 Rot= 1.000000 0.000004 0.000049 0.000009 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) = -231.679391097 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.53D-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= 2.04D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 2.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010889402 0.000613726 -0.000694945 2 1 -0.001528121 0.000383230 -0.000160365 3 1 -0.000811726 -0.000216241 0.000025597 4 6 -0.002943173 0.000593337 -0.000402320 5 1 -0.000352822 0.000293182 -0.000108239 6 6 0.001057113 -0.001373933 -0.000821279 7 1 0.000078756 -0.000040907 -0.000262721 8 1 0.000211914 -0.000245874 -0.000075322 9 6 0.011208488 0.000925976 0.001022150 10 1 0.001417091 0.000323723 0.000165821 11 1 0.000990353 -0.000105879 0.000093622 12 6 0.002345899 0.000534218 -0.000404518 13 1 0.000075433 0.000249541 -0.000074747 14 6 -0.000661030 -0.001550130 0.001237995 15 1 -0.000046218 -0.000033173 0.000349285 16 1 -0.000152554 -0.000350795 0.000109986 ------------------------------------------------------------------- Cartesian Forces: Max 0.011208488 RMS 0.002403445 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 = 0.000000219 at pt 68 Maximum DWI gradient std dev = 0.003584688 at pt 71 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 = 0.23361 NET REACTION COORDINATE UP TO THIS POINT = 6.46394 # 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 -1.413580 -1.183373 -0.304060 2 1 0 -1.832345 -2.069654 0.134862 3 1 0 -0.970939 -1.300430 -1.273332 4 6 0 -1.437651 -0.020161 0.311876 5 1 0 -1.876225 0.059838 1.291220 6 6 0 -0.750404 1.209065 -0.221036 7 1 0 -1.222857 2.109448 0.155384 8 1 0 -0.800006 1.232790 -1.303308 9 6 0 1.389970 -1.195401 0.300970 10 1 0 1.820581 -2.079394 -0.131161 11 1 0 0.909527 -1.321100 1.250388 12 6 0 1.451358 -0.025416 -0.300288 13 1 0 1.934779 0.057862 -1.257911 14 6 0 0.759969 1.211268 0.213701 15 1 0 1.233656 2.105392 -0.175630 16 1 0 0.807862 1.253099 1.295611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074016 0.000000 3 H 1.071971 1.821191 0.000000 4 C 1.316442 2.094646 2.090405 0.000000 5 H 2.074737 2.423598 3.040855 1.076040 0.000000 6 C 2.484040 3.470916 2.730114 1.505755 2.207966 7 H 3.330186 4.223363 3.705665 2.146127 2.432676 8 H 2.685668 3.747025 2.539157 2.141330 3.043951 9 C 2.868117 3.342936 2.839603 3.062148 3.636516 10 H 3.360438 3.662613 3.115112 3.879794 4.501761 11 H 2.798589 3.053293 3.147338 2.842973 3.109513 12 C 3.090105 3.892425 2.905167 2.953159 3.689576 13 H 3.696216 4.545038 3.207552 3.720700 4.584957 14 C 3.275164 4.182196 3.393513 2.521029 3.071865 15 H 4.223782 5.189199 4.202953 3.448409 4.000912 16 H 3.664716 4.399855 4.035357 2.762472 2.937381 6 7 8 9 10 6 C 0.000000 7 H 1.084248 0.000000 8 H 1.083667 1.753601 0.000000 9 C 3.261158 4.215458 3.642226 0.000000 10 H 4.175166 5.185655 4.383146 1.074061 0.000000 11 H 3.364847 4.185063 3.995775 1.071456 1.820359 12 C 2.525467 3.452059 2.767268 1.316869 2.093742 13 H 3.100095 4.022073 2.976838 2.073065 2.418775 14 C 1.571696 2.177550 2.176074 2.489292 3.474519 15 H 2.177604 2.478718 2.483722 3.338685 4.225979 16 H 2.174937 2.481384 3.056146 2.706162 3.763879 11 12 13 14 15 11 H 0.000000 12 C 2.092121 0.000000 13 H 3.040434 1.075953 0.000000 14 C 2.740433 1.507180 2.208205 0.000000 15 H 3.725511 2.145526 2.419770 1.084166 0.000000 16 H 2.576602 2.143731 3.036282 1.083777 1.752785 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): 4.6433684 3.4458293 2.2514452 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 227.5351354908 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000057 0.000073 0.000034 Rot= 1.000000 0.000003 0.000040 0.000008 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=4724097. 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) = -231.680602428 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=4700411. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 2.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009857966 0.000637674 -0.000512950 2 1 -0.001340319 0.000351581 -0.000114023 3 1 -0.000775056 -0.000186857 0.000015521 4 6 -0.002806300 0.000596341 -0.000387839 5 1 -0.000296428 0.000272776 -0.000085450 6 6 0.000883374 -0.001348958 -0.000914860 7 1 0.000073261 -0.000037011 -0.000271836 8 1 0.000202633 -0.000247910 -0.000081045 9 6 0.010136902 0.000884281 0.000782474 10 1 0.001252040 0.000297240 0.000116907 11 1 0.000926992 -0.000093281 0.000085407 12 6 0.002317449 0.000527420 -0.000279050 13 1 0.000068576 0.000233039 -0.000064884 14 6 -0.000579543 -0.001514567 0.001255126 15 1 -0.000046198 -0.000032672 0.000347847 16 1 -0.000159414 -0.000339096 0.000108655 ------------------------------------------------------------------- Cartesian Forces: Max 0.010136902 RMS 0.002186908 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003519896 at pt 71 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 = 0.23361 NET REACTION COORDINATE UP TO THIS POINT = 6.69755 # 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 -1.434070 -1.181968 -0.305091 2 1 0 -1.865771 -2.062351 0.133078 3 1 0 -0.990334 -1.304884 -1.273303 4 6 0 -1.443561 -0.018744 0.311088 5 1 0 -1.883372 0.066640 1.289464 6 6 0 -0.748592 1.206149 -0.223122 7 1 0 -1.221101 2.108708 0.148253 8 1 0 -0.794824 1.226319 -1.305666 9 6 0 1.411049 -1.193598 0.302546 10 1 0 1.851698 -2.072851 -0.129020 11 1 0 0.932570 -1.323422 1.252656 12 6 0 1.456305 -0.024131 -0.300844 13 1 0 1.936514 0.063774 -1.259717 14 6 0 0.758733 1.207995 0.216450 15 1 0 1.232576 2.104806 -0.166711 16 1 0 0.803654 1.244426 1.298722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073980 0.000000 3 H 1.072121 1.821552 0.000000 4 C 1.316380 2.094345 2.090422 0.000000 5 H 2.074488 2.422838 3.040784 1.076078 0.000000 6 C 2.485900 3.472471 2.732509 1.506229 2.207742 7 H 3.328577 4.220611 3.704954 2.145240 2.431256 8 H 2.685075 3.745965 2.538949 2.141245 3.043762 9 C 2.909306 3.394259 2.874426 3.086933 3.662707 10 H 3.408951 3.726712 3.158529 3.907913 4.532138 11 H 2.836824 3.103253 3.174645 2.869622 3.140567 12 C 3.113659 3.921583 2.927806 2.963733 3.700103 13 H 3.718067 4.573582 3.231076 3.728155 4.592370 14 C 3.285165 4.194059 3.404873 2.522685 3.071607 15 H 4.234742 5.201425 4.218041 3.449560 3.997962 16 H 3.669742 4.406736 4.041372 2.760614 2.933833 6 7 8 9 10 6 C 0.000000 7 H 1.084342 0.000000 8 H 1.083718 1.753341 0.000000 9 C 3.270957 4.225783 3.648043 0.000000 10 H 4.185953 5.196577 4.390114 1.074015 0.000000 11 H 3.376826 4.199704 4.003758 1.071683 1.820843 12 C 2.526104 3.452418 2.764213 1.316731 2.093589 13 H 3.096666 4.016798 2.968809 2.073105 2.418850 14 C 1.570113 2.176161 2.175020 2.490095 3.475323 15 H 2.176188 2.473813 2.485822 3.336394 4.223453 16 H 2.174153 2.483987 3.055862 2.702824 3.760475 11 12 13 14 15 11 H 0.000000 12 C 2.091845 0.000000 13 H 3.040433 1.075995 0.000000 14 C 2.740804 1.507426 2.208048 0.000000 15 H 3.722546 2.144859 2.419918 1.084256 0.000000 16 H 2.571494 2.143316 3.036926 1.083816 1.752632 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): 4.6565171 3.3967547 2.2343456 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 227.1535125453 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000049 0.000068 0.000033 Rot= 1.000000 0.000003 0.000032 0.000007 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=4724068. 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) = -231.681702998 A.U. after 10 cycles NFock= 10 Conv=0.47D-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=4700371. 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 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 2.83D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008917445 0.000652704 -0.000364173 2 1 -0.001177301 0.000322623 -0.000075789 3 1 -0.000735634 -0.000161109 0.000008009 4 6 -0.002618046 0.000590415 -0.000370688 5 1 -0.000244070 0.000253241 -0.000066469 6 6 0.000760760 -0.001310580 -0.000988730 7 1 0.000067973 -0.000034473 -0.000279772 8 1 0.000196395 -0.000249114 -0.000084585 9 6 0.009167167 0.000837303 0.000584823 10 1 0.001109699 0.000274294 0.000076636 11 1 0.000864909 -0.000084390 0.000076299 12 6 0.002212323 0.000513225 -0.000175118 13 1 0.000057025 0.000217600 -0.000055847 14 6 -0.000532733 -0.001462082 0.001264683 15 1 -0.000045939 -0.000033142 0.000344563 16 1 -0.000165082 -0.000326516 0.000106157 ------------------------------------------------------------------- Cartesian Forces: Max 0.009167167 RMS 0.001988301 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003526039 at pt 71 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 = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 6.93117 # 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 -1.454464 -1.180412 -0.305901 2 1 0 -1.898125 -2.054916 0.132007 3 1 0 -1.010559 -1.309123 -1.273447 4 6 0 -1.449574 -0.017207 0.310268 5 1 0 -1.889785 0.073593 1.288020 6 6 0 -0.746850 1.203043 -0.225572 7 1 0 -1.219344 2.107995 0.140225 8 1 0 -0.789274 1.219188 -1.308387 9 6 0 1.432031 -1.191737 0.303845 10 1 0 1.882105 -2.066178 -0.127664 11 1 0 0.956190 -1.325781 1.254937 12 6 0 1.461433 -0.022760 -0.301229 13 1 0 1.938057 0.069861 -1.261494 14 6 0 0.757460 1.204531 0.219488 15 1 0 1.231431 2.104189 -0.157034 16 1 0 0.798875 1.235258 1.302113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073944 0.000000 3 H 1.072270 1.821889 0.000000 4 C 1.316333 2.094094 2.090439 0.000000 5 H 2.074276 2.422186 3.040733 1.076118 0.000000 6 C 2.487575 3.473844 2.734696 1.506638 2.207469 7 H 3.326850 4.217895 3.703884 2.144390 2.430169 8 H 2.684313 3.744869 2.538217 2.141195 3.043821 9 C 2.950215 3.444495 2.909961 3.111785 3.688377 10 H 3.456738 3.789155 3.202102 3.935752 4.561790 11 H 2.875518 3.152734 3.203297 2.896976 3.171580 12 C 3.137298 3.950188 2.951387 2.974546 3.710211 13 H 3.739724 4.601392 3.255161 3.735513 4.599175 14 C 3.294934 4.205208 3.416607 2.524259 3.070617 15 H 4.245562 5.213043 4.233627 3.450577 3.994182 16 H 3.674059 4.412279 4.047399 2.758251 2.928918 6 7 8 9 10 6 C 0.000000 7 H 1.084433 0.000000 8 H 1.083766 1.753115 0.000000 9 C 3.280666 4.236129 3.653224 0.000000 10 H 4.196283 5.207155 4.395907 1.073971 0.000000 11 H 3.389278 4.215015 4.011751 1.071900 1.821288 12 C 2.526823 3.452762 2.760885 1.316618 2.093476 13 H 3.092889 4.010983 2.959981 2.073155 2.418958 14 C 1.568766 2.174921 2.174167 2.490835 3.476043 15 H 2.174938 2.468740 2.488391 3.334032 4.220923 16 H 2.173505 2.486938 3.055681 2.699580 3.757277 11 12 13 14 15 11 H 0.000000 12 C 2.091599 0.000000 13 H 3.040444 1.076038 0.000000 14 C 2.741191 1.507637 2.207848 0.000000 15 H 3.719424 2.144203 2.420257 1.084344 0.000000 16 H 2.566300 2.142965 3.037757 1.083853 1.752500 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): 4.6705583 3.3485034 2.2174658 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 226.7795839193 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000042 0.000060 0.000031 Rot= 1.000000 0.000002 0.000024 0.000006 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=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) = -231.682703039 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 3.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-12 2.89D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008061821 0.000659731 -0.000243870 2 1 -0.001035224 0.000296097 -0.000044294 3 1 -0.000695532 -0.000138476 0.000002276 4 6 -0.002401637 0.000576248 -0.000353480 5 1 -0.000195774 0.000234202 -0.000050676 6 6 0.000670117 -0.001260822 -0.001044614 7 1 0.000062791 -0.000033052 -0.000285670 8 1 0.000191407 -0.000248769 -0.000086012 9 6 0.008289906 0.000788566 0.000423481 10 1 0.000985588 0.000254029 0.000043528 11 1 0.000805664 -0.000077633 0.000067213 12 6 0.002061321 0.000492245 -0.000088551 13 1 0.000042340 0.000202585 -0.000047783 14 6 -0.000504792 -0.001397429 0.001266350 15 1 -0.000045230 -0.000034265 0.000339598 16 1 -0.000169123 -0.000313256 0.000102503 ------------------------------------------------------------------- Cartesian Forces: Max 0.008289906 RMS 0.001806398 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.003611594 at pt 36 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 = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 7.16479 # 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 -1.474751 -1.178708 -0.306505 2 1 0 -1.929471 -2.047356 0.131630 3 1 0 -1.031572 -1.313148 -1.273768 4 6 0 -1.455601 -0.015562 0.309416 5 1 0 -1.895381 0.080669 1.286888 6 6 0 -0.745143 1.199765 -0.228388 7 1 0 -1.217602 2.107298 0.131269 8 1 0 -0.783313 1.211389 -1.311465 9 6 0 1.452913 -1.189824 0.304885 10 1 0 1.911867 -2.059363 -0.127072 11 1 0 0.980365 -1.328210 1.257229 12 6 0 1.466639 -0.021315 -0.301444 13 1 0 1.939279 0.076104 -1.263251 14 6 0 0.756117 1.200898 0.222820 15 1 0 1.230234 2.103524 -0.146593 16 1 0 0.793510 1.225604 1.305782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073909 0.000000 3 H 1.072417 1.822204 0.000000 4 C 1.316296 2.093883 2.090455 0.000000 5 H 2.074094 2.421626 3.040699 1.076159 0.000000 6 C 2.489089 3.475059 2.736711 1.506985 2.207144 7 H 3.324997 4.215199 3.702457 2.143575 2.429416 8 H 2.683392 3.743744 2.536994 2.141177 3.044120 9 C 2.990842 3.493694 2.946187 3.136617 3.713430 10 H 3.503845 3.850058 3.245856 3.963267 4.590660 11 H 2.914654 3.201763 3.233274 2.924948 3.202458 12 C 3.160911 3.978185 2.975786 2.985409 3.719728 13 H 3.761052 4.628390 3.279647 3.742579 4.605198 14 C 3.304463 4.215667 3.428707 2.525662 3.068810 15 H 4.256238 5.224073 4.249699 3.451402 3.989521 16 H 3.677662 4.416506 4.053426 2.755311 2.922562 6 7 8 9 10 6 C 0.000000 7 H 1.084522 0.000000 8 H 1.083812 1.752924 0.000000 9 C 3.290283 4.246505 3.657748 0.000000 10 H 4.206171 5.217411 4.400523 1.073929 0.000000 11 H 3.402219 4.231023 4.019740 1.072106 1.821694 12 C 2.527519 3.453025 2.757170 1.316524 2.093388 13 H 3.088637 4.004539 2.950204 2.073204 2.419064 14 C 1.567600 2.173823 2.173473 2.491548 3.476706 15 H 2.173841 2.463559 2.491426 3.331600 4.218369 16 H 2.172971 2.490269 3.055578 2.696461 3.754305 11 12 13 14 15 11 H 0.000000 12 C 2.091387 0.000000 13 H 3.040466 1.076082 0.000000 14 C 2.741655 1.507813 2.207588 0.000000 15 H 3.716174 2.143551 2.420766 1.084430 0.000000 16 H 2.561101 2.142682 3.038762 1.083889 1.752388 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): 4.6854215 3.3012550 2.2008758 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 226.4152494492 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000034 0.000049 0.000028 Rot= 1.000000 0.000002 0.000017 0.000004 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=4724038. 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) = -231.683611794 A.U. after 10 cycles NFock= 10 Conv=0.42D-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=4700329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 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= 1.92D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-05 9.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.92D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.29D-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 -0.007284657 0.000659920 -0.000148172 2 1 -0.000911029 0.000271766 -0.000018600 3 1 -0.000655820 -0.000118453 -0.000002058 4 6 -0.002174111 0.000554762 -0.000337517 5 1 -0.000151859 0.000215490 -0.000037723 6 6 0.000600353 -0.001202522 -0.001082440 7 1 0.000057941 -0.000032585 -0.000288789 8 1 0.000186539 -0.000246419 -0.000085337 9 6 0.007495889 0.000741020 0.000293703 10 1 0.000876412 0.000235832 0.000016648 11 1 0.000749817 -0.000071781 0.000058554 12 6 0.001886508 0.000465560 -0.000016864 13 1 0.000026081 0.000187667 -0.000040631 14 6 -0.000486597 -0.001325003 0.001258733 15 1 -0.000044229 -0.000035838 0.000332857 16 1 -0.000171236 -0.000299415 0.000097636 ------------------------------------------------------------------- Cartesian Forces: Max 0.007495889 RMS 0.001640068 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 = 0.000000164 at pt 68 Maximum DWI gradient std dev = 0.003790769 at pt 36 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 = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 7.39841 # 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 -1.494922 -1.176859 -0.306921 2 1 0 -1.959860 -2.039678 0.131924 3 1 0 -1.053341 -1.316957 -1.274271 4 6 0 -1.461569 -0.013820 0.308529 5 1 0 -1.900096 0.087836 1.286062 6 6 0 -0.743445 1.196331 -0.231567 7 1 0 -1.215885 2.106602 0.121390 8 1 0 -0.776924 1.202932 -1.314885 9 6 0 1.473694 -1.187861 0.305690 10 1 0 1.941030 -2.052401 -0.127219 11 1 0 1.005079 -1.330716 1.259535 12 6 0 1.471840 -0.019807 -0.301495 13 1 0 1.940074 0.082475 -1.265002 14 6 0 0.754684 1.197113 0.226446 15 1 0 1.228993 2.102801 -0.135397 16 1 0 0.787560 1.215477 1.309716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073876 0.000000 3 H 1.072561 1.822495 0.000000 4 C 1.316264 2.093701 2.090472 0.000000 5 H 2.073937 2.421141 3.040681 1.076202 0.000000 6 C 2.490467 3.476139 2.738591 1.507273 2.206762 7 H 3.323014 4.212510 3.700681 2.142794 2.428995 8 H 2.682334 3.742608 2.535329 2.141190 3.044647 9 C 3.031187 3.541903 2.983093 3.161353 3.737780 10 H 3.550300 3.909509 3.289812 3.990410 4.618682 11 H 2.954228 3.250384 3.264576 2.953469 3.233116 12 C 3.184411 4.005533 3.000905 2.996173 3.728522 13 H 3.781935 4.654505 3.304395 3.749193 4.610299 14 C 3.313752 4.225458 3.441170 2.526831 3.066127 15 H 4.266767 5.234536 4.266242 3.451996 3.983946 16 H 3.680558 4.419451 4.059449 2.751750 2.914727 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.083855 1.752767 0.000000 9 C 3.299807 4.256911 3.661617 0.000000 10 H 4.215632 5.227353 4.403977 1.073890 0.000000 11 H 3.415653 4.247730 4.027722 1.072300 1.822064 12 C 2.528116 3.453160 2.752996 1.316445 2.093311 13 H 3.083818 3.997405 2.939386 2.073243 2.419142 14 C 1.566578 2.172866 2.172914 2.492260 3.477332 15 H 2.172889 2.458330 2.494927 3.329098 4.215775 16 H 2.172532 2.493996 3.055535 2.693489 3.751573 11 12 13 14 15 11 H 0.000000 12 C 2.091210 0.000000 13 H 3.040495 1.076127 0.000000 14 C 2.742242 1.507955 2.207257 0.000000 15 H 3.712816 2.142901 2.421437 1.084513 0.000000 16 H 2.555959 2.142467 3.039926 1.083924 1.752300 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): 4.7010477 3.2551270 2.1846254 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 226.0617736469 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000026 0.000038 0.000025 Rot= 1.000000 0.000001 0.000009 0.000003 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) = -231.684437603 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 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= 1.88D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 2.95D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.29D-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 -0.006579464 0.000654450 -0.000073938 2 1 -0.000802327 0.000249454 0.000001895 3 1 -0.000616897 -0.000100619 -0.000005162 4 6 -0.001947655 0.000526867 -0.000323071 5 1 -0.000112756 0.000197051 -0.000027423 6 6 0.000544560 -0.001138469 -0.001101588 7 1 0.000053649 -0.000032936 -0.000288596 8 1 0.000181054 -0.000241833 -0.000082601 9 6 0.006776469 0.000696787 0.000191491 10 1 0.000779803 0.000219268 -0.000004608 11 1 0.000697315 -0.000065998 0.000050467 12 6 0.001703357 0.000434278 0.000041413 13 1 0.000009661 0.000172696 -0.000034209 14 6 -0.000472434 -0.001248262 0.001240271 15 1 -0.000043150 -0.000037728 0.000324140 16 1 -0.000171187 -0.000285007 0.000091520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776469 RMS 0.001488152 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 = 0.000000149 at pt 68 Maximum DWI gradient std dev = 0.004077958 at pt 72 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 = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 7.63203 # 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 -1.514973 -1.174866 -0.307169 2 1 0 -1.989350 -2.031888 0.132854 3 1 0 -1.075833 -1.320544 -1.274960 4 6 0 -1.467425 -0.011996 0.307603 5 1 0 -1.903894 0.095053 1.285529 6 6 0 -0.741738 1.192757 -0.235091 7 1 0 -1.214195 2.105890 0.110626 8 1 0 -0.770113 1.193848 -1.318615 9 6 0 1.494372 -1.185846 0.306284 10 1 0 1.969626 -2.045289 -0.128059 11 1 0 1.030319 -1.333283 1.261867 12 6 0 1.476976 -0.018249 -0.301386 13 1 0 1.940360 0.088938 -1.266755 14 6 0 0.753150 1.193193 0.230354 15 1 0 1.227715 2.102003 -0.123478 16 1 0 0.781048 1.204898 1.313889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073844 0.000000 3 H 1.072700 1.822763 0.000000 4 C 1.316234 2.093539 2.090490 0.000000 5 H 2.073799 2.420711 3.040676 1.076246 0.000000 6 C 2.491732 3.477105 2.740371 1.507504 2.206320 7 H 3.320901 4.209818 3.698573 2.142048 2.428899 8 H 2.681165 3.741480 2.533286 2.141235 3.045386 9 C 3.071254 3.589176 3.020667 3.185932 3.761361 10 H 3.596129 3.967587 3.333985 4.017138 4.645800 11 H 2.994241 3.298654 3.297200 2.982472 3.263481 12 C 3.207733 4.032210 3.026657 3.006726 3.736498 13 H 3.802280 4.679683 3.329283 3.755235 4.614378 14 C 3.322802 4.234614 3.453987 2.527726 3.062546 15 H 4.277143 5.244452 4.283232 3.452333 3.977452 16 H 3.682774 4.421169 4.065465 2.747558 2.905422 6 7 8 9 10 6 C 0.000000 7 H 1.084688 0.000000 8 H 1.083895 1.752643 0.000000 9 C 3.309233 4.267334 3.664851 0.000000 10 H 4.224677 5.236981 4.406314 1.073854 0.000000 11 H 3.429569 4.265103 4.035694 1.072484 1.822401 12 C 2.528561 3.453132 2.748334 1.316377 2.093236 13 H 3.078376 3.989548 2.927487 2.073266 2.419175 14 C 1.565672 2.172049 2.172472 2.492990 3.477936 15 H 2.172080 2.453109 2.498883 3.326523 4.213132 16 H 2.172180 2.498124 3.055535 2.690680 3.749086 11 12 13 14 15 11 H 0.000000 12 C 2.091070 0.000000 13 H 3.040529 1.076175 0.000000 14 C 2.742976 1.508066 2.206849 0.000000 15 H 3.709358 2.142254 2.422267 1.084595 0.000000 16 H 2.550922 2.142316 3.041233 1.083957 1.752236 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): 4.7173936 3.2101843 2.1687457 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 225.7199176460 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000019 0.000026 0.000021 Rot= 1.000000 0.000001 0.000002 0.000002 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) = -231.685187945 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.96D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005939877 0.000644415 -0.000018597 2 1 -0.000707107 0.000229022 0.000017623 3 1 -0.000578881 -0.000084610 -0.000007152 4 6 -0.001730748 0.000493374 -0.000309790 5 1 -0.000078772 0.000178878 -0.000019596 6 6 0.000498050 -0.001071045 -0.001101568 7 1 0.000050058 -0.000033936 -0.000284762 8 1 0.000174493 -0.000234937 -0.000077934 9 6 0.006123764 0.000657075 0.000113443 10 1 0.000693975 0.000204061 -0.000020695 11 1 0.000647848 -0.000059776 0.000042959 12 6 0.001522481 0.000399318 0.000087343 13 1 -0.000005771 0.000157632 -0.000028349 14 6 -0.000458562 -0.001169695 0.001209676 15 1 -0.000042150 -0.000039795 0.000313213 16 1 -0.000168801 -0.000269980 0.000084184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123764 RMS 0.001349442 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 = 0.000000134 at pt 68 Maximum DWI gradient std dev = 0.004490619 at pt 72 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 = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 7.86565 # 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 -1.534904 -1.172733 -0.307275 2 1 0 -2.018005 -2.023991 0.134367 3 1 0 -1.099011 -1.323899 -1.275841 4 6 0 -1.473130 -0.010110 0.306635 5 1 0 -1.906770 0.102273 1.285271 6 6 0 -0.740010 1.189057 -0.238931 7 1 0 -1.212525 2.105144 0.099048 8 1 0 -0.762908 1.184188 -1.322612 9 6 0 1.514945 -1.183769 0.306698 10 1 0 1.997687 -2.038026 -0.129531 11 1 0 1.056064 -1.335876 1.264237 12 6 0 1.482003 -0.016657 -0.301128 13 1 0 1.940089 0.095445 -1.268520 14 6 0 0.751512 1.189149 0.234521 15 1 0 1.226398 2.101119 -0.110893 16 1 0 0.774017 1.193902 1.318265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073813 0.000000 3 H 1.072834 1.823010 0.000000 4 C 1.316204 2.093390 2.090511 0.000000 5 H 2.073675 2.420321 3.040680 1.076291 0.000000 6 C 2.492906 3.477974 2.742081 1.507683 2.205815 7 H 3.318660 4.207114 3.696152 2.141333 2.429114 8 H 2.679919 3.740384 2.530939 2.141310 3.046312 9 C 3.111055 3.635575 3.058894 3.210307 3.784131 10 H 3.641363 4.024378 3.378394 4.043421 4.671973 11 H 3.034696 3.346641 3.331139 3.011889 3.293493 12 C 3.230833 4.058214 3.052963 3.016990 3.743607 13 H 3.822021 4.703893 3.354210 3.760628 4.617383 14 C 3.331625 4.243174 3.467137 2.528330 3.058077 15 H 4.287360 5.253840 4.300625 3.452400 3.970063 16 H 3.684353 4.421746 4.071479 2.742756 2.894712 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.083933 1.752551 0.000000 9 C 3.318559 4.277752 3.667490 0.000000 10 H 4.233322 5.246291 4.407606 1.073820 0.000000 11 H 3.443934 4.283080 4.043658 1.072656 1.822706 12 C 2.528825 3.452921 2.743189 1.316316 2.093157 13 H 3.072291 3.980968 2.914529 2.073270 2.419155 14 C 1.564862 2.171368 2.172131 2.493748 3.478526 15 H 2.171408 2.447945 2.503270 3.323872 4.210433 16 H 2.171903 2.502638 3.055563 2.688040 3.746844 11 12 13 14 15 11 H 0.000000 12 C 2.090964 0.000000 13 H 3.040566 1.076224 0.000000 14 C 2.743870 1.508146 2.206363 0.000000 15 H 3.705797 2.141611 2.423259 1.084673 0.000000 16 H 2.546026 2.142226 3.042662 1.083988 1.752194 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): 4.7344335 3.1664440 2.1532503 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 225.3899858852 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000013 0.000013 0.000018 Rot= 1.000000 0.000001 -0.000006 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723924. 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) = -231.685869449 A.U. after 9 cycles NFock= 9 Conv=0.63D-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=4700181. 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 3.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 9.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 2.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.005359688 0.000630744 0.000020040 2 1 -0.000623735 0.000210356 0.000028908 3 1 -0.000541632 -0.000070142 -0.000008117 4 6 -0.001528872 0.000455059 -0.000296996 5 1 -0.000050142 0.000161015 -0.000014028 6 6 0.000457552 -0.001002068 -0.001082339 7 1 0.000047170 -0.000035407 -0.000277150 8 1 0.000166556 -0.000225790 -0.000071571 9 6 0.005530626 0.000622274 0.000056508 10 1 0.000617569 0.000189981 -0.000032031 11 1 0.000600952 -0.000052895 0.000036035 12 6 0.001350856 0.000361463 0.000121880 13 1 -0.000019340 0.000142483 -0.000022890 14 6 -0.000442574 -0.001090907 0.001166103 15 1 -0.000041302 -0.000041918 0.000299882 16 1 -0.000163996 -0.000254249 0.000075765 ------------------------------------------------------------------- Cartesian Forces: Max 0.005530626 RMS 0.001222679 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 = 0.000000121 at pt 68 Maximum DWI gradient std dev = 0.005034691 at pt 72 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 = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 8.09927 # 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 -1.554722 -1.170459 -0.307269 2 1 0 -2.045902 -2.015989 0.136390 3 1 0 -1.122831 -1.327005 -1.276914 4 6 0 -1.478665 -0.008182 0.305624 5 1 0 -1.908752 0.109446 1.285262 6 6 0 -0.738255 1.185242 -0.243045 7 1 0 -1.210862 2.104342 0.086765 8 1 0 -0.755358 1.174018 -1.326821 9 6 0 1.535419 -1.181617 0.306967 10 1 0 2.025249 -2.030611 -0.131553 11 1 0 1.082288 -1.338447 1.266660 12 6 0 1.486897 -0.015047 -0.300733 13 1 0 1.939244 0.101944 -1.270301 14 6 0 0.749775 1.184993 0.238911 15 1 0 1.225037 2.100132 -0.097730 16 1 0 0.766534 1.182533 1.322797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073784 0.000000 3 H 1.072963 1.823236 0.000000 4 C 1.316173 2.093248 2.090536 0.000000 5 H 2.073559 2.419956 3.040693 1.076337 0.000000 6 C 2.494007 3.478763 2.743751 1.507815 2.205250 7 H 3.316297 4.204388 3.693442 2.140648 2.429621 8 H 2.678627 3.739336 2.528368 2.141413 3.047394 9 C 3.150616 3.681186 3.097758 3.234448 3.806077 10 H 3.686046 4.079985 3.423057 4.069245 4.697188 11 H 3.075597 3.394429 3.366370 3.041657 3.323110 12 C 3.253685 4.083567 3.079747 3.026925 3.749842 13 H 3.841125 4.727136 3.379089 3.765338 4.619312 14 C 3.340235 4.251189 3.480591 2.528648 3.052773 15 H 4.297410 5.262728 4.318360 3.452200 3.961835 16 H 3.685364 4.421300 4.077496 2.737400 2.882721 6 7 8 9 10 6 C 0.000000 7 H 1.084839 0.000000 8 H 1.083969 1.752487 0.000000 9 C 3.327781 4.288132 3.669597 0.000000 10 H 4.241591 5.255275 4.407958 1.073789 0.000000 11 H 3.458698 4.301568 4.051613 1.072816 1.822983 12 C 2.528898 3.452516 2.737598 1.316260 2.093070 13 H 3.065582 3.971699 2.900590 2.073253 2.419078 14 C 1.564134 2.170817 2.171880 2.494537 3.479107 15 H 2.170865 2.442879 2.508050 3.321144 4.207674 16 H 2.171694 2.507509 3.055601 2.685572 3.744835 11 12 13 14 15 11 H 0.000000 12 C 2.090889 0.000000 13 H 3.040604 1.076275 0.000000 14 C 2.744919 1.508198 2.205800 0.000000 15 H 3.702129 2.140973 2.424411 1.084749 0.000000 16 H 2.541297 2.142188 3.044188 1.084018 1.752173 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): 4.7521591 3.1238799 2.1381348 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 225.0718390617 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000008 0.000002 0.000016 Rot= 1.000000 0.000000 -0.000014 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) = -231.686487923 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=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 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= 1.75D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 4.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 2.96D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004832879 0.000614242 0.000043929 2 1 -0.000550695 0.000193317 0.000036104 3 1 -0.000505027 -0.000056973 -0.000008227 4 6 -0.001345247 0.000412696 -0.000283960 5 1 -0.000026849 0.000143504 -0.000010423 6 6 0.000420587 -0.000932860 -0.001044559 7 1 0.000044899 -0.000037121 -0.000265806 8 1 0.000157114 -0.000214529 -0.000063851 9 6 0.004990584 0.000592139 0.000017946 10 1 0.000549433 0.000176853 -0.000039074 11 1 0.000556217 -0.000045324 0.000029697 12 6 0.001192732 0.000321325 0.000146068 13 1 -0.000030488 0.000127299 -0.000017761 14 6 -0.000422994 -0.001012898 0.001109390 15 1 -0.000040592 -0.000043936 0.000284031 16 1 -0.000156794 -0.000237734 0.000066496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004990584 RMS 0.001106602 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 = 0.000000109 at pt 68 Maximum DWI gradient std dev = 0.005711176 at pt 72 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 = 0.23363 NET REACTION COORDINATE UP TO THIS POINT = 8.33290 # 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 -1.574441 -1.168043 -0.307186 2 1 0 -2.073133 -2.007880 0.138834 3 1 0 -1.147243 -1.329842 -1.278182 4 6 0 -1.484023 -0.006235 0.304572 5 1 0 -1.909900 0.116515 1.285473 6 6 0 -0.736472 1.181322 -0.247378 7 1 0 -1.209189 2.103461 0.073911 8 1 0 -0.747534 1.163420 -1.331175 9 6 0 1.555802 -1.179376 0.307131 10 1 0 2.052357 -2.023045 -0.134023 11 1 0 1.108964 -1.340932 1.269154 12 6 0 1.491648 -0.013438 -0.300219 13 1 0 1.937837 0.108376 -1.272101 14 6 0 0.747951 1.180734 0.243479 15 1 0 1.223624 2.099028 -0.084103 16 1 0 0.758687 1.170850 1.327426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073757 0.000000 3 H 1.073084 1.823442 0.000000 4 C 1.316139 2.093108 2.090566 0.000000 5 H 2.073447 2.419603 3.040710 1.076385 0.000000 6 C 2.495052 3.479488 2.745403 1.507904 2.204627 7 H 3.313817 4.201635 3.690469 2.139990 2.430398 8 H 2.677321 3.738353 2.525655 2.141537 3.048598 9 C 3.189974 3.726112 3.137245 3.258343 3.827215 10 H 3.730239 4.134531 3.468007 4.094615 4.721458 11 H 3.116954 3.442119 3.402869 3.071713 3.352307 12 C 3.276288 4.108312 3.106940 3.036518 3.755241 13 H 3.859586 4.749438 3.403855 3.769372 4.620209 14 C 3.348655 4.258724 3.494310 2.528703 3.046717 15 H 4.307283 5.271148 4.336356 3.451747 3.952856 16 H 3.685901 4.419986 4.083531 2.731576 2.869624 6 7 8 9 10 6 C 0.000000 7 H 1.084909 0.000000 8 H 1.084001 1.752446 0.000000 9 C 3.336899 4.298439 3.671253 0.000000 10 H 4.249516 5.263931 4.407508 1.073761 0.000000 11 H 3.473798 4.320449 4.059566 1.072964 1.823232 12 C 2.528787 3.451920 2.731630 1.316207 2.092973 13 H 3.058301 3.961803 2.885798 2.073218 2.418944 14 C 1.563475 2.170386 2.171707 2.495354 3.479682 15 H 2.170442 2.437943 2.513168 3.318334 4.204852 16 H 2.171547 2.512687 3.055637 2.683274 3.743045 11 12 13 14 15 11 H 0.000000 12 C 2.090842 0.000000 13 H 3.040642 1.076327 0.000000 14 C 2.746113 1.508224 2.205168 0.000000 15 H 3.698348 2.140340 2.425724 1.084822 0.000000 16 H 2.536757 2.142195 3.045783 1.084045 1.752169 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): 4.7705784 3.0824265 2.1233777 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 224.7649120539 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= -0.000004 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000021 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=4723822. 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) = -231.687048407 A.U. after 9 cycles NFock= 9 Conv=0.46D-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=4700044. 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 3.31D-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= 1.71D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 8.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-12 2.95D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004353670 0.000595612 0.000054896 2 1 -0.000486602 0.000177722 0.000039627 3 1 -0.000468976 -0.000044890 -0.000007715 4 6 -0.001181151 0.000367073 -0.000270003 5 1 -0.000008641 0.000126384 -0.000008401 6 6 0.000385308 -0.000864286 -0.000989663 7 1 0.000043079 -0.000038834 -0.000250958 8 1 0.000146171 -0.000201375 -0.000055195 9 6 0.004497776 0.000566025 -0.000004785 10 1 0.000488568 0.000164505 -0.000042337 11 1 0.000513311 -0.000037152 0.000023987 12 6 0.001050189 0.000279406 0.000161023 13 1 -0.000038960 0.000112140 -0.000012954 14 6 -0.000399115 -0.000936244 0.001040100 15 1 -0.000039940 -0.000045677 0.000265680 16 1 -0.000147345 -0.000220408 0.000056697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004497776 RMS 0.000999992 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 = 0.000000098 at pt 46 Maximum DWI gradient std dev = 0.006510828 at pt 48 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 = 0.23363 NET REACTION COORDINATE UP TO THIS POINT = 8.56652 # 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 -1.594082 -1.165482 -0.307068 2 1 0 -2.099798 -1.999662 0.141589 3 1 0 -1.172199 -1.332379 -1.279650 4 6 0 -1.489213 -0.004296 0.303484 5 1 0 -1.910295 0.123422 1.285872 6 6 0 -0.734666 1.177306 -0.251866 7 1 0 -1.207487 2.102479 0.060648 8 1 0 -0.739524 1.152486 -1.335602 9 6 0 1.576110 -1.177026 0.307237 10 1 0 2.079067 -2.015328 -0.136824 11 1 0 1.136062 -1.343260 1.271743 12 6 0 1.496258 -0.011851 -0.299604 13 1 0 1.935903 0.114674 -1.273922 14 6 0 0.746059 1.176381 0.248168 15 1 0 1.222148 2.097792 -0.070155 16 1 0 0.750583 1.158928 1.332089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073731 0.000000 3 H 1.073198 1.823630 0.000000 4 C 1.316102 2.092967 2.090601 0.000000 5 H 2.073335 2.419252 3.040730 1.076433 0.000000 6 C 2.496056 3.480160 2.747051 1.507958 2.203953 7 H 3.311229 4.198848 3.687260 2.139354 2.431415 8 H 2.676028 3.737443 2.522874 2.141677 3.049886 9 C 3.229183 3.770473 3.177349 3.281999 3.847585 10 H 3.774023 4.188159 3.513290 4.119557 4.744820 11 H 3.158787 3.489829 3.440610 3.102003 3.381072 12 C 3.298654 4.132512 3.134477 3.045785 3.759871 13 H 3.877421 4.770846 3.428453 3.772768 4.620157 14 C 3.356913 4.265854 3.508250 2.528537 3.040027 15 H 4.316970 5.279137 4.354520 3.451066 3.943240 16 H 3.686078 4.417992 4.089606 2.725400 2.855640 6 7 8 9 10 6 C 0.000000 7 H 1.084975 0.000000 8 H 1.084031 1.752424 0.000000 9 C 3.345917 4.308639 3.672562 0.000000 10 H 4.257140 5.272264 4.406424 1.073734 0.000000 11 H 3.489163 4.339595 4.067532 1.073101 1.823456 12 C 2.528516 3.451146 2.725379 1.316156 2.092865 13 H 3.050529 3.951373 2.870325 2.073163 2.418759 14 C 1.562876 2.170060 2.171602 2.496197 3.480250 15 H 2.170123 2.433158 2.518554 3.315441 4.201965 16 H 2.171455 2.518112 3.055657 2.681138 3.741454 11 12 13 14 15 11 H 0.000000 12 C 2.090818 0.000000 13 H 3.040678 1.076379 0.000000 14 C 2.747435 1.508227 2.204475 0.000000 15 H 3.694447 2.139714 2.427192 1.084891 0.000000 16 H 2.532426 2.142236 3.047416 1.084071 1.752178 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): 4.7897132 3.0419875 2.1089427 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 224.4682619113 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000000 -0.000016 0.000012 Rot= 1.000000 -0.000001 -0.000028 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723767. 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) = -231.687555259 A.U. after 9 cycles NFock= 9 Conv=0.43D-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=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 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= 1.66D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-12 2.93D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.33D-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 -0.003916601 0.000575470 0.000054709 2 1 -0.000430180 0.000163355 0.000039965 3 1 -0.000433474 -0.000033707 -0.000006855 4 6 -0.001036306 0.000318989 -0.000254587 5 1 0.000004952 0.000109687 -0.000007535 6 6 0.000350423 -0.000796866 -0.000919841 7 1 0.000041499 -0.000040304 -0.000233004 8 1 0.000133855 -0.000186619 -0.000046068 9 6 0.004046899 0.000543105 -0.000014071 10 1 0.000434075 0.000152771 -0.000042385 11 1 0.000472020 -0.000028532 0.000018968 12 6 0.000923609 0.000236142 0.000167907 13 1 -0.000044777 0.000097073 -0.000008519 14 6 -0.000370857 -0.000861270 0.000959551 15 1 -0.000039216 -0.000046966 0.000245013 16 1 -0.000135921 -0.000202329 0.000046751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046899 RMS 0.000901727 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.007421299 at pt 48 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 = 0.23363 NET REACTION COORDINATE UP TO THIS POINT = 8.80015 # 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 -1.613672 -1.162768 -0.306963 2 1 0 -2.126002 -1.991333 0.144531 3 1 0 -1.197655 -1.334574 -1.281333 4 6 0 -1.494250 -0.002392 0.302368 5 1 0 -1.910026 0.130097 1.286435 6 6 0 -0.732849 1.173199 -0.256437 7 1 0 -1.205740 2.101373 0.047159 8 1 0 -0.731431 1.141319 -1.340025 9 6 0 1.596367 -1.174550 0.307336 10 1 0 2.105442 -2.007461 -0.139826 11 1 0 1.163560 -1.345351 1.274457 12 6 0 1.500739 -0.010309 -0.298909 13 1 0 1.933488 0.120763 -1.275769 14 6 0 0.744120 1.171941 0.252915 15 1 0 1.220599 2.096410 -0.056048 16 1 0 0.742345 1.146850 1.336717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073708 0.000000 3 H 1.073305 1.823800 0.000000 4 C 1.316062 2.092823 2.090643 0.000000 5 H 2.073221 2.418895 3.040751 1.076481 0.000000 6 C 2.497027 3.480792 2.748705 1.507982 2.203239 7 H 3.308539 4.196022 3.683842 2.138737 2.432643 8 H 2.674767 3.736608 2.520090 2.141827 3.051221 9 C 3.268311 3.814403 3.218080 3.305434 3.867238 10 H 3.817493 4.241019 3.558970 4.144107 4.767322 11 H 3.201132 3.537689 3.479585 3.132483 3.409402 12 C 3.320811 4.156241 3.162304 3.054760 3.763821 13 H 3.894661 4.791416 3.452839 3.775589 4.619262 14 C 3.365043 4.272663 3.522361 2.528202 3.032836 15 H 4.326464 5.286739 4.372748 3.450194 3.933124 16 H 3.686033 4.415531 4.095761 2.719006 2.841019 6 7 8 9 10 6 C 0.000000 7 H 1.085037 0.000000 8 H 1.084058 1.752414 0.000000 9 C 3.354849 4.318700 3.673648 0.000000 10 H 4.264515 5.280285 4.404900 1.073710 0.000000 11 H 3.504725 4.358870 4.075541 1.073228 1.823658 12 C 2.528124 3.450216 2.718962 1.316106 2.092747 13 H 3.042369 3.940521 2.854375 2.073091 2.418527 14 C 1.562331 2.169824 2.171555 2.497059 3.480810 15 H 2.169892 2.428538 2.524127 3.312465 4.199015 16 H 2.171412 2.523709 3.055650 2.679156 3.740039 11 12 13 14 15 11 H 0.000000 12 C 2.090815 0.000000 13 H 3.040712 1.076433 0.000000 14 C 2.748861 1.508210 2.203734 0.000000 15 H 3.690422 2.139094 2.428808 1.084958 0.000000 16 H 2.528312 2.142300 3.049058 1.084094 1.752194 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): 4.8095961 3.0024447 2.0947828 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 224.1806534513 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000002 -0.000022 0.000010 Rot= 1.000000 -0.000001 -0.000034 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688012267 A.U. after 9 cycles NFock= 9 Conv=0.41D-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= 4.28D-02 3.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 7.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-10 4.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-12 2.92D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003516650 0.000554352 0.000045135 2 1 -0.000380256 0.000149981 0.000037671 3 1 -0.000398619 -0.000023259 -0.000005922 4 6 -0.000909223 0.000269238 -0.000237368 5 1 0.000014592 0.000093434 -0.000007397 6 6 0.000315158 -0.000730884 -0.000837934 7 1 0.000039935 -0.000041311 -0.000212491 8 1 0.000120408 -0.000170610 -0.000036944 9 6 0.003633211 0.000522546 -0.000012191 10 1 0.000385131 0.000141494 -0.000039819 11 1 0.000432257 -0.000019630 0.000014702 12 6 0.000812078 0.000191931 0.000167895 13 1 -0.000048200 0.000082166 -0.000004535 14 6 -0.000338647 -0.000788162 0.000869757 15 1 -0.000038268 -0.000047641 0.000222384 16 1 -0.000122906 -0.000183645 0.000037057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633211 RMS 0.000810837 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 = 0.000000081 at pt 46 Maximum DWI gradient std dev = 0.008426852 at pt 48 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 = 0.23363 NET REACTION COORDINATE UP TO THIS POINT = 9.03379 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633244 -1.159892 -0.306927 2 1 0 -2.151848 -1.982890 0.147523 3 1 0 -1.223579 -1.336373 -1.283260 4 6 0 -1.499155 -0.000555 0.301238 5 1 0 -1.909183 0.136462 1.287147 6 6 0 -0.731036 1.169009 -0.261015 7 1 0 -1.203934 2.100125 0.033641 8 1 0 -0.723372 1.130025 -1.344368 9 6 0 1.616600 -1.171925 0.307485 10 1 0 2.131548 -1.999448 -0.142890 11 1 0 1.191442 -1.347116 1.277339 12 6 0 1.505108 -0.008840 -0.298160 13 1 0 1.930643 0.126560 -1.277653 14 6 0 0.742163 1.167422 0.257649 15 1 0 1.218971 2.094868 -0.041967 16 1 0 0.734106 1.134710 1.341239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073686 0.000000 3 H 1.073405 1.823954 0.000000 4 C 1.316020 2.092676 2.090691 0.000000 5 H 2.073101 2.418530 3.040772 1.076529 0.000000 6 C 2.497973 3.481390 2.750368 1.507983 2.202496 7 H 3.305753 4.193152 3.680235 2.138134 2.434056 8 H 2.673550 3.735843 2.517352 2.141978 3.052571 9 C 3.307437 3.858038 3.259468 3.328675 3.886227 10 H 3.860754 4.293262 3.605134 4.168312 4.789011 11 H 3.244041 3.585845 3.519817 3.163117 3.437292 12 C 3.342791 4.179573 3.190376 3.063485 3.767186 13 H 3.911338 4.811200 3.476971 3.777906 4.617637 14 C 3.373084 4.279240 3.536599 2.527761 3.025291 15 H 4.335758 5.294000 4.390931 3.449173 3.922658 16 H 3.685919 4.412836 4.102046 2.712541 2.826022 6 7 8 9 10 6 C 0.000000 7 H 1.085095 0.000000 8 H 1.084082 1.752410 0.000000 9 C 3.363712 4.328592 3.674652 0.000000 10 H 4.271704 5.288015 4.403149 1.073687 0.000000 11 H 3.520417 4.378137 4.083637 1.073344 1.823838 12 C 2.527656 3.449164 2.712506 1.316056 2.092620 13 H 3.033940 3.929380 2.838167 2.073005 2.418256 14 C 1.561835 2.169656 2.171555 2.497933 3.481363 15 H 2.169729 2.424090 2.529796 3.309404 4.195999 16 H 2.171413 2.529394 3.055610 2.677314 3.738774 11 12 13 14 15 11 H 0.000000 12 C 2.090829 0.000000 13 H 3.040744 1.076485 0.000000 14 C 2.750368 1.508178 2.202960 0.000000 15 H 3.686269 2.138480 2.430563 1.085021 0.000000 16 H 2.524421 2.142377 3.050683 1.084114 1.752214 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): 4.8302665 2.9636708 2.0808456 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 223.9006809418 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000004 -0.000024 0.000009 Rot= 1.000000 -0.000001 -0.000041 -0.000002 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=4723609. 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) = -231.688422786 A.U. after 9 cycles NFock= 9 Conv=0.39D-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=4699757. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 3.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 7.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-12 2.92D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003149356 0.000532726 0.000027961 2 1 -0.000335787 0.000137371 0.000033342 3 1 -0.000364609 -0.000013401 -0.000005148 4 6 -0.000797580 0.000218571 -0.000218241 5 1 0.000021076 0.000077644 -0.000007605 6 6 0.000279244 -0.000666481 -0.000747263 7 1 0.000038178 -0.000041676 -0.000190083 8 1 0.000106168 -0.000153741 -0.000028268 9 6 0.003252555 0.000503629 -0.000001329 10 1 0.000340992 0.000130537 -0.000035258 11 1 0.000394058 -0.000010603 0.000011220 12 6 0.000713772 0.000147156 0.000162163 13 1 -0.000049675 0.000067485 -0.000001085 14 6 -0.000303316 -0.000717050 0.000773294 15 1 -0.000036947 -0.000047574 0.000198298 16 1 -0.000108772 -0.000164593 0.000028000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252555 RMS 0.000726531 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 = 0.000000075 at pt 46 Maximum DWI gradient std dev = 0.009517394 at pt 48 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 = 0.23363 NET REACTION COORDINATE UP TO THIS POINT = 9.26742 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652831 -1.156840 -0.307021 2 1 0 -2.177426 -1.974339 0.150420 3 1 0 -1.249955 -1.337702 -1.285477 4 6 0 -1.503945 0.001182 0.300113 5 1 0 -1.907834 0.142424 1.288010 6 6 0 -0.729248 1.164743 -0.265519 7 1 0 -1.202062 2.098718 0.020299 8 1 0 -0.715473 1.118719 -1.348557 9 6 0 1.636841 -1.169129 0.307750 10 1 0 2.157446 -1.991297 -0.145868 11 1 0 1.219710 -1.348454 1.280448 12 6 0 1.509379 -0.007475 -0.297383 13 1 0 1.927405 0.131964 -1.279597 14 6 0 0.740217 1.162833 0.262295 15 1 0 1.217263 2.093154 -0.028105 16 1 0 0.726004 1.122612 1.345588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073665 0.000000 3 H 1.073497 1.824091 0.000000 4 C 1.315976 2.092526 2.090745 0.000000 5 H 2.072978 2.418155 3.040791 1.076576 0.000000 6 C 2.498895 3.481962 2.752032 1.507969 2.201738 7 H 3.302875 4.190233 3.676455 2.137542 2.435629 8 H 2.672378 3.735136 2.514687 2.142123 3.053909 9 C 3.346645 3.901505 3.301572 3.351749 3.904587 10 H 3.903908 4.345018 3.651886 4.192213 4.809914 11 H 3.287593 3.634450 3.561366 3.193880 3.464724 12 C 3.364625 4.202571 3.218657 3.072002 3.770051 13 H 3.927469 4.830228 3.500796 3.779782 4.615385 14 C 3.381077 4.285674 3.550923 2.527276 3.017532 15 H 4.344847 5.300970 4.408959 3.448050 3.911999 16 H 3.685902 4.410151 4.108535 2.706159 2.810905 6 7 8 9 10 6 C 0.000000 7 H 1.085151 0.000000 8 H 1.084103 1.752408 0.000000 9 C 3.372532 4.338297 3.675728 0.000000 10 H 4.278774 5.295481 4.401400 1.073666 0.000000 11 H 3.536186 4.397266 4.091887 1.073450 1.823998 12 C 2.527165 3.448026 2.706149 1.316006 2.092486 13 H 3.025358 3.918088 2.821922 2.072907 2.417954 14 C 1.561383 2.169537 2.171595 2.498809 3.481906 15 H 2.169612 2.419816 2.535466 3.306257 4.192917 16 H 2.171451 2.535077 3.055534 2.675594 3.737632 11 12 13 14 15 11 H 0.000000 12 C 2.090857 0.000000 13 H 3.040773 1.076538 0.000000 14 C 2.751929 1.508135 2.202167 0.000000 15 H 3.681981 2.137869 2.432447 1.085082 0.000000 16 H 2.520745 2.142458 3.052268 1.084132 1.752233 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): 4.8517656 2.9255428 2.0670798 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 223.6269151679 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000006 -0.000023 0.000008 Rot= 1.000000 -0.000001 -0.000047 -0.000002 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) = -231.688789873 A.U. after 9 cycles NFock= 9 Conv=0.47D-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= 4.24D-02 3.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-12 2.94D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002810928 0.000511002 0.000005003 2 1 -0.000295881 0.000125313 0.000027596 3 1 -0.000331724 -0.000004017 -0.000004677 4 6 -0.000698616 0.000167678 -0.000197362 5 1 0.000025260 0.000062324 -0.000007871 6 6 0.000242852 -0.000603727 -0.000651420 7 1 0.000036051 -0.000041278 -0.000166516 8 1 0.000091538 -0.000136425 -0.000020412 9 6 0.002901402 0.000485846 0.000016377 10 1 0.000301008 0.000119764 -0.000029329 11 1 0.000357561 -0.000001582 0.000008518 12 6 0.000626363 0.000102213 0.000151862 13 1 -0.000049780 0.000053080 0.000001810 14 6 -0.000265931 -0.000648042 0.000673130 15 1 -0.000035134 -0.000046681 0.000173376 16 1 -0.000094042 -0.000145468 0.000019915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901402 RMS 0.000648222 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 = 0.000000070 at pt 46 Maximum DWI gradient std dev = 0.010693682 at pt 36 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 = 0.23363 NET REACTION COORDINATE UP TO THIS POINT = 9.50105 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672464 -1.153594 -0.307315 2 1 0 -2.202805 -1.965688 0.153072 3 1 0 -1.276789 -1.338464 -1.288052 4 6 0 -1.508631 0.002778 0.299016 5 1 0 -1.906016 0.147871 1.289041 6 6 0 -0.727510 1.160413 -0.269868 7 1 0 -1.200128 2.097138 0.007346 8 1 0 -0.707866 1.107517 -1.352521 9 6 0 1.657118 -1.166139 0.308202 10 1 0 2.183182 -1.983022 -0.148608 11 1 0 1.248384 -1.349250 1.283862 12 6 0 1.513560 -0.006252 -0.296608 13 1 0 1.923784 0.136860 -1.281636 14 6 0 0.738313 1.158184 0.266778 15 1 0 1.215483 2.091259 -0.014667 16 1 0 0.718184 1.110663 1.349697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073645 0.000000 3 H 1.073583 1.824214 0.000000 4 C 1.315932 2.092376 2.090806 0.000000 5 H 2.072850 2.417775 3.040810 1.076622 0.000000 6 C 2.499793 3.482510 2.753687 1.507944 2.200980 7 H 3.299904 4.187260 3.672505 2.136957 2.437347 8 H 2.671241 3.734467 2.512102 2.142253 3.055215 9 C 3.386021 3.944914 3.344478 3.374673 3.922319 10 H 3.947043 4.396384 3.699350 4.215834 4.830018 11 H 3.331888 3.683664 3.604352 3.224752 3.491651 12 C 3.386334 4.225277 3.247121 3.080339 3.772470 13 H 3.943041 4.848487 3.524243 3.781258 4.612577 14 C 3.389063 4.292049 3.565303 2.526808 3.009689 15 H 4.353728 5.307696 4.426729 3.446874 3.901303 16 H 3.686157 4.407723 4.115321 2.700008 2.795903 6 7 8 9 10 6 C 0.000000 7 H 1.085205 0.000000 8 H 1.084123 1.752401 0.000000 9 C 3.381340 4.347798 3.677045 0.000000 10 H 4.285792 5.302717 4.399886 1.073646 0.000000 11 H 3.551991 4.416139 4.100382 1.073548 1.824139 12 C 2.526700 3.446844 2.700030 1.315957 2.092347 13 H 3.016736 3.906788 2.805848 2.072800 2.417630 14 C 1.560971 2.169445 2.171665 2.499680 3.482437 15 H 2.169522 2.415718 2.541037 3.303018 4.189766 16 H 2.171520 2.540661 3.055424 2.673975 3.736579 11 12 13 14 15 11 H 0.000000 12 C 2.090896 0.000000 13 H 3.040800 1.076589 0.000000 14 C 2.753517 1.508086 2.201371 0.000000 15 H 3.677548 2.137262 2.434456 1.085141 0.000000 16 H 2.517264 2.142532 3.053798 1.084148 1.752246 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): 4.8741307 2.8879550 2.0534421 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 223.3580603988 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000007 -0.000019 0.000008 Rot= 1.000000 -0.000001 -0.000053 -0.000002 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=4723537. 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) = -231.689116418 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=4699658. 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= 4.23D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002498335 0.000489586 -0.000021889 2 1 -0.000259816 0.000113627 0.000021040 3 1 -0.000300298 0.000004982 -0.000004541 4 6 -0.000609521 0.000117139 -0.000175136 5 1 0.000027991 0.000047480 -0.000008058 6 6 0.000206511 -0.000542711 -0.000553986 7 1 0.000033442 -0.000040052 -0.000142546 8 1 0.000076964 -0.000119065 -0.000013677 9 6 0.002576898 0.000468889 0.000038879 10 1 0.000264630 0.000109102 -0.000022620 11 1 0.000322995 0.000007346 0.000006459 12 6 0.000547394 0.000057445 0.000138191 13 1 -0.000049118 0.000039011 0.000004176 14 6 -0.000227753 -0.000581259 0.000572378 15 1 -0.000032740 -0.000044925 0.000148281 16 1 -0.000079244 -0.000126594 0.000013050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576898 RMS 0.000575523 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 = 0.000000067 at pt 70 Maximum DWI gradient std dev = 0.011981489 at pt 36 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 = 0.23363 NET REACTION COORDINATE UP TO THIS POINT = 9.73467 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692171 -1.150133 -0.307889 2 1 0 -2.228026 -1.956957 0.155325 3 1 0 -1.304113 -1.338540 -1.291081 4 6 0 -1.513209 0.004190 0.297975 5 1 0 -1.903715 0.152663 1.290282 6 6 0 -0.725851 1.156031 -0.273983 7 1 0 -1.198146 2.095375 -0.005000 8 1 0 -0.700687 1.096545 -1.356197 9 6 0 1.677457 -1.162930 0.308920 10 1 0 2.208783 -1.974645 -0.150955 11 1 0 1.277502 -1.349368 1.287683 12 6 0 1.517644 -0.005213 -0.295868 13 1 0 1.919750 0.141104 -1.283823 14 6 0 0.736484 1.153491 0.271020 15 1 0 1.213646 2.089175 -0.001866 16 1 0 0.710788 1.098983 1.353507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073626 0.000000 3 H 1.073664 1.824321 0.000000 4 C 1.315887 2.092226 2.090872 0.000000 5 H 2.072722 2.417396 3.040830 1.076667 0.000000 6 C 2.500662 3.483034 2.755314 1.507914 2.200235 7 H 3.296835 4.184227 3.668379 2.136378 2.439203 8 H 2.670122 3.733811 2.509582 2.142363 3.056476 9 C 3.425640 3.988342 3.388304 3.397446 3.939372 10 H 3.990224 4.447403 3.747660 4.239169 4.849252 11 H 3.377055 3.733648 3.648955 3.255719 3.517989 12 C 3.407917 4.247697 3.275748 3.088497 3.774453 13 H 3.957994 4.865908 3.547209 3.782333 4.609234 14 C 3.397084 4.298441 3.579722 2.526408 3.001867 15 H 4.362400 5.314226 4.444143 3.445694 3.890715 16 H 3.686864 4.405796 4.122522 2.694231 2.781213 6 7 8 9 10 6 C 0.000000 7 H 1.085256 0.000000 8 H 1.084140 1.752387 0.000000 9 C 3.390169 4.357085 3.678778 0.000000 10 H 4.292825 5.309758 4.398844 1.073627 0.000000 11 H 3.567807 4.434650 4.109236 1.073639 1.824263 12 C 2.526309 3.445663 2.694283 1.315909 2.092209 13 H 3.008166 3.895618 2.790125 2.072689 2.417296 14 C 1.560596 2.169361 2.171759 2.500534 3.482953 15 H 2.169437 2.411803 2.546409 3.299680 4.186544 16 H 2.171614 2.546049 3.055284 2.672426 3.735584 11 12 13 14 15 11 H 0.000000 12 C 2.090946 0.000000 13 H 3.040827 1.076639 0.000000 14 C 2.755105 1.508034 2.200587 0.000000 15 H 3.672954 2.136658 2.436591 1.085198 0.000000 16 H 2.513945 2.142593 3.055263 1.084163 1.752250 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): 4.8973878 2.8508327 2.0399035 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 223.0931101835 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000008 -0.000011 0.000007 Rot= 1.000000 -0.000001 -0.000061 -0.000002 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) = -231.689405255 A.U. after 9 cycles NFock= 9 Conv=0.58D-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= 4.21D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-05 7.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-10 4.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-12 2.14D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.13D-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 -0.002209326 0.000468851 -0.000050900 2 1 -0.000227056 0.000102190 0.000014237 3 1 -0.000270689 0.000013674 -0.000004601 4 6 -0.000527830 0.000067427 -0.000152219 5 1 0.000030017 0.000033113 -0.000008172 6 6 0.000171004 -0.000483571 -0.000458323 7 1 0.000030291 -0.000037989 -0.000118892 8 1 0.000062879 -0.000102040 -0.000008248 9 6 0.002276889 0.000452698 0.000064188 10 1 0.000231444 0.000098482 -0.000015686 11 1 0.000290625 0.000016126 0.000004817 12 6 0.000474685 0.000013204 0.000122331 13 1 -0.000048280 0.000025308 0.000006180 14 6 -0.000190028 -0.000516864 0.000474037 15 1 -0.000029741 -0.000042318 0.000123679 16 1 -0.000064882 -0.000108291 0.000007571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276889 RMS 0.000508237 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.013444573 at pt 36 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 = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 9.96829 # OF POINTS ALONG THE PATH = 43 # 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 -1.711968 -1.146431 -0.308828 2 1 0 -2.253093 -1.948181 0.157022 3 1 0 -1.331985 -1.337779 -1.294686 4 6 0 -1.517655 0.005364 0.297022 5 1 0 -1.900861 0.156632 1.291798 6 6 0 -0.724301 1.151618 -0.277782 7 1 0 -1.196144 2.093423 -0.016516 8 1 0 -0.694075 1.085935 -1.359526 9 6 0 1.697874 -1.159473 0.309993 10 1 0 2.234241 -1.966202 -0.152754 11 1 0 1.307129 -1.348652 1.292037 12 6 0 1.521607 -0.004410 -0.295197 13 1 0 1.915222 0.144527 -1.286228 14 6 0 0.734763 1.148772 0.274942 15 1 0 1.211783 2.086897 0.010080 16 1 0 0.703961 1.087700 1.356959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073608 0.000000 3 H 1.073739 1.824414 0.000000 4 C 1.315844 2.092081 2.090942 0.000000 5 H 2.072597 2.417027 3.040852 1.076711 0.000000 6 C 2.501495 3.483534 2.756895 1.507882 2.199516 7 H 3.293657 4.181126 3.664057 2.135805 2.441203 8 H 2.668995 3.733137 2.507095 2.142445 3.057688 9 C 3.465563 4.031823 3.433195 3.420035 3.955625 10 H 4.033478 4.498050 3.796958 4.262170 4.867465 11 H 3.423245 3.784557 3.695426 3.286764 3.543597 12 C 3.429345 4.269790 3.304518 3.096439 3.775947 13 H 3.972202 4.882340 3.569546 3.782948 4.605307 14 C 3.405178 4.304917 3.594178 2.526115 2.994137 15 H 4.370862 5.320602 4.461118 3.444553 3.880371 16 H 3.688211 4.404610 4.130284 2.688958 2.766990 6 7 8 9 10 6 C 0.000000 7 H 1.085307 0.000000 8 H 1.084157 1.752364 0.000000 9 C 3.399052 4.366152 3.681110 0.000000 10 H 4.299930 5.316639 4.398508 1.073608 0.000000 11 H 3.583628 4.452703 4.118594 1.073723 1.824369 12 C 2.526026 3.444523 2.689033 1.315863 2.092072 13 H 2.999713 3.884709 2.774897 2.072577 2.416963 14 C 1.560251 2.169266 2.171868 2.501361 3.483449 15 H 2.169340 2.408083 2.551478 3.296233 4.183245 16 H 2.171727 2.551139 3.055127 2.670916 3.734609 11 12 13 14 15 11 H 0.000000 12 C 2.091004 0.000000 13 H 3.040856 1.076688 0.000000 14 C 2.756666 1.507982 2.199828 0.000000 15 H 3.668173 2.136059 2.438861 1.085255 0.000000 16 H 2.510744 2.142632 3.056660 1.084177 1.752245 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): 4.9215433 2.8141428 2.0264555 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 222.8314865347 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000008 -0.000001 0.000006 Rot= 1.000000 -0.000001 -0.000069 -0.000002 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=4723454. 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) = -231.689659252 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=4699550. 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= 4.18D-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= 1.35D-03 8.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.15D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001942424 0.000449224 -0.000080271 2 1 -0.000197256 0.000090920 0.000007680 3 1 -0.000243240 0.000022124 -0.000004548 4 6 -0.000451752 0.000018896 -0.000129418 5 1 0.000031940 0.000019218 -0.000008418 6 6 0.000137201 -0.000426538 -0.000367332 7 1 0.000026612 -0.000035134 -0.000096194 8 1 0.000049674 -0.000085679 -0.000004207 9 6 0.001999918 0.000437424 0.000090436 10 1 0.000201174 0.000087875 -0.000009003 11 1 0.000260733 0.000024739 0.000003204 12 6 0.000406653 -0.000030213 0.000105455 13 1 -0.000047750 0.000011995 0.000008126 14 6 -0.000153925 -0.000455087 0.000380781 15 1 -0.000026169 -0.000038919 0.000100171 16 1 -0.000051389 -0.000090847 0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999918 RMS 0.000446337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 70 Maximum DWI gradient std dev = 0.015218773 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23361 NET REACTION COORDINATE UP TO THIS POINT = 10.20190 # OF POINTS ALONG THE PATH = 44 # 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 -1.731856 -1.142464 -0.310228 2 1 0 -2.277964 -1.939406 0.158008 3 1 0 -1.360488 -1.336003 -1.299014 4 6 0 -1.521920 0.006238 0.296192 5 1 0 -1.897318 0.159571 1.293671 6 6 0 -0.722892 1.147202 -0.281188 7 1 0 -1.194164 2.091278 -0.026971 8 1 0 -0.688170 1.075836 -1.362453 9 6 0 1.718368 -1.155742 0.311514 10 1 0 2.259508 -1.957741 -0.153847 11 1 0 1.337345 -1.346918 1.297071 12 6 0 1.525400 -0.003903 -0.294631 13 1 0 1.910060 0.146923 -1.288939 14 6 0 0.733185 1.144057 0.278466 15 1 0 1.209937 2.084424 0.020941 16 1 0 0.697847 1.076959 1.360002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073590 0.000000 3 H 1.073811 1.824492 0.000000 4 C 1.315802 2.091943 2.091018 0.000000 5 H 2.072477 2.416676 3.040879 1.076754 0.000000 6 C 2.502283 3.484005 2.758407 1.507850 2.198835 7 H 3.290354 4.177948 3.659510 2.135240 2.443361 8 H 2.667829 3.732416 2.504596 2.142494 3.058852 9 C 3.505822 4.075336 3.479318 3.442368 3.970878 10 H 4.076778 4.548213 3.847380 4.284734 4.884416 11 H 3.470621 3.836531 3.744073 3.317859 3.568272 12 C 3.450548 4.291461 3.333411 3.104084 3.776828 13 H 3.985467 4.897548 3.591052 3.782978 4.600670 14 C 3.413380 4.311528 3.608685 2.525954 2.986537 15 H 4.379112 5.326861 4.477576 3.443495 3.870392 16 H 3.690388 4.404396 4.138780 2.684307 2.753341 6 7 8 9 10 6 C 0.000000 7 H 1.085359 0.000000 8 H 1.084174 1.752331 0.000000 9 C 3.408019 4.374992 3.684228 0.000000 10 H 4.307156 5.323391 4.399105 1.073590 0.000000 11 H 3.599460 4.470215 4.128622 1.073802 1.824460 12 C 2.525874 3.443466 2.684395 1.315819 2.091940 13 H 2.991414 3.874182 2.760269 2.072470 2.416642 14 C 1.559930 2.169145 2.171986 2.502150 3.483921 15 H 2.169215 2.404588 2.556138 3.292660 4.179862 16 H 2.171851 2.555825 3.054965 2.669410 3.733622 11 12 13 14 15 11 H 0.000000 12 C 2.091069 0.000000 13 H 3.040891 1.076736 0.000000 14 C 2.758174 1.507932 2.199107 0.000000 15 H 3.663175 2.135466 2.441284 1.085312 0.000000 16 H 2.507609 2.142643 3.057993 1.084191 1.752229 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): 4.9465743 2.7779050 2.0131144 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 222.5731511802 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000008 0.000013 0.000006 Rot= 1.000000 -0.000001 -0.000079 -0.000002 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) = -231.689881374 A.U. after 9 cycles NFock= 9 Conv=0.75D-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= 4.16D-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= 1.29D-03 8.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 6.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.07D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001696854 0.000431180 -0.000108382 2 1 -0.000170247 0.000079795 0.000001756 3 1 -0.000218255 0.000030399 -0.000003874 4 6 -0.000380390 -0.000028184 -0.000107612 5 1 0.000034172 0.000005783 -0.000009206 6 6 0.000105940 -0.000371967 -0.000283311 7 1 0.000022487 -0.000031581 -0.000074979 8 1 0.000037667 -0.000070256 -0.000001522 9 6 0.001745192 0.000423380 0.000115925 10 1 0.000173687 0.000077294 -0.000002945 11 1 0.000233581 0.000033206 0.000001059 12 6 0.000342540 -0.000072537 0.000088679 13 1 -0.000047865 -0.000000918 0.000010487 14 6 -0.000120434 -0.000396251 0.000294760 15 1 -0.000022118 -0.000034833 0.000078257 16 1 -0.000039103 -0.000074508 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745192 RMS 0.000389951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 70 Maximum DWI gradient std dev = 0.017560451 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23360 NET REACTION COORDINATE UP TO THIS POINT = 10.43550 # OF POINTS ALONG THE PATH = 45 # 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 -1.751818 -1.138204 -0.312186 2 1 0 -2.302548 -1.930701 0.158133 3 1 0 -1.389715 -1.333009 -1.304231 4 6 0 -1.525929 0.006740 0.295521 5 1 0 -1.892889 0.161237 1.296002 6 6 0 -0.721655 1.142820 -0.284120 7 1 0 -1.192261 2.088941 -0.036123 8 1 0 -0.683115 1.066412 -1.364929 9 6 0 1.738919 -1.151708 0.313583 10 1 0 2.284487 -1.949330 -0.154084 11 1 0 1.368239 -1.343962 1.302950 12 6 0 1.528950 -0.003763 -0.294207 13 1 0 1.904069 0.148054 -1.292054 14 6 0 0.731782 1.139385 0.281514 15 1 0 1.208162 2.081759 0.030477 16 1 0 0.692589 1.066925 1.362586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073572 0.000000 3 H 1.073881 1.824557 0.000000 4 C 1.315762 2.091815 2.091097 0.000000 5 H 2.072370 2.416354 3.040915 1.076797 0.000000 6 C 2.503017 3.484443 2.759830 1.507819 2.198199 7 H 3.286910 4.174685 3.654699 2.134686 2.445706 8 H 2.666594 3.731617 2.502037 2.142507 3.059975 9 C 3.546409 4.118793 3.526832 3.464327 3.984847 10 H 4.120033 4.597686 3.899032 4.306695 4.899766 11 H 3.519341 3.889673 3.795238 3.348958 3.591745 12 C 3.471414 4.312549 3.362387 3.111298 3.776900 13 H 3.997512 4.911201 3.611469 3.782228 4.595117 14 C 3.421718 4.318311 3.623267 2.525934 2.979070 15 H 4.387147 5.333031 4.493445 3.442559 3.860891 16 H 3.693587 4.405374 4.148203 2.680382 2.740329 6 7 8 9 10 6 C 0.000000 7 H 1.085411 0.000000 8 H 1.084192 1.752290 0.000000 9 C 3.417094 4.383597 3.688321 0.000000 10 H 4.314532 5.330039 4.400852 1.073571 0.000000 11 H 3.615320 4.487104 4.139509 1.073877 1.824535 12 C 2.525862 3.442530 2.680476 1.315778 2.091817 13 H 2.983273 3.864151 2.746308 2.072373 2.416343 14 C 1.559625 2.168984 2.172103 2.502890 3.484364 15 H 2.169048 2.401358 2.560277 3.288946 4.176387 16 H 2.171978 2.559993 3.054816 2.667873 3.732589 11 12 13 14 15 11 H 0.000000 12 C 2.091141 0.000000 13 H 3.040933 1.076783 0.000000 14 C 2.759605 1.507885 2.198433 0.000000 15 H 3.657920 2.134884 2.443888 1.085370 0.000000 16 H 2.504484 2.142624 3.059268 1.084206 1.752203 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): 4.9724177 2.7421988 1.9999247 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 222.3186816540 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000009 0.000029 0.000005 Rot= 1.000000 0.000000 -0.000091 -0.000002 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) = -231.690074735 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 3.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 7.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 2.16D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001472437 0.000415222 -0.000133831 2 1 -0.000145992 0.000068850 -0.000003285 3 1 -0.000195988 0.000038574 -0.000001872 4 6 -0.000313797 -0.000073567 -0.000087638 5 1 0.000036939 -0.000007202 -0.000011148 6 6 0.000077910 -0.000320335 -0.000207892 7 1 0.000018068 -0.000027485 -0.000055651 8 1 0.000027075 -0.000055999 -0.000000042 9 6 0.001512500 0.000410968 0.000139193 10 1 0.000148963 0.000066796 0.000002247 11 1 0.000209391 0.000041565 -0.000002341 12 6 0.000282483 -0.000113479 0.000072988 13 1 -0.000048801 -0.000013421 0.000013909 14 6 -0.000090315 -0.000340794 0.000217526 15 1 -0.000017750 -0.000030217 0.000058324 16 1 -0.000028249 -0.000059476 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512500 RMS 0.000339329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 37 Maximum DWI gradient std dev = 0.020906952 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23358 NET REACTION COORDINATE UP TO THIS POINT = 10.66908 # OF POINTS ALONG THE PATH = 46 # 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 -1.771804 -1.133628 -0.314800 2 1 0 -2.326702 -1.922152 0.157254 3 1 0 -1.419753 -1.328574 -1.310503 4 6 0 -1.529584 0.006789 0.295044 5 1 0 -1.887330 0.161358 1.298891 6 6 0 -0.720623 1.138523 -0.286500 7 1 0 -1.190505 2.086418 -0.043723 8 1 0 -0.679048 1.057851 -1.366906 9 6 0 1.759474 -1.147348 0.316296 10 1 0 2.309028 -1.941054 -0.153319 11 1 0 1.399886 -1.339563 1.309835 12 6 0 1.532161 -0.004066 -0.293958 13 1 0 1.897013 0.147654 -1.295671 14 6 0 0.730590 1.134805 0.284004 15 1 0 1.206528 2.078912 0.038436 16 1 0 0.688332 1.057787 1.364663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073553 0.000000 3 H 1.073950 1.824610 0.000000 4 C 1.315725 2.091697 2.091181 0.000000 5 H 2.072278 2.416070 3.040964 1.076839 0.000000 6 C 2.503688 3.484844 2.761147 1.507790 2.197617 7 H 3.283305 4.171327 3.649583 2.134149 2.448272 8 H 2.665262 3.730717 2.499370 2.142480 3.061065 9 C 3.587254 4.162024 3.575864 3.485740 3.997172 10 H 4.163076 4.646160 3.951963 4.327824 4.913091 11 H 3.569519 3.944022 3.849241 3.379979 3.613679 12 C 3.491780 4.332836 3.391383 3.117903 3.775904 13 H 4.007993 4.922891 3.630483 3.780447 4.588376 14 C 3.430209 4.325284 3.637948 2.526049 2.971717 15 H 4.394957 5.339133 4.508653 3.441779 3.851976 16 H 3.697995 4.407754 4.158756 2.677280 2.727993 6 7 8 9 10 6 C 0.000000 7 H 1.085465 0.000000 8 H 1.084212 1.752243 0.000000 9 C 3.426288 4.391951 3.693570 0.000000 10 H 4.322073 5.336597 4.403955 1.073553 0.000000 11 H 3.631219 4.503287 4.151446 1.073951 1.824596 12 C 2.525985 3.441751 2.677374 1.315740 2.091703 13 H 2.975276 3.854730 2.733061 2.072289 2.416076 14 C 1.559329 2.168773 2.172212 2.503571 3.484771 15 H 2.168831 2.398452 2.563776 3.285073 4.172816 16 H 2.172098 2.563525 3.054701 2.666278 3.731483 11 12 13 14 15 11 H 0.000000 12 C 2.091220 0.000000 13 H 3.040988 1.076831 0.000000 14 C 2.760939 1.507841 2.197814 0.000000 15 H 3.652370 2.134319 2.446705 1.085430 0.000000 16 H 2.501320 2.142569 3.060495 1.084224 1.752171 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): 4.9989598 2.7071695 1.9869598 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 222.0692982555 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000009 0.000047 0.000005 Rot= 1.000000 0.000000 -0.000105 -0.000002 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=4723309. 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) = -231.690242605 A.U. after 9 cycles NFock= 9 Conv=0.95D-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=4699354. 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= 4.11D-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= 1.18D-03 7.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.15D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001269443 0.000401797 -0.000155512 2 1 -0.000124527 0.000058194 -0.000007350 3 1 -0.000176631 0.000046717 0.000002313 4 6 -0.000252840 -0.000116914 -0.000070181 5 1 0.000040313 -0.000019726 -0.000015026 6 6 0.000053587 -0.000272209 -0.000142085 7 1 0.000013583 -0.000023080 -0.000038509 8 1 0.000018007 -0.000043094 0.000000519 9 6 0.001302092 0.000400552 0.000159091 10 1 0.000127047 0.000056504 0.000006480 11 1 0.000188327 0.000049855 -0.000007832 12 6 0.000227381 -0.000152636 0.000059157 13 1 -0.000050591 -0.000025483 0.000019163 14 6 -0.000064064 -0.000289244 0.000150046 15 1 -0.000013299 -0.000025311 0.000040655 16 1 -0.000018942 -0.000045921 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302092 RMS 0.000294803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 43 Maximum DWI gradient std dev = 0.025935767 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23355 NET REACTION COORDINATE UP TO THIS POINT = 10.90263 # OF POINTS ALONG THE PATH = 47 # 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 -1.791732 -1.128723 -0.318151 2 1 0 -2.350231 -1.913864 0.155251 3 1 0 -1.450650 -1.322483 -1.317970 4 6 0 -1.532769 0.006304 0.294790 5 1 0 -1.880385 0.159654 1.302423 6 6 0 -0.719826 1.134368 -0.288254 7 1 0 -1.188971 2.083721 -0.049524 8 1 0 -0.676098 1.050352 -1.368344 9 6 0 1.779943 -1.142645 0.319732 10 1 0 2.332931 -1.933016 -0.151429 11 1 0 1.432316 -1.333506 1.317858 12 6 0 1.534923 -0.004889 -0.293912 13 1 0 1.888651 0.145453 -1.299865 14 6 0 0.729639 1.130382 0.285864 15 1 0 1.205108 2.075898 0.044569 16 1 0 0.685205 1.049747 1.366192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073535 0.000000 3 H 1.074019 1.824652 0.000000 4 C 1.315692 2.091592 2.091270 0.000000 5 H 2.072205 2.415830 3.041029 1.076883 0.000000 6 C 2.504287 3.485202 2.762342 1.507761 2.197093 7 H 3.279524 4.167870 3.644126 2.133638 2.451091 8 H 2.663815 3.729696 2.496560 2.142414 3.062131 9 C 3.628215 4.204779 3.626450 3.506389 4.007451 10 H 4.205654 4.693232 4.006128 4.347840 4.923920 11 H 3.621180 3.999516 3.906304 3.410790 3.633697 12 C 3.511442 4.352051 3.420292 3.123689 3.773551 13 H 4.016528 4.932166 3.647752 3.777353 4.580145 14 C 3.438852 4.332446 3.652738 2.526286 2.964444 15 H 4.402523 5.345174 4.523114 3.441192 3.843756 16 H 3.703777 4.411716 4.170621 2.675086 2.716355 6 7 8 9 10 6 C 0.000000 7 H 1.085523 0.000000 8 H 1.084235 1.752192 0.000000 9 C 3.435590 4.400027 3.700132 0.000000 10 H 4.329768 5.343066 4.408585 1.073534 0.000000 11 H 3.647152 4.518663 4.164598 1.074024 1.824644 12 C 2.526229 3.441165 2.675174 1.315706 2.091600 13 H 2.967399 3.846035 2.720564 2.072223 2.415848 14 C 1.559031 2.168502 2.172304 2.504184 3.485137 15 H 2.168553 2.395940 2.566516 3.281032 4.169147 16 H 2.172203 2.566299 3.054642 2.664603 3.730288 11 12 13 14 15 11 H 0.000000 12 C 2.091305 0.000000 13 H 3.041058 1.076878 0.000000 14 C 2.762157 1.507801 2.197255 0.000000 15 H 3.646495 2.133781 2.449765 1.085493 0.000000 16 H 2.498080 2.142481 3.061681 1.084245 1.752134 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): 5.0260310 2.6730259 1.9743189 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 221.8268124936 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000009 0.000068 0.000004 Rot= 1.000000 0.000000 -0.000121 -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=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) = -231.690388393 A.U. after 10 cycles NFock= 10 Conv=0.15D-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= 4.08D-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= 1.12D-03 7.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-08 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-12 2.25D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088404 0.000391135 -0.000172695 2 1 -0.000105878 0.000048035 -0.000010518 3 1 -0.000160298 0.000054849 0.000009555 4 6 -0.000198836 -0.000157672 -0.000055689 5 1 0.000044243 -0.000031719 -0.000021662 6 6 0.000033214 -0.000228188 -0.000086356 7 1 0.000009332 -0.000018709 -0.000023765 8 1 0.000010469 -0.000031703 0.000000593 9 6 0.001114511 0.000392272 0.000174861 10 1 0.000107969 0.000046640 0.000009832 11 1 0.000170466 0.000058058 -0.000016221 12 6 0.000178545 -0.000189370 0.000047691 13 1 -0.000053141 -0.000037003 0.000027010 14 6 -0.000041938 -0.000242171 0.000092775 15 1 -0.000009070 -0.000020465 0.000025454 16 1 -0.000011185 -0.000033988 -0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114511 RMS 0.000256707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 47 Maximum DWI gradient std dev = 0.033511291 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23353 NET REACTION COORDINATE UP TO THIS POINT = 11.13616 # OF POINTS ALONG THE PATH = 48 # 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 -1.811482 -1.123488 -0.322288 2 1 0 -2.372911 -1.905948 0.152044 3 1 0 -1.482387 -1.314559 -1.326706 4 6 0 -1.535373 0.005211 0.294775 5 1 0 -1.871830 0.155878 1.306640 6 6 0 -0.719287 1.130419 -0.289325 7 1 0 -1.187731 2.080868 -0.053315 8 1 0 -0.674367 1.044107 -1.369213 9 6 0 1.800199 -1.137600 0.323941 10 1 0 2.355966 -1.925328 -0.148333 11 1 0 1.465485 -1.325622 1.327086 12 6 0 1.537130 -0.006297 -0.294082 13 1 0 1.878777 0.141216 -1.304670 14 6 0 0.728956 1.126182 0.287033 15 1 0 1.203974 2.072743 0.048662 16 1 0 0.683315 1.043003 1.367143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073516 0.000000 3 H 1.074089 1.824685 0.000000 4 C 1.315662 2.091500 2.091364 0.000000 5 H 2.072155 2.415637 3.041112 1.076928 0.000000 6 C 2.504810 3.485513 2.763403 1.507734 2.196632 7 H 3.275563 4.164316 3.638307 2.133160 2.454191 8 H 2.662245 3.728551 2.493593 2.142310 3.063177 9 C 3.669066 4.246734 3.678494 3.526032 4.015293 10 H 4.247450 4.738446 4.061349 4.366445 4.931797 11 H 3.674208 4.055957 3.966445 3.441210 3.651429 12 C 3.530172 4.369910 3.448963 3.128443 3.769565 13 H 4.022755 4.938597 3.662948 3.772684 4.570143 14 C 3.447624 4.339771 3.667616 2.526622 2.957225 15 H 4.409815 5.351147 4.536738 3.440825 3.836333 16 H 3.711047 4.417385 4.183920 2.673866 2.705442 6 7 8 9 10 6 C 0.000000 7 H 1.085585 0.000000 8 H 1.084262 1.752143 0.000000 9 C 3.444969 4.407787 3.708111 0.000000 10 H 4.337585 5.349432 4.414862 1.073516 0.000000 11 H 3.663079 4.533127 4.179067 1.074097 1.824682 12 C 2.526572 3.440799 2.673943 1.315675 2.091510 13 H 2.959626 3.838179 2.708860 2.072177 2.415663 14 C 1.558722 2.168168 2.172372 2.504721 3.485458 15 H 2.168212 2.393892 2.568390 3.276822 4.165389 16 H 2.172285 2.568206 3.054660 2.662842 3.728996 11 12 13 14 15 11 H 0.000000 12 C 2.091395 0.000000 13 H 3.041145 1.076927 0.000000 14 C 2.763246 1.507763 2.196762 0.000000 15 H 3.640280 2.133278 2.453093 1.085560 0.000000 16 H 2.494750 2.142359 3.062831 1.084270 1.752097 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): 5.0534150 2.6400221 1.9621165 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 221.5934445014 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000008 0.000090 0.000004 Rot= 1.000000 0.000000 -0.000138 -0.000001 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) = -231.690515564 A.U. after 10 cycles NFock= 10 Conv=0.15D-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= 4.05D-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= 1.05D-03 6.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-08 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.27D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929853 0.000383063 -0.000185079 2 1 -0.000089968 0.000038659 -0.000013005 3 1 -0.000146973 0.000062871 0.000020443 4 6 -0.000153069 -0.000194934 -0.000044315 5 1 0.000048584 -0.000043008 -0.000031656 6 6 0.000016750 -0.000188794 -0.000040756 7 1 0.000005677 -0.000014826 -0.000011556 8 1 0.000004364 -0.000021950 0.000000731 9 6 0.000950325 0.000385880 0.000186163 10 1 0.000091664 0.000037492 0.000012505 11 1 0.000155754 0.000066030 -0.000027969 12 6 0.000137223 -0.000222684 0.000038771 13 1 -0.000056262 -0.000047774 0.000037949 14 6 -0.000023891 -0.000200089 0.000045772 15 1 -0.000005434 -0.000016148 0.000012856 16 1 -0.000004888 -0.000023787 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950325 RMS 0.000225233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 61 Maximum DWI gradient std dev = 0.044489643 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23351 NET REACTION COORDINATE UP TO THIS POINT = 11.36967 # OF POINTS ALONG THE PATH = 49 # 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 -1.830915 -1.117941 -0.327208 2 1 0 -2.394522 -1.898508 0.147618 3 1 0 -1.514857 -1.304709 -1.336686 4 6 0 -1.537303 0.003464 0.294998 5 1 0 -1.861531 0.149870 1.311518 6 6 0 -0.719017 1.126734 -0.289684 7 1 0 -1.186845 2.077884 -0.054968 8 1 0 -0.673900 1.039262 -1.369503 9 6 0 1.820093 -1.132228 0.328919 10 1 0 2.377904 -1.918091 -0.144012 11 1 0 1.499265 -1.315819 1.337485 12 6 0 1.538697 -0.008332 -0.294463 13 1 0 1.867276 0.134796 -1.310054 14 6 0 0.728555 1.122268 0.287480 15 1 0 1.203180 2.069477 0.050581 16 1 0 0.682711 1.037709 1.367505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073498 0.000000 3 H 1.074160 1.824710 0.000000 4 C 1.315636 2.091421 2.091462 0.000000 5 H 2.072126 2.415491 3.041211 1.076973 0.000000 6 C 2.505253 3.485777 2.764324 1.507708 2.196236 7 H 3.271428 4.160675 3.632124 2.132725 2.457585 8 H 2.660561 3.727290 2.490479 2.142173 3.064206 9 C 3.709524 4.287544 3.731739 3.544440 4.020401 10 H 4.288118 4.781368 4.117316 4.383371 4.936378 11 H 3.728332 4.113014 4.029422 3.471027 3.666588 12 C 3.547758 4.386161 3.477213 3.131992 3.763741 13 H 4.026407 4.941868 3.675827 3.766245 4.558165 14 C 3.456481 4.347213 3.682530 2.527032 2.950043 15 H 4.416797 5.357032 4.549436 3.440697 3.829792 16 H 3.719838 4.424800 4.198675 2.673648 2.695284 6 7 8 9 10 6 C 0.000000 7 H 1.085652 0.000000 8 H 1.084295 1.752098 0.000000 9 C 3.454368 4.415185 3.717527 0.000000 10 H 4.345469 5.355668 4.422812 1.073498 0.000000 11 H 3.678929 4.546573 4.194858 1.074170 1.824711 12 C 2.526988 3.440673 2.673714 1.315648 2.091431 13 H 2.951950 3.831251 2.697994 2.072150 2.415521 14 C 1.558397 2.167770 2.172409 2.505179 3.485731 15 H 2.167807 2.392369 2.569321 3.272456 4.161556 16 H 2.172336 2.569170 3.054768 2.661001 3.727615 11 12 13 14 15 11 H 0.000000 12 C 2.091489 0.000000 13 H 3.041246 1.076975 0.000000 14 C 2.764195 1.507728 2.196338 0.000000 15 H 3.633733 2.132820 2.456694 1.085632 0.000000 16 H 2.491336 2.142207 3.063947 1.084300 1.752063 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): 5.0808798 2.6084170 1.9504634 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 221.3714633263 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000008 0.000112 0.000003 Rot= 1.000000 0.000000 -0.000156 -0.000001 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=4723123. 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) = -231.690627493 A.U. after 10 cycles NFock= 10 Conv=0.15D-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=4699111. 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 3.47D-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= 9.91D-04 6.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 5.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-12 2.39D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794002 0.000376950 -0.000192794 2 1 -0.000076611 0.000030421 -0.000015119 3 1 -0.000136417 0.000070499 0.000034965 4 6 -0.000116252 -0.000227554 -0.000035918 5 1 0.000053058 -0.000053269 -0.000045055 6 6 0.000003945 -0.000154396 -0.000004884 7 1 0.000002939 -0.000011906 -0.000001927 8 1 -0.000000474 -0.000013905 0.000001480 9 6 0.000809780 0.000380691 0.000193099 10 1 0.000077953 0.000029438 0.000014794 11 1 0.000143914 0.000073456 -0.000042945 12 6 0.000104089 -0.000251393 0.000032299 13 1 -0.000059627 -0.000057445 0.000051903 14 6 -0.000009688 -0.000163360 0.000008667 15 1 -0.000002720 -0.000012848 0.000002901 16 1 0.000000114 -0.000015378 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809780 RMS 0.000200260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 63 Maximum DWI gradient std dev = 0.059329856 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23350 NET REACTION COORDINATE UP TO THIS POINT = 11.60316 # OF POINTS ALONG THE PATH = 50 # 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 -1.849898 -1.112116 -0.332848 2 1 0 -2.414903 -1.891612 0.142038 3 1 0 -1.547883 -1.292950 -1.347766 4 6 0 -1.538514 0.001052 0.295430 5 1 0 -1.849477 0.141601 1.316956 6 6 0 -0.719008 1.123352 -0.289344 7 1 0 -1.186337 2.074793 -0.054481 8 1 0 -0.674669 1.035880 -1.369233 9 6 0 1.839487 -1.126564 0.334603 10 1 0 2.398576 -1.911375 -0.138527 11 1 0 1.533458 -1.304121 1.348907 12 6 0 1.539583 -0.010996 -0.295026 13 1 0 1.854156 0.126177 -1.315909 14 6 0 0.728431 1.118683 0.287217 15 1 0 1.202751 2.066133 0.050321 16 1 0 0.683366 1.033933 1.367296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073481 0.000000 3 H 1.074231 1.824729 0.000000 4 C 1.315613 2.091354 2.091559 0.000000 5 H 2.072116 2.415388 3.041322 1.077018 0.000000 6 C 2.505618 3.485995 2.765105 1.507683 2.195904 7 H 3.267138 4.156966 3.625603 2.132339 2.461265 8 H 2.658786 3.725932 2.487250 2.142008 3.065211 9 C 3.749302 4.326918 3.785806 3.561452 4.022650 10 H 4.327368 4.821690 4.173638 4.398451 4.937520 11 H 3.783156 4.170280 4.094733 3.500043 3.679046 12 C 3.564054 4.400648 3.504871 3.134241 3.755995 13 H 4.027381 4.941857 3.686300 3.757962 4.544130 14 C 3.465361 4.354710 3.697397 2.527490 2.942900 15 H 4.423433 5.362796 4.561149 3.440810 3.824171 16 H 3.730074 4.433886 4.214786 2.674414 2.685904 6 7 8 9 10 6 C 0.000000 7 H 1.085724 0.000000 8 H 1.084332 1.752061 0.000000 9 C 3.463717 4.422181 3.728297 0.000000 10 H 4.353350 5.361736 4.432357 1.073481 0.000000 11 H 3.694604 4.558930 4.211854 1.074241 1.824732 12 C 2.527452 3.440788 2.674469 1.315624 2.091364 13 H 2.944379 3.825298 2.688003 2.072140 2.415418 14 C 1.558051 2.167312 2.172411 2.505559 3.485957 15 H 2.167341 2.391402 2.569292 3.267960 4.157672 16 H 2.172351 2.569170 3.054972 2.659101 3.726163 11 12 13 14 15 11 H 0.000000 12 C 2.091584 0.000000 13 H 3.041356 1.077022 0.000000 14 C 2.765002 1.507697 2.195983 0.000000 15 H 3.626887 2.132413 2.460557 1.085708 0.000000 16 H 2.487869 2.142032 3.065023 1.084336 1.752034 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): 5.1082344 2.5784122 1.9394393 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 221.1626810272 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000007 0.000134 0.000002 Rot= 1.000000 0.000000 -0.000173 -0.000001 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=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) = -231.690727274 A.U. after 10 cycles NFock= 10 Conv=0.15D-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= 3.99D-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= 9.28D-04 6.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-06 5.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-08 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.40D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-15 1.02D-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 -0.000680360 0.000371829 -0.000196295 2 1 -0.000065509 0.000023624 -0.000017111 3 1 -0.000128136 0.000077291 0.000052231 4 6 -0.000088231 -0.000254392 -0.000030186 5 1 0.000057268 -0.000062082 -0.000061085 6 6 -0.000005659 -0.000125156 0.000022068 7 1 0.000001309 -0.000010277 0.000005226 8 1 -0.000004242 -0.000007548 0.000003179 9 6 0.000692390 0.000375789 0.000196073 10 1 0.000066547 0.000022791 0.000016933 11 1 0.000134433 0.000079886 -0.000060176 12 6 0.000078983 -0.000274379 0.000028009 13 1 -0.000062809 -0.000065593 0.000068023 14 6 0.000001125 -0.000132146 -0.000019317 15 1 -0.000001123 -0.000010911 -0.000004513 16 1 0.000004016 -0.000008727 -0.000003059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692390 RMS 0.000181214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 83 Maximum DWI gradient std dev = 0.077629497 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23350 NET REACTION COORDINATE UP TO THIS POINT = 11.83666 # OF POINTS ALONG THE PATH = 51 # 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 -1.868342 -1.106055 -0.339093 2 1 0 -2.433992 -1.885276 0.135441 3 1 0 -1.581263 -1.279410 -1.359707 4 6 0 -1.539016 -0.001991 0.296022 5 1 0 -1.835788 0.131188 1.322789 6 6 0 -0.719238 1.120284 -0.288364 7 1 0 -1.186201 2.071617 -0.051991 8 1 0 -0.676565 1.033920 -1.368450 9 6 0 1.858286 -1.120651 0.340878 10 1 0 2.417918 -1.905198 -0.132013 11 1 0 1.567850 -1.290661 1.361114 12 6 0 1.539803 -0.014252 -0.295721 13 1 0 1.839543 0.115482 -1.322071 14 6 0 0.728560 1.115440 0.286302 15 1 0 1.202678 2.062735 0.048018 16 1 0 0.685174 1.031636 1.366565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073466 0.000000 3 H 1.074299 1.824743 0.000000 4 C 1.315592 2.091299 2.091655 0.000000 5 H 2.072120 2.415320 3.041439 1.077061 0.000000 6 C 2.505912 3.486170 2.765753 1.507662 2.195633 7 H 3.262720 4.153206 3.618781 2.132005 2.465207 8 H 2.656953 3.724506 2.483958 2.141822 3.066185 9 C 3.788184 4.364689 3.840272 3.577020 4.022118 10 H 4.365036 4.859317 4.229928 4.411659 4.935315 11 H 3.838255 4.227361 4.161719 3.528130 3.688884 12 C 3.579018 4.413353 3.531819 3.135193 3.746377 13 H 4.025768 4.938672 3.694462 3.747891 4.528089 14 C 3.474199 4.362201 3.712133 2.527973 2.935803 15 H 4.429701 5.368408 4.571865 3.441147 3.819449 16 H 3.741582 4.444462 4.232047 2.676092 2.677307 6 7 8 9 10 6 C 0.000000 7 H 1.085800 0.000000 8 H 1.084374 1.752031 0.000000 9 C 3.472948 4.428750 3.740247 0.000000 10 H 4.361162 5.367601 4.443312 1.073465 0.000000 11 H 3.710014 4.570183 4.229846 1.074309 1.824747 12 C 2.527942 3.441127 2.676135 1.315602 2.091307 13 H 2.936927 3.820301 2.678895 2.072143 2.415348 14 C 1.557685 2.166801 2.172378 2.505866 3.486140 15 H 2.166825 2.390988 2.568345 3.263363 4.153759 16 H 2.172330 2.568249 3.055265 2.657173 3.724666 11 12 13 14 15 11 H 0.000000 12 C 2.091676 0.000000 13 H 3.041470 1.077065 0.000000 14 C 2.765674 1.507671 2.195692 0.000000 15 H 3.619784 2.132061 2.464657 1.085788 0.000000 16 H 2.484393 2.141838 3.066051 1.084377 1.752011 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): 5.1353835 2.5500985 1.9290716 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 220.9680076338 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= 9.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000006 0.000154 0.000002 Rot= 1.000000 0.000000 -0.000187 -0.000001 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=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) = -231.690817552 A.U. after 10 cycles NFock= 10 Conv=0.16D-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= 3.95D-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= 8.66D-04 5.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-06 5.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.39D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000587454 0.000366829 -0.000196210 2 1 -0.000056348 0.000018400 -0.000019088 3 1 -0.000121463 0.000082793 0.000070710 4 6 -0.000068032 -0.000274827 -0.000026742 5 1 0.000060762 -0.000069078 -0.000078341 6 6 -0.000012611 -0.000101006 0.000041300 7 1 0.000000742 -0.000009964 0.000010175 8 1 -0.000007124 -0.000002750 0.000005804 9 6 0.000596622 0.000370448 0.000195660 10 1 0.000057137 0.000017694 0.000019019 11 1 0.000126647 0.000084902 -0.000078156 12 6 0.000060978 -0.000291133 0.000025596 13 1 -0.000065351 -0.000071879 0.000084922 14 6 0.000009094 -0.000106369 -0.000039364 15 1 -0.000000601 -0.000010368 -0.000009662 16 1 0.000007000 -0.000003692 -0.000005623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596622 RMS 0.000167100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000098 at pt 13 Maximum DWI gradient std dev = 0.098119168 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23352 NET REACTION COORDINATE UP TO THIS POINT = 12.07019 # OF POINTS ALONG THE PATH = 52 # 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 -1.886218 -1.099797 -0.345799 2 1 0 -2.451838 -1.879463 0.128007 3 1 0 -1.614814 -1.264292 -1.372218 4 6 0 -1.538869 -0.005600 0.296711 5 1 0 -1.820675 0.118852 1.328816 6 6 0 -0.719667 1.117509 -0.286834 7 1 0 -1.186396 2.068369 -0.047745 8 1 0 -0.679422 1.033246 -1.367225 9 6 0 1.876463 -1.114531 0.347602 10 1 0 2.435977 -1.899526 -0.124651 11 1 0 1.602260 -1.275645 1.373823 12 6 0 1.539417 -0.018034 -0.296488 13 1 0 1.823646 0.102936 -1.328347 14 6 0 0.728906 1.112520 0.284826 15 1 0 1.202921 2.059298 0.043922 16 1 0 0.687967 1.030682 1.365379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074363 1.824752 0.000000 4 C 1.315574 2.091252 2.091745 0.000000 5 H 2.072133 2.415279 3.041554 1.077099 0.000000 6 C 2.506144 3.486308 2.766283 1.507644 2.195417 7 H 3.258199 4.149411 3.611703 2.131721 2.469381 8 H 2.655097 3.723044 2.480659 2.141620 3.067117 9 C 3.826067 4.400856 3.894769 3.591213 4.019060 10 H 4.401119 4.894382 4.285891 4.423110 4.930061 11 H 3.893263 4.283965 4.229708 3.555260 3.696367 12 C 3.592717 4.424390 3.558023 3.134946 3.735046 13 H 4.021823 4.932610 3.700574 3.736189 4.510193 14 C 3.482945 4.369632 3.726668 2.528466 2.928763 15 H 4.435599 5.373841 4.581630 3.441674 3.815549 16 H 3.754130 4.456277 4.250194 2.678569 2.669466 6 7 8 9 10 6 C 0.000000 7 H 1.085879 0.000000 8 H 1.084419 1.752007 0.000000 9 C 3.482011 4.434891 3.753149 0.000000 10 H 4.368855 5.373239 4.455430 1.073451 0.000000 11 H 3.725092 4.580380 4.248575 1.074372 1.824756 12 C 2.528441 3.441658 2.678603 1.315582 2.091258 13 H 2.929599 3.816179 2.670644 2.072153 2.415303 14 C 1.557301 2.166249 2.172313 2.506109 3.486286 15 H 2.166267 2.391092 2.566580 3.258691 4.149835 16 H 2.172276 2.566506 3.055631 2.655246 3.723151 11 12 13 14 15 11 H 0.000000 12 C 2.091763 0.000000 13 H 3.041582 1.077104 0.000000 14 C 2.766223 1.507650 2.195460 0.000000 15 H 3.612472 2.131764 2.468962 1.085870 0.000000 16 H 2.480957 2.141630 3.067025 1.084421 1.751993 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): 5.1623543 2.5234365 1.9193305 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 220.7872862673 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= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000006 0.000172 0.000001 Rot= 1.000000 0.000000 -0.000199 -0.000001 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=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) = -231.690900431 A.U. after 10 cycles NFock= 10 Conv=0.16D-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= 3.92D-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= 8.05D-04 5.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-06 4.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-15 9.62D-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 -0.000512844 0.000361484 -0.000193196 2 1 -0.000048852 0.000014656 -0.000020997 3 1 -0.000115721 0.000086715 0.000088785 4 6 -0.000054222 -0.000289053 -0.000025237 5 1 0.000063176 -0.000074086 -0.000095298 6 6 -0.000017454 -0.000081639 0.000054249 7 1 0.000000991 -0.000010690 0.000013322 8 1 -0.000009266 0.000000709 0.000009008 9 6 0.000519914 0.000364416 0.000192462 10 1 0.000049444 0.000014062 0.000020998 11 1 0.000119908 0.000088280 -0.000095392 12 6 0.000048748 -0.000301996 0.000024793 13 1 -0.000066904 -0.000076184 0.000101189 14 6 0.000014769 -0.000085697 -0.000052920 15 1 -0.000000902 -0.000010934 -0.000012958 16 1 0.000009216 -0.000000042 -0.000008808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519914 RMS 0.000156720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 95 Maximum DWI gradient std dev = 0.119102540 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23355 NET REACTION COORDINATE UP TO THIS POINT = 12.30374 # OF POINTS ALONG THE PATH = 53 # 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 -1.903554 -1.093373 -0.352820 2 1 0 -2.468576 -1.874097 0.119927 3 1 0 -1.648408 -1.247829 -1.385013 4 6 0 -1.538165 -0.009694 0.297432 5 1 0 -1.804389 0.104871 1.334838 6 6 0 -0.720254 1.114986 -0.284862 7 1 0 -1.186865 2.065052 -0.042048 8 1 0 -0.683049 1.033670 -1.365634 9 6 0 1.894050 -1.108236 0.354632 10 1 0 2.452891 -1.894287 -0.116630 11 1 0 1.636570 -1.259306 1.386755 12 6 0 1.538512 -0.022263 -0.297265 13 1 0 1.806706 0.088813 -1.334548 14 6 0 0.729423 1.109879 0.282897 15 1 0 1.203423 2.055824 0.038340 16 1 0 0.691551 1.030875 1.363819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073438 0.000000 3 H 1.074421 1.824755 0.000000 4 C 1.315559 2.091212 2.091830 0.000000 5 H 2.072152 2.415257 3.041664 1.077132 0.000000 6 C 2.506325 3.486416 2.766712 1.507631 2.195247 7 H 3.253593 4.145589 3.604408 2.131485 2.473754 8 H 2.653250 3.721573 2.477404 2.141406 3.067999 9 C 3.862966 4.435553 3.949032 3.604187 4.013836 10 H 4.435749 4.927191 4.341354 4.433020 4.922178 11 H 3.947928 4.339936 4.298128 3.581494 3.701875 12 C 3.605299 4.433970 3.583526 3.133650 3.722219 13 H 4.015892 4.924078 3.704992 3.723067 4.490645 14 C 3.491565 4.376970 3.740961 2.528955 2.921785 15 H 4.441143 5.379080 4.590533 3.442353 3.812355 16 H 3.767472 4.469063 4.268955 2.681715 2.662337 6 7 8 9 10 6 C 0.000000 7 H 1.085960 0.000000 8 H 1.084465 1.751988 0.000000 9 C 3.490881 4.440624 3.766764 0.000000 10 H 4.376400 5.378639 4.468452 1.073438 0.000000 11 H 3.739811 4.589621 4.267788 1.074428 1.824760 12 C 2.528935 3.442339 2.681741 1.315566 2.091218 13 H 2.922396 3.812814 2.663193 2.072169 2.415278 14 C 1.556901 2.165665 2.172220 2.506299 3.486399 15 H 2.165679 2.391657 2.564121 3.253963 4.145909 16 H 2.172192 2.564065 3.056050 2.653348 3.721643 11 12 13 14 15 11 H 0.000000 12 C 2.091844 0.000000 13 H 3.041687 1.077136 0.000000 14 C 2.766668 1.507634 2.195278 0.000000 15 H 3.604986 2.131516 2.473440 1.085953 0.000000 16 H 2.477603 2.141412 3.067937 1.084466 1.751978 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): 5.1892811 2.4982824 1.9101413 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 220.6194757337 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000005 0.000186 0.000001 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=4722928. 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) = -231.690977485 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698846. 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= 3.91D-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= 7.48D-04 5.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-06 4.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-12 2.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-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 -0.000453440 0.000355759 -0.000187864 2 1 -0.000042782 0.000012136 -0.000022715 3 1 -0.000110384 0.000089020 0.000105286 4 6 -0.000045326 -0.000297954 -0.000025360 5 1 0.000064332 -0.000077186 -0.000110828 6 6 -0.000020668 -0.000066527 0.000062368 7 1 0.000001727 -0.000012031 0.000015111 8 1 -0.000010786 0.000003094 0.000012330 9 6 0.000459020 0.000357861 0.000187042 10 1 0.000043226 0.000011638 0.000022752 11 1 0.000113714 0.000090050 -0.000110881 12 6 0.000040947 -0.000307976 0.000025373 13 1 -0.000067315 -0.000078639 0.000115851 14 6 0.000018641 -0.000069567 -0.000061469 15 1 -0.000001692 -0.000012173 -0.000014852 16 1 0.000010785 0.000002495 -0.000012144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459020 RMS 0.000148949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 15 Maximum DWI gradient std dev = 0.139143335 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23358 NET REACTION COORDINATE UP TO THIS POINT = 12.53732 # OF POINTS ALONG THE PATH = 54 # 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 -1.920417 -1.086802 -0.360028 2 1 0 -2.484386 -1.869083 0.111373 3 1 0 -1.681968 -1.230237 -1.397842 4 6 0 -1.537005 -0.014191 0.298124 5 1 0 -1.787177 0.089520 1.340682 6 6 0 -0.720957 1.112665 -0.282551 7 1 0 -1.187546 2.061663 -0.035201 8 1 0 -0.687261 1.034986 -1.363752 9 6 0 1.911120 -1.101788 0.361841 10 1 0 2.468846 -1.889389 -0.108125 11 1 0 1.670724 -1.241861 1.399672 12 6 0 1.537185 -0.026862 -0.297996 13 1 0 1.788952 0.073382 -1.340513 14 6 0 0.730070 1.107464 0.280621 15 1 0 1.204123 2.052306 0.031582 16 1 0 0.695739 1.032004 1.361959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073425 0.000000 3 H 1.074472 1.824755 0.000000 4 C 1.315547 2.091179 2.091910 0.000000 5 H 2.072174 2.415249 3.041767 1.077158 0.000000 6 C 2.506465 3.486500 2.767058 1.507622 2.195117 7 H 3.248915 4.141744 3.596923 2.131290 2.478298 8 H 2.651437 3.720116 2.474235 2.141184 3.068824 9 C 3.898973 4.468998 4.002907 3.616143 4.006837 10 H 4.469142 4.958135 4.396261 4.441649 4.912113 11 H 4.002110 4.395232 4.366551 3.606953 3.705825 12 C 3.616951 4.442341 3.608423 3.131479 3.708125 13 H 4.008341 4.913508 3.708098 3.708745 4.469650 14 C 3.500045 4.384199 3.754998 2.529435 2.914870 15 H 4.446359 5.384121 4.598681 3.443143 3.809744 16 H 3.781383 4.482574 4.288092 2.685407 2.655861 6 7 8 9 10 6 C 0.000000 7 H 1.086041 0.000000 8 H 1.084511 1.751970 0.000000 9 C 3.499553 4.445986 3.780880 0.000000 10 H 4.383788 5.383803 4.482140 1.073425 0.000000 11 H 3.754172 4.598026 4.287265 1.074478 1.824758 12 C 2.529420 3.443132 2.685427 1.315552 2.091183 13 H 2.915310 3.810071 2.656474 2.072187 2.415265 14 C 1.556492 2.165061 2.172105 2.506446 3.486487 15 H 2.165072 2.392619 2.561099 3.249189 4.141981 16 H 2.172084 2.561058 3.056501 2.651501 3.720161 11 12 13 14 15 11 H 0.000000 12 C 2.091921 0.000000 13 H 3.041785 1.077162 0.000000 14 C 2.767027 1.507624 2.195139 0.000000 15 H 3.597350 2.131313 2.478066 1.086036 0.000000 16 H 2.474365 2.141187 3.068783 1.084512 1.751963 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): 5.2163639 2.4744361 1.9014069 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 220.4630315859 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= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000004 0.000198 0.000001 Rot= 1.000000 -0.000001 -0.000214 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=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) = -231.691049837 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 3.48D-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= 6.93D-04 4.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-06 4.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-08 4.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-10 3.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 2.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405966 0.000349818 -0.000180740 2 1 -0.000037912 0.000010522 -0.000024132 3 1 -0.000105121 0.000089867 0.000119668 4 6 -0.000040081 -0.000302701 -0.000026813 5 1 0.000064249 -0.000078630 -0.000124389 6 6 -0.000022645 -0.000054985 0.000066933 7 1 0.000002666 -0.000013601 0.000015937 8 1 -0.000011787 0.000004662 0.000015402 9 6 0.000410515 0.000351101 0.000179892 10 1 0.000038246 0.000010108 0.000024183 11 1 0.000107746 0.000090420 -0.000124231 12 6 0.000036439 -0.000310302 0.000027110 13 1 -0.000066611 -0.000079534 0.000128508 14 6 0.000021125 -0.000057250 -0.000066330 15 1 -0.000002680 -0.000013679 -0.000015751 16 1 0.000011816 0.000004183 -0.000015247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410515 RMS 0.000142896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 13 Maximum DWI gradient std dev = 0.157461857 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23360 NET REACTION COORDINATE UP TO THIS POINT = 12.77092 # OF POINTS ALONG THE PATH = 55 # 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 -1.936888 -1.080097 -0.367320 2 1 0 -2.499456 -1.864327 0.102487 3 1 0 -1.715460 -1.211704 -1.410506 4 6 0 -1.535484 -0.019020 0.298738 5 1 0 -1.769255 0.073042 1.346206 6 6 0 -0.721740 1.110495 -0.279993 7 1 0 -1.188382 2.058196 -0.027474 8 1 0 -0.691899 1.037005 -1.361644 9 6 0 1.927761 -1.095201 0.369130 10 1 0 2.484033 -1.884740 -0.099278 11 1 0 1.704708 -1.223495 1.412387 12 6 0 1.535527 -0.031765 -0.298634 13 1 0 1.770580 0.056876 -1.346114 14 6 0 0.730807 1.105219 0.278089 15 1 0 1.204966 2.048735 0.023921 16 1 0 0.700367 1.033872 1.359868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073414 0.000000 3 H 1.074518 1.824750 0.000000 4 C 1.315539 2.091151 2.091985 0.000000 5 H 2.072198 2.415249 3.041863 1.077178 0.000000 6 C 2.506572 3.486564 2.767336 1.507618 2.195022 7 H 3.244171 4.137873 3.589267 2.131132 2.482992 8 H 2.649679 3.718691 2.471185 2.140956 3.069589 9 C 3.934221 4.501433 4.056320 3.627283 3.998424 10 H 4.501537 4.987613 4.450622 4.449252 4.900285 11 H 4.055754 4.449887 4.434683 3.631779 3.708612 12 C 3.627862 4.449749 3.632827 3.128598 3.692976 13 H 3.999509 4.901293 3.710245 3.693421 4.447391 14 C 3.508384 4.391314 3.768780 2.529904 2.908019 15 H 4.451282 5.388967 4.606184 3.444010 3.807597 16 H 3.795676 4.496602 4.307412 2.689536 2.649984 6 7 8 9 10 6 C 0.000000 7 H 1.086121 0.000000 8 H 1.084556 1.751952 0.000000 9 C 3.508035 4.451018 3.795325 0.000000 10 H 4.391021 5.388742 4.496299 1.073413 0.000000 11 H 3.768197 4.605721 4.306835 1.074522 1.824753 12 C 2.529893 3.444001 2.689550 1.315543 2.091154 13 H 2.908331 3.807828 2.650414 2.072208 2.415262 14 C 1.556077 2.164445 2.171973 2.506559 3.486555 15 H 2.164452 2.393919 2.557633 3.244370 4.138045 16 H 2.171957 2.557603 3.056965 2.649719 3.718718 11 12 13 14 15 11 H 0.000000 12 C 2.091994 0.000000 13 H 3.041877 1.077182 0.000000 14 C 2.767314 1.507619 2.195037 0.000000 15 H 3.589578 2.131148 2.482824 1.086117 0.000000 16 H 2.471268 2.140958 3.069562 1.084556 1.751948 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): 5.2438247 2.4516876 1.8930274 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 220.3162785252 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000003 0.000207 0.000000 Rot= 1.000000 -0.000001 -0.000218 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=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) = -231.691118250 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 3.96D-02 3.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-04 4.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-06 3.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-08 4.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-10 2.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 2.22D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 9.03D-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 -0.000367353 0.000343802 -0.000172241 2 1 -0.000034014 0.000009531 -0.000025197 3 1 -0.000099751 0.000089499 0.000131891 4 6 -0.000037512 -0.000304386 -0.000029301 5 1 0.000063061 -0.000078731 -0.000135916 6 6 -0.000023698 -0.000046278 0.000068956 7 1 0.000003619 -0.000015136 0.000016106 8 1 -0.000012364 0.000005631 0.000018022 9 6 0.000371198 0.000344365 0.000171404 10 1 0.000034268 0.000009185 0.000025248 11 1 0.000101819 0.000089660 -0.000135504 12 6 0.000034359 -0.000310056 0.000029764 13 1 -0.000064929 -0.000079192 0.000139190 14 6 0.000022560 -0.000047963 -0.000068549 15 1 -0.000003675 -0.000015175 -0.000015971 16 1 0.000012411 0.000005246 -0.000017903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371198 RMS 0.000137922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.173921662 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23361 NET REACTION COORDINATE UP TO THIS POINT = 13.00453 # OF POINTS ALONG THE PATH = 56 # 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 -1.953046 -1.073262 -0.374618 2 1 0 -2.513954 -1.859745 0.093376 3 1 0 -1.748870 -1.192376 -1.422854 4 6 0 -1.533686 -0.024122 0.299235 5 1 0 -1.750802 0.055636 1.351302 6 6 0 -0.722575 1.108430 -0.277259 7 1 0 -1.189326 2.054644 -0.019088 8 1 0 -0.696833 1.039567 -1.359364 9 6 0 1.944060 -1.088481 0.376420 10 1 0 2.498626 -1.880260 -0.090199 11 1 0 1.738527 -1.204353 1.424758 12 6 0 1.533614 -0.036916 -0.299144 13 1 0 1.751751 0.039487 -1.351252 14 6 0 0.731605 1.103096 0.275376 15 1 0 1.205908 2.045098 0.015583 16 1 0 0.705302 1.036311 1.357597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073402 0.000000 3 H 1.074558 1.824743 0.000000 4 C 1.315535 2.091127 2.092059 0.000000 5 H 2.072224 2.415256 3.041953 1.077194 0.000000 6 C 2.506654 3.486613 2.767558 1.507621 2.194957 7 H 3.239361 4.133972 3.581450 2.131005 2.487822 8 H 2.647988 3.717310 2.468275 2.140726 3.070290 9 C 3.968844 4.533083 4.109247 3.637792 3.988910 10 H 4.533158 5.015982 4.504483 4.456057 4.887050 11 H 4.108850 4.503966 4.502330 3.656108 3.710578 12 C 3.638201 4.456409 3.656844 3.125148 3.676945 13 H 3.989680 4.887767 3.711733 3.677261 4.424018 14 C 3.516585 4.398317 3.782318 2.530362 2.901229 15 H 4.455941 5.393628 4.613139 3.444925 3.805816 16 H 3.810207 4.510987 4.326767 2.694015 2.644657 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084599 1.751933 0.000000 9 C 3.516342 4.455757 3.809967 0.000000 10 H 4.398113 5.393470 4.510779 1.073402 0.000000 11 H 3.781911 4.612817 4.326371 1.074561 1.824745 12 C 2.530353 3.444918 2.694026 1.315538 2.091129 13 H 2.901447 3.805976 2.644955 2.072232 2.415265 14 C 1.555658 2.163823 2.171829 2.506644 3.486606 15 H 2.163828 2.395505 2.553820 3.239504 4.134095 16 H 2.171818 2.553798 3.057429 2.648012 3.717326 11 12 13 14 15 11 H 0.000000 12 C 2.092065 0.000000 13 H 3.041964 1.077196 0.000000 14 C 2.767543 1.507621 2.194967 0.000000 15 H 3.581673 2.131015 2.487701 1.086197 0.000000 16 H 2.468327 2.140727 3.070273 1.084599 1.751930 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): 5.2718767 2.4298460 1.8849132 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 220.1776589695 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000003 0.000215 0.000000 Rot= 1.000000 -0.000001 -0.000220 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) = -231.691183219 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 3.99D-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= 5.94D-04 4.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-06 3.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-08 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.15D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334950 0.000337715 -0.000162662 2 1 -0.000030864 0.000008940 -0.000025909 3 1 -0.000094179 0.000088153 0.000142192 4 6 -0.000036924 -0.000303826 -0.000032541 5 1 0.000060947 -0.000077770 -0.000145609 6 6 -0.000024065 -0.000039710 0.000069163 7 1 0.000004490 -0.000016500 0.000015829 8 1 -0.000012604 0.000006168 0.000020134 9 6 0.000338317 0.000337697 0.000161858 10 1 0.000031061 0.000008650 0.000025953 11 1 0.000095821 0.000088011 -0.000144987 12 6 0.000034092 -0.000308005 0.000033091 13 1 -0.000062432 -0.000077892 0.000148151 14 6 0.000023210 -0.000040969 -0.000068887 15 1 -0.000004579 -0.000016514 -0.000015727 16 1 0.000012660 0.000005853 -0.000020049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338317 RMS 0.000133584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000179 at pt 17 Maximum DWI gradient std dev = 0.188818838 at pt 185 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 13.23814 # OF POINTS ALONG THE PATH = 57 # 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 -1.968958 -1.066297 -0.381864 2 1 0 -2.528020 -1.855268 0.084122 3 1 0 -1.782195 -1.172366 -1.434774 4 6 0 -1.531678 -0.029451 0.299584 5 1 0 -1.731958 0.037458 1.355888 6 6 0 -0.723442 1.106434 -0.274408 7 1 0 -1.190342 2.050998 -0.010215 8 1 0 -0.701963 1.042546 -1.356952 9 6 0 1.960092 -1.081630 0.383657 10 1 0 2.512771 -1.875881 -0.080971 11 1 0 1.772200 -1.184543 1.436682 12 6 0 1.531510 -0.042276 -0.299499 13 1 0 1.732589 0.021362 -1.355856 14 6 0 0.732440 1.101053 0.272540 15 1 0 1.206914 2.041383 0.006747 16 1 0 0.710444 1.039187 1.355191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073391 0.000000 3 H 1.074593 1.824735 0.000000 4 C 1.315536 2.091107 2.092131 0.000000 5 H 2.072252 2.415267 3.042038 1.077204 0.000000 6 C 2.506714 3.486649 2.767731 1.507629 2.194921 7 H 3.234485 4.130036 3.573476 2.130904 2.492775 8 H 2.646373 3.715979 2.465520 2.140494 3.070927 9 C 4.002960 4.564140 4.161686 3.647822 3.978546 10 H 4.564193 5.043535 4.557899 4.462252 4.872695 11 H 4.161413 4.557541 4.569369 3.680060 3.711999 12 C 3.648106 4.462497 3.680569 3.121248 3.660176 13 H 3.979085 4.873199 3.712805 3.660397 4.399648 14 C 3.524657 4.405216 3.795622 2.530811 2.894501 15 H 4.460365 5.398111 4.619625 3.445866 3.804322 16 H 3.824869 4.525608 4.346047 2.698779 2.639846 6 7 8 9 10 6 C 0.000000 7 H 1.086276 0.000000 8 H 1.084640 1.751910 0.000000 9 C 3.524489 4.460238 3.824706 0.000000 10 H 4.405076 5.398002 4.525468 1.073391 0.000000 11 H 3.795343 4.619404 4.345779 1.074596 1.824736 12 C 2.530804 3.445861 2.698786 1.315538 2.091109 13 H 2.894650 3.804431 2.640050 2.072258 2.415274 14 C 1.555240 2.163200 2.171676 2.506708 3.486644 15 H 2.163204 2.397335 2.549737 3.234586 4.130123 16 H 2.171668 2.549722 3.057879 2.646387 3.715988 11 12 13 14 15 11 H 0.000000 12 C 2.092135 0.000000 13 H 3.042046 1.077206 0.000000 14 C 2.767721 1.507629 2.194928 0.000000 15 H 3.573634 2.130912 2.492690 1.086274 0.000000 16 H 2.465551 2.140494 3.070917 1.084640 1.751908 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): 5.3007089 2.4087521 1.8769896 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 220.0458449216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000002 0.000221 0.000000 Rot= 1.000000 -0.000001 -0.000221 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) = -231.691245022 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 4.02D-02 3.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-04 4.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-06 3.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306571 0.000331424 -0.000152176 2 1 -0.000028258 0.000008595 -0.000026292 3 1 -0.000088344 0.000086010 0.000150900 4 6 -0.000037848 -0.000301533 -0.000036274 5 1 0.000058064 -0.000075961 -0.000153760 6 6 -0.000023918 -0.000034682 0.000068039 7 1 0.000005245 -0.000017639 0.000015234 8 1 -0.000012576 0.000006390 0.000021766 9 6 0.000309613 0.000330967 0.000151415 10 1 0.000028414 0.000008349 0.000026326 11 1 0.000089666 0.000085648 -0.000153025 12 6 0.000035227 -0.000304592 0.000036860 13 1 -0.000059260 -0.000075836 0.000155698 14 6 0.000023271 -0.000035633 -0.000067850 15 1 -0.000005360 -0.000017637 -0.000015155 16 1 0.000012635 0.000006128 -0.000021709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331424 RMS 0.000129570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000183 at pt 19 Maximum DWI gradient std dev = 0.202683635 at pt 184 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 13.47176 # OF POINTS ALONG THE PATH = 58 # 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 -1.984681 -1.059205 -0.389017 2 1 0 -2.541767 -1.850842 0.074783 3 1 0 -1.815435 -1.151760 -1.446187 4 6 0 -1.529515 -0.034970 0.299763 5 1 0 -1.712836 0.018631 1.359905 6 6 0 -0.724324 1.104476 -0.271482 7 1 0 -1.191400 2.047253 -0.000988 8 1 0 -0.707215 1.045841 -1.354440 9 6 0 1.975916 -1.074650 0.390798 10 1 0 2.526584 -1.871550 -0.071652 11 1 0 1.805740 -1.164150 1.448084 12 6 0 1.529263 -0.047813 -0.299679 13 1 0 1.713191 0.002614 -1.359874 14 6 0 0.733295 1.099059 0.269626 15 1 0 1.207957 2.037580 -0.002454 16 1 0 0.715713 1.042396 1.352682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074625 1.824726 0.000000 4 C 1.315541 2.091091 2.092202 0.000000 5 H 2.072283 2.415283 3.042120 1.077210 0.000000 6 C 2.506756 3.486674 2.767861 1.507644 2.194912 7 H 3.229541 4.126060 3.565347 2.130827 2.497845 8 H 2.644840 3.714705 2.462929 2.140261 3.071499 9 C 4.036667 4.594758 4.213645 3.657496 3.967534 10 H 4.594794 5.070508 4.610919 4.467989 4.857451 11 H 4.213459 4.610674 4.635715 3.703730 3.713102 12 C 3.657690 4.468156 3.704076 3.116989 3.642780 13 H 3.967906 4.857799 3.713654 3.642932 4.374370 14 C 3.532606 4.412018 3.808703 2.531253 2.887835 15 H 4.464576 5.402427 4.625705 3.446818 3.803052 16 H 3.839578 4.540377 4.365168 2.703776 2.635526 6 7 8 9 10 6 C 0.000000 7 H 1.086350 0.000000 8 H 1.084679 1.751883 0.000000 9 C 3.532492 4.464490 3.839470 0.000000 10 H 4.411923 5.402353 4.540283 1.073380 0.000000 11 H 3.808515 4.625556 4.364990 1.074627 1.824727 12 C 2.531248 3.446814 2.703781 1.315543 2.091092 13 H 2.887936 3.803126 2.635662 2.072287 2.415288 14 C 1.554825 2.162581 2.171518 2.506752 3.486671 15 H 2.162584 2.399377 2.545446 3.229611 4.126121 16 H 2.171513 2.545435 3.058308 2.644848 3.714709 11 12 13 14 15 11 H 0.000000 12 C 2.092205 0.000000 13 H 3.042126 1.077211 0.000000 14 C 2.767854 1.507644 2.194916 0.000000 15 H 3.565457 2.130832 2.497786 1.086349 0.000000 16 H 2.462946 2.140261 3.071493 1.084679 1.751882 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): 5.3304824 2.3882795 1.8691971 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 219.9197526401 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= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000002 0.000227 0.000000 Rot= 1.000000 -0.000001 -0.000222 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) = -231.691303770 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 4.04D-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= 5.90D-04 4.11D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-06 3.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.99D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280463 0.000324690 -0.000140848 2 1 -0.000026021 0.000008390 -0.000026375 3 1 -0.000082189 0.000083188 0.000158332 4 6 -0.000039986 -0.000297767 -0.000040270 5 1 0.000054531 -0.000073441 -0.000160648 6 6 -0.000023374 -0.000030712 0.000065880 7 1 0.000005883 -0.000018543 0.000014397 8 1 -0.000012331 0.000006374 0.000022978 9 6 0.000283278 0.000323928 0.000140134 10 1 0.000026148 0.000008180 0.000026400 11 1 0.000083274 0.000082676 -0.000159927 12 6 0.000037509 -0.000300004 0.000040862 13 1 -0.000055511 -0.000073145 0.000162106 14 6 0.000022877 -0.000031439 -0.000065747 15 1 -0.000006016 -0.000018529 -0.000014333 16 1 0.000012390 0.000006152 -0.000022942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324690 RMS 0.000125652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000193 at pt 21 Maximum DWI gradient std dev = 0.216985377 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 13.70538 # OF POINTS ALONG THE PATH = 59 # 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 -2.000256 -1.051984 -0.396045 2 1 0 -2.555284 -1.846423 0.065401 3 1 0 -1.848587 -1.130624 -1.457032 4 6 0 -1.527240 -0.040652 0.299756 5 1 0 -1.693525 -0.000751 1.363308 6 6 0 -0.725209 1.102533 -0.268514 7 1 0 -1.192481 2.043404 0.008492 8 1 0 -0.712531 1.049375 -1.351853 9 6 0 1.991583 -1.067542 0.397814 10 1 0 2.540159 -1.867225 -0.062287 11 1 0 1.839158 -1.143238 1.458908 12 6 0 1.526915 -0.053501 -0.299669 13 1 0 1.693635 -0.016666 -1.363265 14 6 0 0.734157 1.097087 0.266668 15 1 0 1.209016 2.033683 -0.011913 16 1 0 0.721051 1.045855 1.350095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073370 0.000000 3 H 1.074653 1.824716 0.000000 4 C 1.315551 2.091078 2.092273 0.000000 5 H 2.072317 2.415304 3.042198 1.077212 0.000000 6 C 2.506781 3.486691 2.767949 1.507665 2.194929 7 H 3.224527 4.122041 3.557061 2.130771 2.503026 8 H 2.643391 3.713489 2.460505 2.140028 3.072005 9 C 4.070041 4.625057 4.265130 3.666911 3.956039 10 H 4.625082 5.097085 4.663581 4.473386 4.841501 11 H 4.265006 4.663416 4.701311 3.727193 3.714063 12 C 3.667041 4.473499 3.727425 3.112449 3.624846 13 H 3.956290 4.841737 3.714436 3.624949 4.348254 14 C 3.540439 4.418731 3.821571 2.531691 2.881234 15 H 4.468593 5.406585 4.631430 3.447768 3.801960 16 H 3.854276 4.555226 4.384069 2.708971 2.631680 6 7 8 9 10 6 C 0.000000 7 H 1.086422 0.000000 8 H 1.084716 1.751851 0.000000 9 C 3.540364 4.468536 3.854206 0.000000 10 H 4.418667 5.406536 4.555165 1.073370 0.000000 11 H 3.821446 4.631331 4.383953 1.074655 1.824717 12 C 2.531689 3.447765 2.708974 1.315553 2.091079 13 H 2.881301 3.802009 2.631770 2.072320 2.415308 14 C 1.554413 2.161968 2.171357 2.506778 3.486689 15 H 2.161970 2.401604 2.540992 3.224574 4.122082 16 H 2.171353 2.540985 3.058707 2.643395 3.713491 11 12 13 14 15 11 H 0.000000 12 C 2.092275 0.000000 13 H 3.042203 1.077213 0.000000 14 C 2.767944 1.507665 2.194932 0.000000 15 H 3.557136 2.130774 2.502986 1.086421 0.000000 16 H 2.460515 2.140028 3.072001 1.084716 1.751850 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): 5.3613337 2.3683288 1.8614889 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 219.7985051331 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= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000002 0.000232 0.000000 Rot= 1.000000 -0.000001 -0.000221 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) = -231.691359426 A.U. after 10 cycles NFock= 10 Conv=0.18D-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= 4.07D-02 3.32D-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= 6.10D-04 4.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-06 3.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-08 3.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-12 1.91D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255231 0.000317218 -0.000128668 2 1 -0.000024009 0.000008252 -0.000026178 3 1 -0.000075655 0.000079748 0.000164741 4 6 -0.000043171 -0.000292601 -0.000044329 5 1 0.000050424 -0.000070289 -0.000166491 6 6 -0.000022506 -0.000027423 0.000062843 7 1 0.000006416 -0.000019217 0.000013351 8 1 -0.000011903 0.000006169 0.000023830 9 6 0.000257881 0.000316268 0.000128001 10 1 0.000024116 0.000008071 0.000026194 11 1 0.000076564 0.000079143 -0.000165927 12 6 0.000040800 -0.000294250 0.000044910 13 1 -0.000051242 -0.000069881 0.000167577 14 6 0.000022118 -0.000027989 -0.000062748 15 1 -0.000006562 -0.000019194 -0.000013297 16 1 0.000011960 0.000005977 -0.000023810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317218 RMS 0.000121653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 21 Maximum DWI gradient std dev = 0.230061255 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 13.93901 # OF POINTS ALONG THE PATH = 60 # 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 -2.015721 -1.044634 -0.402927 2 1 0 -2.568644 -1.841978 0.056007 3 1 0 -1.881649 -1.109012 -1.467264 4 6 0 -1.524890 -0.046473 0.299551 5 1 0 -1.674101 -0.020611 1.366063 6 6 0 -0.726090 1.100586 -0.265530 7 1 0 -1.193568 2.039446 0.018142 8 1 0 -0.717866 1.053087 -1.349210 9 6 0 2.007129 -1.060304 0.404683 10 1 0 2.553569 -1.862872 -0.052908 11 1 0 1.872461 -1.121858 1.469114 12 6 0 1.524497 -0.059321 -0.299458 13 1 0 1.673988 -0.036409 -1.366000 14 6 0 0.735016 1.095115 0.263692 15 1 0 1.210078 2.029683 -0.021548 16 1 0 0.726411 1.049500 1.347450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073360 0.000000 3 H 1.074679 1.824707 0.000000 4 C 1.315566 2.091070 2.092344 0.000000 5 H 2.072354 2.415332 3.042275 1.077210 0.000000 6 C 2.506789 3.486699 2.767997 1.507694 2.194972 7 H 3.219438 4.117975 3.548616 2.130733 2.508314 8 H 2.642028 3.712333 2.458252 2.139797 3.072445 9 C 4.103145 4.655135 4.316150 3.676147 3.944194 10 H 4.655152 5.123414 4.715917 4.478544 4.824997 11 H 4.316069 4.715809 4.766112 3.750509 3.715032 12 C 3.676233 4.478619 3.750661 3.107690 3.606451 13 H 3.944361 4.825154 3.715278 3.606519 4.321356 14 C 3.548163 4.425361 3.834231 2.532131 2.874702 15 H 4.472433 5.410593 4.636840 3.448707 3.801008 16 H 3.868915 4.570105 4.402700 2.714334 2.628297 6 7 8 9 10 6 C 0.000000 7 H 1.086491 0.000000 8 H 1.084751 1.751813 0.000000 9 C 3.548114 4.472395 3.868870 0.000000 10 H 4.425320 5.410561 4.570066 1.073360 0.000000 11 H 3.834150 4.636775 4.402626 1.074680 1.824708 12 C 2.532129 3.448705 2.714336 1.315567 2.091070 13 H 2.874746 3.801039 2.628355 2.072356 2.415334 14 C 1.554007 2.161363 2.171194 2.506787 3.486698 15 H 2.161364 2.403993 2.536413 3.219470 4.118002 16 H 2.171192 2.536408 3.059072 2.642030 3.712333 11 12 13 14 15 11 H 0.000000 12 C 2.092345 0.000000 13 H 3.042278 1.077211 0.000000 14 C 2.767994 1.507694 2.194974 0.000000 15 H 3.548667 2.130735 2.508287 1.086491 0.000000 16 H 2.458257 2.139797 3.072443 1.084751 1.751812 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): 5.3933813 2.3488205 1.8538274 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 219.6813746331 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000001 0.000236 0.000000 Rot= 1.000000 -0.000001 -0.000221 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) = -231.691411828 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=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= 4.09D-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= 6.30D-04 4.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-06 3.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-12 1.82D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229760 0.000308684 -0.000115573 2 1 -0.000022109 0.000008129 -0.000025708 3 1 -0.000068676 0.000075706 0.000170302 4 6 -0.000047322 -0.000285988 -0.000048273 5 1 0.000045781 -0.000066534 -0.000171428 6 6 -0.000021353 -0.000024531 0.000058994 7 1 0.000006856 -0.000019666 0.000012109 8 1 -0.000011311 0.000005800 0.000024367 9 6 0.000232280 0.000307644 0.000114952 10 1 0.000022201 0.000007972 0.000025717 11 1 0.000069454 0.000075053 -0.000171178 12 6 0.000045036 -0.000287227 0.000048831 13 1 -0.000046476 -0.000066060 0.000172231 14 6 0.000021047 -0.000024980 -0.000058925 15 1 -0.000007010 -0.000019635 -0.000012062 16 1 0.000011364 0.000005631 -0.000024357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308684 RMS 0.000117438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 21 Maximum DWI gradient std dev = 0.245100953 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 14.17263 # OF POINTS ALONG THE PATH = 61 # 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 -2.031103 -1.037156 -0.409642 2 1 0 -2.581908 -1.837476 0.046628 3 1 0 -1.914615 -1.086971 -1.476851 4 6 0 -1.522495 -0.052416 0.299137 5 1 0 -1.654629 -0.040883 1.368145 6 6 0 -0.726958 1.098617 -0.262552 7 1 0 -1.194647 2.035375 0.027896 8 1 0 -0.723182 1.056922 -1.346528 9 6 0 2.022587 -1.052938 0.411385 10 1 0 2.566880 -1.858462 -0.043541 11 1 0 1.905651 -1.100054 1.478668 12 6 0 1.522041 -0.065255 -0.299037 13 1 0 1.654310 -0.056551 -1.368056 14 6 0 0.735865 1.093127 0.260721 15 1 0 1.211129 2.025577 -0.031289 16 1 0 0.731756 1.053275 1.344764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073350 0.000000 3 H 1.074702 1.824699 0.000000 4 C 1.315585 2.091066 2.092414 0.000000 5 H 2.072395 2.415367 3.042350 1.077205 0.000000 6 C 2.506782 3.486699 2.768004 1.507730 2.195042 7 H 3.214272 4.113857 3.540009 2.130711 2.513703 8 H 2.640752 3.711237 2.456170 2.139566 3.072819 9 C 4.136029 4.685074 4.366710 3.685275 3.932120 10 H 4.685085 5.149620 4.767953 4.483550 4.808076 11 H 4.366658 4.767884 4.830083 3.773728 3.716134 12 C 3.685329 4.483597 3.773825 3.102769 3.587663 13 H 3.932227 4.808177 3.716293 3.587707 4.293731 14 C 3.555784 4.431917 3.846690 2.532574 2.868245 15 H 4.476109 5.414460 4.641970 3.449628 3.800164 16 H 3.883456 4.584972 4.421023 2.719841 2.625369 6 7 8 9 10 6 C 0.000000 7 H 1.086558 0.000000 8 H 1.084784 1.751768 0.000000 9 C 3.555753 4.476085 3.883428 0.000000 10 H 4.431891 5.414440 4.584948 1.073350 0.000000 11 H 3.846639 4.641929 4.420977 1.074703 1.824699 12 C 2.532573 3.449627 2.719842 1.315585 2.091066 13 H 2.868273 3.800184 2.625406 2.072396 2.415369 14 C 1.553608 2.160768 2.171031 2.506781 3.486699 15 H 2.160768 2.406524 2.531740 3.214293 4.113875 16 H 2.171030 2.531737 3.059397 2.640753 3.711237 11 12 13 14 15 11 H 0.000000 12 C 2.092415 0.000000 13 H 3.042352 1.077206 0.000000 14 C 2.768002 1.507730 2.195043 0.000000 15 H 3.540042 2.130712 2.513685 1.086558 0.000000 16 H 2.456172 2.139566 3.072818 1.084784 1.751768 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): 5.4267332 2.3296879 1.8461812 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 219.5677226008 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000001 0.000240 0.000000 Rot= 1.000000 -0.000001 -0.000219 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722793. 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) = -231.691460704 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=4698686. 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= 6.48D-04 4.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-06 3.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-10 2.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-12 1.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203153 0.000298762 -0.000101485 2 1 -0.000020230 0.000007980 -0.000024958 3 1 -0.000061189 0.000071054 0.000175106 4 6 -0.000052408 -0.000277808 -0.000051934 5 1 0.000040616 -0.000062179 -0.000175521 6 6 -0.000019938 -0.000021817 0.000054348 7 1 0.000007212 -0.000019883 0.000010669 8 1 -0.000010565 0.000005283 0.000024612 9 6 0.000205559 0.000297715 0.000100908 10 1 0.000020312 0.000007843 0.000024962 11 1 0.000061862 0.000070387 -0.000175750 12 6 0.000050202 -0.000278773 0.000052465 13 1 -0.000041215 -0.000061675 0.000176112 14 6 0.000019693 -0.000022178 -0.000054296 15 1 -0.000007372 -0.000019845 -0.000010627 16 1 0.000010612 0.000005133 -0.000024609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298762 RMS 0.000112910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 23 Maximum DWI gradient std dev = 0.262289339 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 14.40625 # OF POINTS ALONG THE PATH = 62 # 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 -2.046430 -1.029549 -0.416177 2 1 0 -2.595135 -1.832889 0.037288 3 1 0 -1.947479 -1.064542 -1.485763 4 6 0 -1.520086 -0.058461 0.298509 5 1 0 -1.635176 -0.061504 1.369535 6 6 0 -0.727808 1.096612 -0.259600 7 1 0 -1.195709 2.031190 0.037689 8 1 0 -0.728446 1.060830 -1.343823 9 6 0 2.037986 -1.045444 0.417907 10 1 0 2.580151 -1.853966 -0.034211 11 1 0 1.938727 -1.077867 1.487546 12 6 0 1.519574 -0.071288 -0.298400 13 1 0 1.634661 -0.077033 -1.369416 14 6 0 0.736696 1.091105 0.257774 15 1 0 1.212160 2.021359 -0.041071 16 1 0 0.737050 1.057128 1.342055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073341 0.000000 3 H 1.074723 1.824691 0.000000 4 C 1.315608 2.091066 2.092484 0.000000 5 H 2.072440 2.415410 3.042424 1.077196 0.000000 6 C 2.506759 3.486693 2.767971 1.507775 2.195138 7 H 3.209026 4.109684 3.531236 2.130702 2.519189 8 H 2.639563 3.710202 2.454261 2.139337 3.073126 9 C 4.168741 4.714950 4.416815 3.694356 3.919930 10 H 4.714956 5.175822 4.819712 4.488484 4.790867 11 H 4.416783 4.819669 4.893194 3.796892 3.717486 12 C 3.694391 4.488513 3.796952 3.097741 3.568550 13 H 3.919998 4.790930 3.717585 3.568578 4.265433 14 C 3.563309 4.438406 3.858955 2.533028 2.861870 15 H 4.479638 5.418197 4.646853 3.450527 3.799401 16 H 3.897866 4.599790 4.439002 2.725471 2.622889 6 7 8 9 10 6 C 0.000000 7 H 1.086622 0.000000 8 H 1.084814 1.751716 0.000000 9 C 3.563290 4.479623 3.897850 0.000000 10 H 4.438390 5.418185 4.599776 1.073341 0.000000 11 H 3.858924 4.646828 4.438974 1.074724 1.824691 12 C 2.533027 3.450526 2.725472 1.315608 2.091067 13 H 2.861887 3.799414 2.622911 2.072441 2.415411 14 C 1.553216 2.160182 2.170869 2.506758 3.486692 15 H 2.160183 2.409177 2.527001 3.209039 4.109695 16 H 2.170868 2.526999 3.059679 2.639563 3.710202 11 12 13 14 15 11 H 0.000000 12 C 2.092485 0.000000 13 H 3.042425 1.077196 0.000000 14 C 2.767970 1.507774 2.195138 0.000000 15 H 3.531256 2.130703 2.519178 1.086622 0.000000 16 H 2.454262 2.139337 3.073126 1.084814 1.751716 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): 5.4614942 2.3108702 1.8385214 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 219.4569445943 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000001 0.000244 0.000000 Rot= 1.000000 -0.000001 -0.000218 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=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) = -231.691505682 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=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= 4.12D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-04 4.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-06 3.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-12 1.64D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174675 0.000287134 -0.000086327 2 1 -0.000018302 0.000007769 -0.000023910 3 1 -0.000053133 0.000065767 0.000179168 4 6 -0.000058418 -0.000267913 -0.000055154 5 1 0.000034935 -0.000057215 -0.000178756 6 6 -0.000018269 -0.000019106 0.000048895 7 1 0.000007487 -0.000019853 0.000009032 8 1 -0.000009667 0.000004628 0.000024570 9 6 0.000176972 0.000286150 0.000085790 10 1 0.000018376 0.000007651 0.000023909 11 1 0.000053721 0.000065113 -0.000179639 12 6 0.000056294 -0.000268704 0.000055654 13 1 -0.000035453 -0.000056707 0.000179187 14 6 0.000018073 -0.000019400 -0.000048855 15 1 -0.000007647 -0.000019809 -0.000008993 16 1 0.000009707 0.000004494 -0.000024571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287134 RMS 0.000108008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000190 at pt 23 Maximum DWI gradient std dev = 0.282891557 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 14.63988 # OF POINTS ALONG THE PATH = 63 # 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 -2.061731 -1.021812 -0.422516 2 1 0 -2.608383 -1.828188 0.028009 3 1 0 -1.980233 -1.041770 -1.493978 4 6 0 -1.517696 -0.064591 0.297658 5 1 0 -1.615808 -0.082412 1.370216 6 6 0 -0.728634 1.094554 -0.256694 7 1 0 -1.196742 2.026888 0.047458 8 1 0 -0.733623 1.064762 -1.341115 9 6 0 2.053356 -1.037820 0.424232 10 1 0 2.593442 -1.849357 -0.024943 11 1 0 1.971686 -1.055341 1.495724 12 6 0 1.517128 -0.077403 -0.297540 13 1 0 1.615105 -0.097796 -1.370065 14 6 0 0.737504 1.089031 0.254872 15 1 0 1.213161 2.017027 -0.050829 16 1 0 0.742257 1.061008 1.339342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073333 0.000000 3 H 1.074742 1.824684 0.000000 4 C 1.315635 2.091072 2.092553 0.000000 5 H 2.072488 2.415463 3.042496 1.077184 0.000000 6 C 2.506721 3.486679 2.767897 1.507827 2.195259 7 H 3.203694 4.105450 3.522292 2.130704 2.524768 8 H 2.638463 3.709230 2.452526 2.139109 3.073366 9 C 4.201330 4.744838 4.466474 3.703459 3.907743 10 H 4.744842 5.202138 4.871218 4.493430 4.773506 11 H 4.466455 4.871193 4.955418 3.820044 3.719201 12 C 3.703479 4.493448 3.820079 3.092666 3.549187 13 H 3.907784 4.773544 3.719260 3.549203 4.236529 14 C 3.570746 4.444839 3.871031 2.533496 2.855582 15 H 4.483036 5.421817 4.651525 3.451400 3.798695 16 H 3.912113 4.614524 4.456605 2.731202 2.620846 6 7 8 9 10 6 C 0.000000 7 H 1.086683 0.000000 8 H 1.084842 1.751656 0.000000 9 C 3.570735 4.483027 3.912103 0.000000 10 H 4.444830 5.421809 4.614516 1.073333 0.000000 11 H 3.871013 4.651510 4.456589 1.074743 1.824684 12 C 2.533495 3.451399 2.731202 1.315636 2.091072 13 H 2.855592 3.798702 2.620858 2.072489 2.415464 14 C 1.552833 2.159607 2.170709 2.506720 3.486679 15 H 2.159608 2.411927 2.522224 3.203702 4.105457 16 H 2.170708 2.522223 3.059916 2.638463 3.709230 11 12 13 14 15 11 H 0.000000 12 C 2.092554 0.000000 13 H 3.042497 1.077184 0.000000 14 C 2.767896 1.507827 2.195260 0.000000 15 H 3.522305 2.130704 2.524761 1.086683 0.000000 16 H 2.452526 2.139109 3.073366 1.084842 1.751656 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): 5.4977729 2.2923074 1.8308196 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 219.3484208700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000001 0.000247 0.000000 Rot= 1.000000 -0.000001 -0.000216 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=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) = -231.691546307 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 3.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-04 4.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-06 3.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-08 3.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-12 1.55D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-15 7.30D-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 -0.000143712 0.000273501 -0.000070045 2 1 -0.000016267 0.000007459 -0.000022535 3 1 -0.000044461 0.000059822 0.000182427 4 6 -0.000065325 -0.000256151 -0.000057775 5 1 0.000028741 -0.000051633 -0.000181049 6 6 -0.000016356 -0.000016251 0.000042630 7 1 0.000007673 -0.000019546 0.000007199 8 1 -0.000008620 0.000003845 0.000024228 9 6 0.000145895 0.000272640 0.000069549 10 1 0.000016333 0.000007358 0.000022531 11 1 0.000044975 0.000059203 -0.000182770 12 6 0.000063291 -0.000256844 0.000058241 13 1 -0.000029189 -0.000051141 0.000181361 14 6 0.000016200 -0.000016491 -0.000042600 15 1 -0.000007832 -0.000019496 -0.000007163 16 1 0.000008653 0.000003726 -0.000024231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273501 RMS 0.000102722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000193 at pt 19 Maximum DWI gradient std dev = 0.308524727 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 14.87350 # OF POINTS ALONG THE PATH = 64 # 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 -2.077035 -1.013946 -0.428643 2 1 0 -2.621720 -1.823341 0.018821 3 1 0 -2.012869 -1.018702 -1.501475 4 6 0 -1.515359 -0.070787 0.296581 5 1 0 -1.596602 -0.103538 1.370181 6 6 0 -0.729429 1.092423 -0.253856 7 1 0 -1.197738 2.022467 0.057130 8 1 0 -0.738672 1.068660 -1.338424 9 6 0 2.068728 -1.030067 0.430346 10 1 0 2.606821 -1.844603 -0.015764 11 1 0 2.004522 -1.032521 1.503183 12 6 0 1.514737 -0.083582 -0.296453 13 1 0 1.595715 -0.118773 -1.369996 14 6 0 0.738280 1.086887 0.252039 15 1 0 1.214122 2.012579 -0.060493 16 1 0 0.747337 1.064857 1.336646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073325 0.000000 3 H 1.074760 1.824676 0.000000 4 C 1.315666 2.091083 2.092621 0.000000 5 H 2.072541 2.415526 3.042567 1.077168 0.000000 6 C 2.506668 3.486660 2.767783 1.507888 2.195406 7 H 3.198272 4.101150 3.513174 2.130712 2.530433 8 H 2.637454 3.708322 2.450968 2.138884 3.073538 9 C 4.233848 4.774824 4.515695 3.712653 3.895689 10 H 4.774826 5.228699 4.922498 4.498483 4.756145 11 H 4.515684 4.922484 5.016731 3.843225 3.721397 12 C 3.712664 4.498493 3.843245 3.087609 3.529660 13 H 3.895712 4.756167 3.721430 3.529669 4.207100 14 C 3.578103 4.451227 3.882929 2.533985 2.849390 15 H 4.486323 5.425334 4.656024 3.452243 3.798019 16 H 3.926161 4.629135 4.473800 2.737008 2.619221 6 7 8 9 10 6 C 0.000000 7 H 1.086741 0.000000 8 H 1.084868 1.751588 0.000000 9 C 3.578097 4.486319 3.926156 0.000000 10 H 4.451221 5.425330 4.629131 1.073325 0.000000 11 H 3.882919 4.656016 4.473791 1.074760 1.824676 12 C 2.533985 3.452243 2.737008 1.315666 2.091083 13 H 2.849396 3.798023 2.619228 2.072541 2.415526 14 C 1.552459 2.159042 2.170551 2.506668 3.486660 15 H 2.159042 2.414746 2.517438 3.198276 4.101154 16 H 2.170551 2.517438 3.060104 2.637454 3.708322 11 12 13 14 15 11 H 0.000000 12 C 2.092622 0.000000 13 H 3.042567 1.077168 0.000000 14 C 2.767783 1.507888 2.195407 0.000000 15 H 3.513182 2.130712 2.530429 1.086741 0.000000 16 H 2.450968 2.138884 3.073538 1.084868 1.751588 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): 5.5356885 2.2739353 1.8230457 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 219.2414700489 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= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\qlochairoptfreqfrozenIRC80.chk" B after Tr= 0.000001 0.000250 0.000000 Rot= 1.000000 -0.000001 -0.000213 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=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) = -231.691582055 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=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 3.39D-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= 6.90D-04 4.90D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-06 3.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109738 0.000257589 -0.000052627 2 1 -0.000014069 0.000007009 -0.000020802 3 1 -0.000035143 0.000053205 0.000184745 4 6 -0.000073053 -0.000242397 -0.000059641 5 1 0.000022053 -0.000045437 -0.000182242 6 6 -0.000014212 -0.000013113 0.000035581 7 1 0.000007757 -0.000018922 0.000005188 8 1 -0.000007429 0.000002950 0.000023555 9 6 0.000111794 0.000256903 0.000052170 10 1 0.000014129 0.000006926 0.000020796 11 1 0.000035588 0.000052639 -0.000184992 12 6 0.000071123 -0.000243048 0.000060073 13 1 -0.000022436 -0.000044979 0.000182466 14 6 0.000014092 -0.000013305 -0.000035558 15 1 -0.000007911 -0.000018867 -0.000005154 16 1 0.000007454 0.000002846 -0.000023558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257589 RMS 0.000097102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000197 at pt 15 Maximum DWI gradient std dev = 0.341978410 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23362 NET REACTION COORDINATE UP TO THIS POINT = 15.10712 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001417 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.566782 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00562 0.16758 3 -0.01584 0.40088 4 -0.02453 0.63427 5 -0.03164 0.86756 6 -0.03722 1.10064 7 -0.04147 1.33334 8 -0.04472 1.56544 9 -0.04744 1.79671 10 -0.05022 2.02826 11 -0.05351 2.26104 12 -0.05741 2.49438 13 -0.06181 2.72788 14 -0.06655 2.96143 15 -0.07143 3.19500 16 -0.07631 3.42857 17 -0.08106 3.66214 18 -0.08556 3.89570 19 -0.08971 4.12924 20 -0.09346 4.36273 21 -0.09677 4.59613 22 -0.09966 4.82946 23 -0.10219 5.06277 24 -0.10441 5.29615 25 -0.10640 5.52962 26 -0.10819 5.76316 27 -0.10981 5.99673 28 -0.11128 6.23033 29 -0.11261 6.46394 30 -0.11382 6.69755 31 -0.11492 6.93117 32 -0.11592 7.16479 33 -0.11683 7.39841 34 -0.11766 7.63203 35 -0.11841 7.86565 36 -0.11909 8.09927 37 -0.11971 8.33290 38 -0.12027 8.56652 39 -0.12077 8.80015 40 -0.12123 9.03379 41 -0.12164 9.26742 42 -0.12201 9.50105 43 -0.12233 9.73467 44 -0.12262 9.96829 45 -0.12288 10.20190 46 -0.12310 10.43550 47 -0.12329 10.66908 48 -0.12346 10.90263 49 -0.12361 11.13616 50 -0.12373 11.36967 51 -0.12385 11.60316 52 -0.12395 11.83666 53 -0.12404 12.07019 54 -0.12412 12.30374 55 -0.12420 12.53732 56 -0.12427 12.77092 57 -0.12434 13.00453 58 -0.12440 13.23814 59 -0.12446 13.47176 60 -0.12452 13.70538 61 -0.12458 13.93901 62 -0.12463 14.17263 63 -0.12468 14.40625 64 -0.12472 14.63988 65 -0.12476 14.87350 66 -0.12480 15.10712 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 67 Total number of Hessian calculations: 66 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 -2.077035 -1.013946 -0.428643 2 1 0 -2.621720 -1.823341 0.018821 3 1 0 -2.012869 -1.018702 -1.501475 4 6 0 -1.515359 -0.070787 0.296581 5 1 0 -1.596602 -0.103538 1.370181 6 6 0 -0.729429 1.092423 -0.253856 7 1 0 -1.197738 2.022467 0.057130 8 1 0 -0.738672 1.068660 -1.338424 9 6 0 2.068728 -1.030067 0.430346 10 1 0 2.606821 -1.844603 -0.015764 11 1 0 2.004522 -1.032521 1.503183 12 6 0 1.514737 -0.083582 -0.296453 13 1 0 1.595715 -0.118773 -1.369996 14 6 0 0.738280 1.086887 0.252039 15 1 0 1.214122 2.012579 -0.060493 16 1 0 0.747337 1.064857 1.336646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073325 0.000000 3 H 1.074760 1.824676 0.000000 4 C 1.315666 2.091083 2.092621 0.000000 5 H 2.072541 2.415526 3.042567 1.077168 0.000000 6 C 2.506668 3.486660 2.767783 1.507888 2.195406 7 H 3.198272 4.101150 3.513174 2.130712 2.530433 8 H 2.637454 3.708322 2.450968 2.138884 3.073538 9 C 4.233848 4.774824 4.515695 3.712653 3.895689 10 H 4.774826 5.228699 4.922498 4.498483 4.756145 11 H 4.515684 4.922484 5.016731 3.843225 3.721397 12 C 3.712664 4.498493 3.843245 3.087609 3.529660 13 H 3.895712 4.756167 3.721430 3.529669 4.207100 14 C 3.578103 4.451227 3.882929 2.533985 2.849390 15 H 4.486323 5.425334 4.656024 3.452243 3.798019 16 H 3.926161 4.629135 4.473800 2.737008 2.619221 6 7 8 9 10 6 C 0.000000 7 H 1.086741 0.000000 8 H 1.084868 1.751588 0.000000 9 C 3.578097 4.486319 3.926156 0.000000 10 H 4.451221 5.425330 4.629131 1.073325 0.000000 11 H 3.882919 4.656016 4.473791 1.074760 1.824676 12 C 2.533985 3.452243 2.737008 1.315666 2.091083 13 H 2.849396 3.798023 2.619228 2.072541 2.415526 14 C 1.552459 2.159042 2.170551 2.506668 3.486660 15 H 2.159042 2.414746 2.517438 3.198276 4.101154 16 H 2.170551 2.517438 3.060104 2.637454 3.708322 11 12 13 14 15 11 H 0.000000 12 C 2.092622 0.000000 13 H 3.042567 1.077168 0.000000 14 C 2.767783 1.507888 2.195407 0.000000 15 H 3.513182 2.130712 2.530429 1.086741 0.000000 16 H 2.450968 2.138884 3.073538 1.084868 1.751588 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): 5.5356885 2.2739353 1.8230457 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16951 -11.16928 -11.16858 -11.16837 -11.15415 Alpha occ. eigenvalues -- -11.15415 -1.09883 -1.04761 -0.97668 -0.86529 Alpha occ. eigenvalues -- -0.75730 -0.75505 -0.64812 -0.63609 -0.60053 Alpha occ. eigenvalues -- -0.59518 -0.55592 -0.51991 -0.50198 -0.47248 Alpha occ. eigenvalues -- -0.46663 -0.36021 -0.35708 Alpha virt. eigenvalues -- 0.19237 0.19374 0.28432 0.28983 0.30615 Alpha virt. eigenvalues -- 0.32730 0.33156 0.35874 0.36327 0.37612 Alpha virt. eigenvalues -- 0.38446 0.38626 0.43693 0.50316 0.52778 Alpha virt. eigenvalues -- 0.59481 0.61908 0.84915 0.89782 0.93254 Alpha virt. eigenvalues -- 0.94332 0.95031 1.01876 1.02719 1.05431 Alpha virt. eigenvalues -- 1.08900 1.09180 1.11835 1.12271 1.14762 Alpha virt. eigenvalues -- 1.19782 1.22829 1.28140 1.30657 1.34608 Alpha virt. eigenvalues -- 1.34970 1.37107 1.40134 1.40370 1.44200 Alpha virt. eigenvalues -- 1.46279 1.48949 1.62486 1.62994 1.66628 Alpha virt. eigenvalues -- 1.71684 1.77843 1.97627 2.18270 2.27621 Alpha virt. eigenvalues -- 2.48309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185883 0.396299 0.399861 0.548322 -0.040455 -0.078612 2 H 0.396299 0.467668 -0.021809 -0.051177 -0.002173 0.002621 3 H 0.399861 -0.021809 0.471524 -0.054807 0.002331 -0.002004 4 C 0.548322 -0.051177 -0.054807 5.267896 0.398290 0.268839 5 H -0.040455 -0.002173 0.002331 0.398290 0.462396 -0.041340 6 C -0.078612 0.002621 -0.002004 0.268839 -0.041340 5.459594 7 H 0.000909 -0.000063 0.000067 -0.048456 -0.000437 0.387645 8 H 0.001890 0.000054 0.002352 -0.049969 0.002264 0.391175 9 C -0.000013 0.000009 0.000002 0.000817 0.000026 0.000743 10 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 11 H 0.000002 0.000000 0.000000 0.000059 0.000032 -0.000006 12 C 0.000817 0.000007 0.000059 0.001079 0.000145 -0.091710 13 H 0.000026 0.000000 0.000032 0.000145 0.000013 -0.000215 14 C 0.000743 -0.000071 -0.000006 -0.091709 -0.000215 0.246714 15 H -0.000048 0.000001 0.000000 0.003915 -0.000032 -0.044731 16 H 0.000117 0.000000 0.000006 -0.001496 0.001933 -0.041275 7 8 9 10 11 12 1 C 0.000909 0.001890 -0.000013 0.000009 0.000002 0.000817 2 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 3 H 0.000067 0.002352 0.000002 0.000000 0.000000 0.000059 4 C -0.048456 -0.049969 0.000817 0.000007 0.000059 0.001079 5 H -0.000437 0.002264 0.000026 0.000000 0.000032 0.000145 6 C 0.387645 0.391175 0.000743 -0.000071 -0.000006 -0.091710 7 H 0.504457 -0.023299 -0.000048 0.000001 0.000000 0.003915 8 H -0.023299 0.500327 0.000117 0.000000 0.000006 -0.001496 9 C -0.000048 0.000117 5.185883 0.396299 0.399861 0.548322 10 H 0.000001 0.000000 0.396299 0.467668 -0.021809 -0.051177 11 H 0.000000 0.000006 0.399861 -0.021809 0.471524 -0.054807 12 C 0.003915 -0.001496 0.548322 -0.051177 -0.054807 5.267897 13 H -0.000032 0.001933 -0.040455 -0.002173 0.002331 0.398291 14 C -0.044731 -0.041275 -0.078613 0.002621 -0.002004 0.268839 15 H -0.001536 -0.000996 0.000909 -0.000063 0.000067 -0.048456 16 H -0.000996 0.002894 0.001890 0.000054 0.002352 -0.049969 13 14 15 16 1 C 0.000026 0.000743 -0.000048 0.000117 2 H 0.000000 -0.000071 0.000001 0.000000 3 H 0.000032 -0.000006 0.000000 0.000006 4 C 0.000145 -0.091709 0.003915 -0.001496 5 H 0.000013 -0.000215 -0.000032 0.001933 6 C -0.000215 0.246714 -0.044731 -0.041275 7 H -0.000032 -0.044731 -0.001536 -0.000996 8 H 0.001933 -0.041275 -0.000996 0.002894 9 C -0.040455 -0.078613 0.000909 0.001890 10 H -0.002173 0.002621 -0.000063 0.000054 11 H 0.002331 -0.002004 0.000067 0.002352 12 C 0.398291 0.268839 -0.048456 -0.049969 13 H 0.462396 -0.041340 -0.000437 0.002264 14 C -0.041340 5.459594 0.387645 0.391175 15 H -0.000437 0.387645 0.504456 -0.023299 16 H 0.002264 0.391175 -0.023299 0.500327 Mulliken charges: 1 1 C -0.415749 2 H 0.208634 3 H 0.202392 4 C -0.191755 5 H 0.217220 6 C -0.457368 7 H 0.222604 8 H 0.214023 9 C -0.415749 10 H 0.208634 11 H 0.202392 12 C -0.191755 13 H 0.217220 14 C -0.457368 15 H 0.222603 16 H 0.214023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004723 4 C 0.025465 6 C -0.020741 9 C -0.004723 12 C 0.025465 14 C -0.020742 APT charges: 1 1 C -0.903221 2 H 0.595953 3 H 0.395078 4 C -0.479799 5 H 0.423028 6 C -0.914633 7 H 0.501421 8 H 0.382172 9 C -0.903220 10 H 0.595953 11 H 0.395075 12 C -0.479801 13 H 0.423031 14 C -0.914634 15 H 0.501422 16 H 0.382172 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087810 4 C -0.056771 6 C -0.031039 9 C 0.087809 12 C -0.056770 14 C -0.031040 Electronic spatial extent (au): = 723.7864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.3633 Z= -0.0003 Tot= 0.3633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9590 YY= -38.1956 ZZ= -36.3066 XY= 0.0149 XZ= -0.5094 YZ= 0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1386 YY= 0.6248 ZZ= 2.5138 XY= 0.0149 XZ= -0.5094 YZ= 0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0940 YYY= 0.6053 ZZZ= 0.0029 XYY= 0.0637 XXY= -7.7107 XXZ= -0.0006 XZZ= -0.0032 YZZ= -1.1425 YYZ= 0.0045 XYZ= -0.8472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -682.1830 YYYY= -258.6700 ZZZZ= -98.4731 XXXY= 1.1330 XXXZ= -33.9118 YYYX= 0.5314 YYYZ= 0.1892 ZZZX= -25.5725 ZZZY= 0.1787 XXYY= -132.0603 XXZZ= -117.5598 YYZZ= -62.7344 XXYZ= 0.0628 YYXZ= -10.7105 ZZXY= 0.2191 N-N= 2.192414700489D+02 E-N=-9.767459852855D+02 KE= 2.312777640588D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.743 0.068 52.513 4.706 -0.020 51.896 This type of calculation cannot be archived. WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:26:15 2014.