Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2828. 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 20-Mar-2014 ****************************************** %chk=E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # irc=(forward,maxpoints=1000,calcall) hf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97773 1.20589 -0.25658 H -1.30177 2.12523 0.19905 H -0.82335 1.2782 -1.31719 C -1.41257 -0.00054 0.27767 C -0.97678 -1.20648 -0.25699 H -1.80454 -0.00087 1.27957 H -1.30007 -2.12629 0.19819 H -0.82228 -1.27814 -1.31763 C 0.97757 -1.20577 0.25696 H 1.30147 -2.12539 -0.19815 H 0.82319 -1.27732 1.31761 C 1.4127 0.00042 -0.27766 C 0.97679 1.20646 0.25656 H 1.8047 0.00039 -1.27954 H 1.30019 2.12608 -0.19891 H 0.82262 1.27826 1.31723 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 =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977733 1.205891 -0.256575 2 1 0 -1.301774 2.125226 0.199054 3 1 0 -0.823346 1.278199 -1.317193 4 6 0 -1.412568 -0.000543 0.277666 5 6 0 -0.976777 -1.206482 -0.256993 6 1 0 -1.804544 -0.000870 1.279572 7 1 0 -1.300074 -2.126288 0.198186 8 1 0 -0.822278 -1.278136 -1.317630 9 6 0 0.977566 -1.205769 0.256959 10 1 0 1.301466 -2.125387 -0.198150 11 1 0 0.823188 -1.277318 1.317613 12 6 0 1.412696 0.000419 -0.277656 13 6 0 0.976790 1.206458 0.256560 14 1 0 1.804704 0.000393 -1.279539 15 1 0 1.300193 2.126080 -0.198907 16 1 0 0.822620 1.278259 1.317232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074231 1.801486 0.000000 4 C 1.389237 2.130106 2.127425 0.000000 5 C 2.412373 3.378444 2.705773 1.389267 0.000000 6 H 2.121235 2.437331 3.056462 1.075854 2.121257 7 H 3.378480 4.251514 3.756884 2.130203 1.075989 8 H 2.705622 3.756743 2.556335 2.127358 1.074223 9 C 3.146906 4.036617 3.448382 2.676890 2.020793 10 H 4.036777 5.000234 4.165511 3.479560 2.457282 11 H 3.447856 4.164606 4.022927 2.776733 2.392546 12 C 2.677267 3.480001 2.777272 2.879323 2.677054 13 C 2.020760 2.457498 2.392140 2.677001 3.146814 14 H 3.200256 4.043682 2.922474 3.574315 3.199810 15 H 2.457442 2.632225 2.545364 3.479758 4.036574 16 H 2.392358 2.545727 3.106348 2.777067 3.448181 6 7 8 9 10 6 H 0.000000 7 H 2.437476 0.000000 8 H 3.056422 1.801485 0.000000 9 C 3.199634 2.457326 2.392490 0.000000 10 H 4.042837 2.631556 2.545851 1.075980 0.000000 11 H 2.921599 2.545998 3.106777 1.074216 1.801529 12 C 3.574296 3.479716 2.776933 1.389259 2.130198 13 C 3.200003 4.036671 3.447887 2.412227 3.378367 14 H 4.424446 4.043030 2.921835 2.121276 2.437538 15 H 4.043415 5.000170 4.164746 3.378330 4.251467 16 H 2.922257 4.165217 4.022852 2.705288 3.756392 11 12 13 14 15 11 H 0.000000 12 C 2.127208 0.000000 13 C 2.705286 1.389219 0.000000 14 H 3.056325 1.075844 2.121234 0.000000 15 H 3.756392 2.130092 1.075985 2.437384 0.000000 16 H 2.555577 2.127142 1.074220 3.056248 1.801541 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): 4.5908611 4.0327985 2.4713468 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7520326782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322406 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03227 -0.95519 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65471 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50794 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33703 -0.28110 Alpha virt. eigenvalues -- 0.14419 0.20667 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34107 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41867 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88003 0.88840 0.89368 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98266 1.06957 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12136 1.14688 1.20024 Alpha virt. eigenvalues -- 1.26117 1.28954 1.29579 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48860 1.61267 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95822 2.00044 2.28243 2.30792 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372955 0.387648 0.397085 0.438459 -0.112827 -0.042370 2 H 0.387648 0.471787 -0.024079 -0.044500 0.003385 -0.002378 3 H 0.397085 -0.024079 0.474346 -0.049709 0.000556 0.002273 4 C 0.438459 -0.044500 -0.049709 5.303647 0.438444 0.407689 5 C -0.112827 0.003385 0.000556 0.438444 5.372970 -0.042368 6 H -0.042370 -0.002378 0.002273 0.407689 -0.042368 0.468689 7 H 0.003384 -0.000062 -0.000042 -0.044483 0.387640 -0.002377 8 H 0.000556 -0.000042 0.001852 -0.049724 0.397084 0.002273 9 C -0.018450 0.000187 0.000461 -0.055768 0.093351 0.000216 10 H 0.000187 0.000000 -0.000011 0.001082 -0.010549 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006388 -0.020981 0.000397 12 C -0.055729 0.001082 -0.006379 -0.052596 -0.055756 0.000010 13 C 0.093320 -0.010535 -0.020998 -0.055760 -0.018455 0.000217 14 H 0.000217 -0.000016 0.000397 0.000009 0.000215 0.000004 15 H -0.010544 -0.000291 -0.000563 0.001082 0.000187 -0.000016 16 H -0.020992 -0.000563 0.000959 -0.006386 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003384 0.000556 -0.018450 0.000187 0.000460 -0.055729 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001082 3 H -0.000042 0.001852 0.000461 -0.000011 -0.000005 -0.006379 4 C -0.044483 -0.049724 -0.055768 0.001082 -0.006388 -0.052596 5 C 0.387640 0.397084 0.093351 -0.010549 -0.020981 -0.055756 6 H -0.002377 0.002273 0.000216 -0.000016 0.000397 0.000010 7 H 0.471760 -0.024076 -0.010544 -0.000291 -0.000561 0.001082 8 H -0.024076 0.474351 -0.020978 -0.000562 0.000958 -0.006381 9 C -0.010544 -0.020978 5.372991 0.387644 0.397087 0.438448 10 H -0.000291 -0.000562 0.387644 0.471749 -0.024069 -0.044478 11 H -0.000561 0.000958 0.397087 -0.024069 0.474385 -0.049750 12 C 0.001082 -0.006381 0.438448 -0.044478 -0.049750 5.303700 13 C 0.000187 0.000461 -0.112880 0.003386 0.000556 0.438443 14 H -0.000016 0.000397 -0.042368 -0.002377 0.002274 0.407688 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044493 16 H -0.000011 -0.000005 0.000554 -0.000042 0.001857 -0.049758 13 14 15 16 1 C 0.093320 0.000217 -0.010544 -0.020992 2 H -0.010535 -0.000016 -0.000291 -0.000563 3 H -0.020998 0.000397 -0.000563 0.000959 4 C -0.055760 0.000009 0.001082 -0.006386 5 C -0.018455 0.000215 0.000187 0.000460 6 H 0.000217 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000397 -0.000011 -0.000005 9 C -0.112880 -0.042368 0.003387 0.000554 10 H 0.003386 -0.002377 -0.000062 -0.000042 11 H 0.000556 0.002274 -0.000042 0.001857 12 C 0.438443 0.407688 -0.044493 -0.049758 13 C 5.373039 -0.042373 0.387655 0.397092 14 H -0.042373 0.468725 -0.002379 0.002275 15 H 0.387655 -0.002379 0.471775 -0.024069 16 H 0.397092 0.002275 -0.024069 0.474399 Mulliken charges: 1 1 C -0.433362 2 H 0.218387 3 H 0.223857 4 C -0.225100 5 C -0.433358 6 H 0.207360 7 H 0.218410 8 H 0.223845 9 C -0.433338 10 H 0.218410 11 H 0.223832 12 C -0.225134 13 C -0.433355 14 H 0.207327 15 H 0.218385 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017740 5 C 0.008897 9 C 0.008905 12 C -0.017807 13 C 0.008863 APT charges: 1 1 C -0.980268 2 H 0.531889 3 H 0.401518 4 C -0.373850 5 C -0.980161 6 H 0.467558 7 H 0.531901 8 H 0.401478 9 C -0.980169 10 H 0.531899 11 H 0.401411 12 C -0.373757 13 C -0.980310 14 H 0.467535 15 H 0.531890 16 H 0.401436 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046861 4 C 0.093708 5 C -0.046782 9 C -0.046858 12 C 0.093778 13 C -0.046985 Electronic spatial extent (au): = 569.9335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0005 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3731 YY= -35.6426 ZZ= -36.8763 XY= -0.0031 XZ= -2.0265 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3214 ZZ= 2.0877 XY= -0.0031 XZ= -2.0265 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0041 ZZZ= 0.0003 XYY= -0.0009 XXY= -0.0003 XXZ= 0.0010 XZZ= 0.0000 YZZ= 0.0008 YYZ= -0.0023 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7212 YYYY= -308.2117 ZZZZ= -86.4940 XXXY= -0.0209 XXXZ= -13.2472 YYYX= -0.0065 YYYZ= -0.0050 ZZZX= -2.6559 ZZZY= -0.0017 XXYY= -111.4944 XXZZ= -73.4744 YYZZ= -68.8226 XXYZ= -0.0014 YYXZ= -4.0272 ZZXY= -0.0005 N-N= 2.317520326782D+02 E-N=-1.001844891162D+03 KE= 2.312266344977D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.866 -0.003 69.198 -7.397 -0.003 45.873 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 0.000045856 0.000020278 0.000004341 2 1 0.000009960 -0.000002663 -0.000005021 3 1 -0.000024153 -0.000019634 -0.000005809 4 6 -0.000002803 -0.000023869 -0.000033012 5 6 0.000043961 0.000009703 0.000039978 6 1 0.000009158 0.000000213 -0.000001778 7 1 -0.000008244 0.000003063 0.000000059 8 1 -0.000001878 0.000007250 -0.000008587 9 6 -0.000015842 -0.000000056 -0.000026748 10 1 0.000012698 -0.000005688 0.000006326 11 1 -0.000010559 -0.000016525 0.000013148 12 6 -0.000045783 -0.000028165 -0.000030421 13 6 0.000007723 0.000027887 0.000033349 14 1 -0.000006345 -0.000004077 -0.000007547 15 1 -0.000006226 0.000010914 0.000009520 16 1 -0.000007522 0.000021371 0.000012201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045856 RMS 0.000019257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954958 1.209382 -0.253356 2 1 0 -1.301844 2.124114 0.196889 3 1 0 -0.833898 1.280590 -1.320006 4 6 0 -1.412563 -0.007485 0.277666 5 6 0 -0.999549 -1.203004 -0.260214 6 1 0 -1.804537 -0.003748 1.279575 7 1 0 -1.299976 -2.127400 0.200358 8 1 0 -0.811748 -1.275736 -1.314821 9 6 0 1.000338 -1.202273 0.260186 10 1 0 1.301369 -2.126496 -0.200317 11 1 0 0.812656 -1.274922 1.314812 12 6 0 1.412698 -0.006519 -0.277651 13 6 0 0.954018 1.209937 0.253347 14 1 0 1.804706 -0.002483 -1.279534 15 1 0 1.300281 2.124968 -0.196734 16 1 0 0.833175 1.280661 1.320043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076933 0.000000 3 H 1.075856 1.797630 0.000000 4 C 1.404334 2.136001 2.132263 0.000000 5 C 2.412808 3.371949 2.705335 1.374468 0.000000 6 H 2.131513 2.439817 3.057693 1.075862 2.111201 7 H 3.385116 4.251516 3.760735 2.124310 1.075589 8 H 2.706110 3.752925 2.556427 2.122606 1.073664 9 C 3.146901 4.045850 3.467857 2.692567 2.066486 10 H 4.027643 5.000218 4.173883 3.476219 2.480050 11 H 3.428611 4.156237 4.022939 2.762909 2.402075 12 C 2.661729 3.483321 2.791119 2.879319 2.692735 13 C 1.975079 2.434712 2.382661 2.661469 3.146817 14 H 3.183929 4.043871 2.934305 3.574314 3.216226 15 H 2.434667 2.631728 2.555275 3.483093 4.045818 16 H 2.382873 2.555620 3.122337 2.790915 3.467662 6 7 8 9 10 6 H 0.000000 7 H 2.434992 0.000000 8 H 3.055237 1.805399 0.000000 9 C 3.216044 2.480097 2.402020 0.000000 10 H 4.042621 2.632021 2.535976 1.075579 0.000000 11 H 2.909780 2.536126 3.090899 1.073656 1.805446 12 C 3.574291 3.476382 2.763114 1.374459 2.124307 13 C 3.183678 4.027544 3.428651 2.412664 3.385003 14 H 4.424440 4.042821 2.910026 2.111218 2.435054 15 H 4.043614 5.000165 4.156389 3.371835 4.251466 16 H 2.934087 4.173596 4.022865 2.704848 3.760242 11 12 13 14 15 11 H 0.000000 12 C 2.122460 0.000000 13 C 2.705774 1.404318 0.000000 14 H 3.055142 1.075852 2.131515 0.000000 15 H 3.752572 2.135982 1.076918 2.439867 0.000000 16 H 2.555671 2.131972 1.075847 3.057472 1.797680 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): 4.5907662 4.0319703 2.4710224 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7508724394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000004 -0.000009 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620548001 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.93D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.012728978 0.002361693 0.001545965 2 1 0.000015203 -0.000195752 -0.000170777 3 1 -0.000424617 0.000047237 0.000246694 4 6 -0.000061531 -0.003580902 0.000317461 5 6 -0.012506594 0.001231952 -0.002155652 6 1 -0.000040516 -0.000133244 -0.000016696 7 1 -0.000067294 0.000093124 0.000010710 8 1 0.000490094 0.000167192 0.000488633 9 6 0.012532887 0.001232031 0.002169001 10 1 0.000071494 0.000084585 -0.000004374 11 1 -0.000502901 0.000143226 -0.000484084 12 6 0.000014765 -0.003582779 -0.000380753 13 6 -0.012675393 0.002362593 -0.001508366 14 1 0.000043601 -0.000137365 0.000007493 15 1 -0.000010913 -0.000182353 0.000175347 16 1 0.000392737 0.000088761 -0.000240600 ------------------------------------------------------------------- Cartesian Forces: Max 0.012728978 RMS 0.003796866 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 = 0.000006101 at pt 1 Maximum DWI gradient std dev = 0.024458207 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931944 1.213249 -0.250012 2 1 0 -1.302162 2.122785 0.194206 3 1 0 -0.842057 1.282394 -1.321070 4 6 0 -1.412526 -0.014009 0.278088 5 6 0 -1.022266 -1.200334 -0.263552 6 1 0 -1.806016 -0.006413 1.279341 7 1 0 -1.302462 -2.128271 0.201424 8 1 0 -0.800431 -1.273014 -1.310669 9 6 0 1.023084 -1.199619 0.263533 10 1 0 1.303916 -2.127396 -0.201377 11 1 0 0.801257 -1.272393 1.310648 12 6 0 1.412587 -0.013042 -0.278106 13 6 0 0.931067 1.213837 0.250032 14 1 0 1.806155 -0.005157 -1.279325 15 1 0 1.300671 2.123683 -0.194060 16 1 0 0.841089 1.282806 1.321087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077797 0.000000 3 H 1.077045 1.792767 0.000000 4 C 1.419863 2.141286 2.136211 0.000000 5 C 2.415311 3.366156 2.704581 1.361265 0.000000 6 H 2.142544 2.442308 3.058165 1.075825 2.102434 7 H 3.392173 4.251062 3.763323 2.118512 1.075072 8 H 2.706251 3.748044 2.555768 2.117522 1.072823 9 C 3.147665 4.055853 3.485700 2.708889 2.112173 10 H 4.020118 5.001216 4.181576 3.474960 2.504881 11 H 3.408528 4.147053 4.019124 2.747825 2.410090 12 C 2.646017 3.486358 2.801669 2.879343 2.708945 13 C 1.928951 2.411766 2.370027 2.645906 3.147618 14 H 3.168783 4.044881 2.944921 3.575684 3.234225 15 H 2.411761 2.631633 2.563046 3.486272 4.055855 16 H 2.369986 2.562996 3.132726 2.801492 3.485564 6 7 8 9 10 6 H 0.000000 7 H 2.432643 0.000000 8 H 3.053462 1.808294 0.000000 9 C 3.234102 2.504879 2.410126 0.000000 10 H 4.045092 2.637320 2.527603 1.075071 0.000000 11 H 2.898544 2.527555 3.071923 1.072825 1.808291 12 C 3.575625 3.475002 2.747938 1.361268 2.118535 13 C 3.168613 4.020037 3.408562 2.415247 3.392142 14 H 4.426573 4.045211 2.898747 2.102463 2.432717 15 H 4.044716 5.001183 4.147167 3.366123 4.251087 16 H 2.944655 4.181376 4.019072 2.704436 3.763187 11 12 13 14 15 11 H 0.000000 12 C 2.117506 0.000000 13 C 2.706122 1.419867 0.000000 14 H 3.053468 1.075824 2.142582 0.000000 15 H 3.747919 2.141304 1.077797 2.442392 0.000000 16 H 2.555531 2.136176 1.077038 3.058160 1.792752 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): 4.5883445 4.0299478 2.4693045 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7370996358 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= -0.000005 -0.000011 -0.000001 Rot= 1.000000 0.000001 0.000044 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623968357 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-10 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 4.00D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.022919344 0.003817205 0.003330644 2 1 0.000090244 -0.000251542 -0.000249446 3 1 -0.000530384 0.000132548 0.000228159 4 6 -0.000002709 -0.005624916 0.000695097 5 6 -0.022668723 0.001861042 -0.003937709 6 1 -0.000161905 -0.000213058 -0.000034577 7 1 -0.000350387 0.000018361 -0.000003177 8 1 0.000828492 0.000254751 0.000673632 9 6 0.022671338 0.001871590 0.003938931 10 1 0.000351812 0.000018686 0.000001666 11 1 -0.000827762 0.000252249 -0.000675939 12 6 -0.000011041 -0.005624909 -0.000692100 13 6 -0.022909491 0.003815803 -0.003335085 14 1 0.000159949 -0.000212376 0.000034642 15 1 -0.000088928 -0.000251565 0.000247970 16 1 0.000530148 0.000136131 -0.000222707 ------------------------------------------------------------------- Cartesian Forces: Max 0.022919344 RMS 0.006824202 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 = 0.000017069 at pt 18 Maximum DWI gradient std dev = 0.017213857 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.62854 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908840 1.216924 -0.246367 2 1 0 -1.300989 2.121251 0.191864 3 1 0 -0.847330 1.284046 -1.320778 4 6 0 -1.412454 -0.019586 0.278774 5 6 0 -1.045192 -1.198414 -0.267240 6 1 0 -1.808491 -0.008564 1.278938 7 1 0 -1.308296 -2.129107 0.201325 8 1 0 -0.790183 -1.270418 -1.306082 9 6 0 1.046012 -1.197688 0.267221 10 1 0 1.309762 -2.128224 -0.201291 11 1 0 0.791013 -1.269823 1.306056 12 6 0 1.412507 -0.018617 -0.278790 13 6 0 0.907969 1.217507 0.246387 14 1 0 1.808610 -0.007303 -1.278923 15 1 0 1.299510 2.122150 -0.191733 16 1 0 0.846368 1.284487 1.320803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078719 0.000000 3 H 1.078262 1.787402 0.000000 4 C 1.434698 2.145498 2.139484 0.000000 5 C 2.419274 3.361009 2.704016 1.350055 0.000000 6 H 2.153543 2.444463 3.058300 1.075776 2.095002 7 H 3.399400 4.250375 3.765488 2.113510 1.074693 8 H 2.706279 3.742751 2.555145 2.112717 1.072105 9 C 3.148900 4.065643 3.502212 2.726191 2.158422 10 H 4.014255 5.002863 4.189258 3.476676 2.532727 11 H 3.388721 4.137304 4.013312 2.733801 2.419093 12 C 2.629879 3.487637 2.808831 2.879459 2.726231 13 C 1.882445 2.387304 2.354040 2.629793 3.148860 14 H 3.154273 4.045190 2.953532 3.577964 3.253680 15 H 2.387305 2.628639 2.566336 3.487572 4.065646 16 H 2.354005 2.566285 3.137923 2.808684 3.502096 6 7 8 9 10 6 H 0.000000 7 H 2.430668 0.000000 8 H 3.051484 1.810543 0.000000 9 C 3.253579 2.532716 2.419129 0.000000 10 H 4.050622 2.648835 2.523126 1.074693 0.000000 11 H 2.889452 2.523073 3.053432 1.072104 1.810538 12 C 3.577911 3.476700 2.733893 1.350056 2.113528 13 C 3.154134 4.014185 3.388753 2.419226 3.399377 14 H 4.430132 4.050714 2.889623 2.095025 2.430729 15 H 4.045057 5.002832 4.137403 3.360985 4.250397 16 H 2.953305 4.189085 4.013273 2.703902 3.765382 11 12 13 14 15 11 H 0.000000 12 C 2.112701 0.000000 13 C 2.706176 1.434703 0.000000 14 H 3.051487 1.075774 2.153575 0.000000 15 H 3.742649 2.145515 1.078718 2.444532 0.000000 16 H 2.554952 2.139461 1.078263 3.058301 1.787395 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): 4.5849752 4.0259829 2.4664478 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7151829338 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 -0.000011 -0.000001 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628960022 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 4.20D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029389095 0.004497001 0.004752625 2 1 0.000290465 -0.000271871 -0.000262892 3 1 -0.000355131 0.000149058 0.000300195 4 6 0.000104331 -0.006006742 0.001168606 5 6 -0.029223255 0.001570843 -0.005329650 6 1 -0.000314067 -0.000201972 -0.000059230 7 1 -0.000879150 -0.000032531 -0.000123741 8 1 0.000918929 0.000291030 0.000776915 9 6 0.029224939 0.001586807 0.005329110 10 1 0.000879953 -0.000031561 0.000122403 11 1 -0.000918606 0.000288775 -0.000777034 12 6 -0.000113126 -0.006004485 -0.001165613 13 6 -0.029383335 0.004487577 -0.004752147 14 1 0.000312311 -0.000201471 0.000059144 15 1 -0.000289266 -0.000272030 0.000261480 16 1 0.000355911 0.000151575 -0.000300171 ------------------------------------------------------------------- Cartesian Forces: Max 0.029389095 RMS 0.008736011 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 = 0.000017501 at pt 28 Maximum DWI gradient std dev = 0.010877288 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94275 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885755 1.220252 -0.242401 2 1 0 -1.297709 2.119701 0.189960 3 1 0 -0.849359 1.285358 -1.319244 4 6 0 -1.412297 -0.024057 0.279716 5 6 0 -1.068307 -1.197262 -0.271283 6 1 0 -1.811945 -0.009946 1.278351 7 1 0 -1.318677 -2.129921 0.199732 8 1 0 -0.781730 -1.268123 -1.301349 9 6 0 1.069128 -1.196522 0.271264 10 1 0 1.320150 -2.129027 -0.199709 11 1 0 0.782564 -1.267547 1.301321 12 6 0 1.412344 -0.023087 -0.279729 13 6 0 0.884888 1.220826 0.242421 14 1 0 1.812049 -0.008681 -1.278336 15 1 0 1.296238 2.120598 -0.189840 16 1 0 0.848405 1.285818 1.319269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079652 0.000000 3 H 1.079424 1.781809 0.000000 4 C 1.448502 2.148694 2.141994 0.000000 5 C 2.424568 3.356726 2.703620 1.341021 0.000000 6 H 2.164232 2.446309 3.058085 1.075728 2.089038 7 H 3.406840 4.249685 3.767184 2.109461 1.074427 8 H 2.706326 3.737323 2.554438 2.108335 1.071533 9 C 3.150590 4.075029 3.517106 2.744488 2.205218 10 H 4.010675 5.005668 4.197398 3.482386 2.564768 11 H 3.369794 4.127482 4.005978 2.721646 2.429763 12 C 2.613149 3.486623 2.812103 2.879510 2.744519 13 C 1.835819 2.361029 2.334647 2.613079 3.150557 14 H 3.140317 4.044317 2.959612 3.581085 3.274650 15 H 2.361034 2.621604 2.564521 3.486573 4.075033 16 H 2.334615 2.564470 3.137540 2.811978 3.517006 6 7 8 9 10 6 H 0.000000 7 H 2.429203 0.000000 8 H 3.049459 1.812250 0.000000 9 C 3.274564 2.564754 2.429798 0.000000 10 H 4.060195 2.668888 2.524415 1.074427 0.000000 11 H 2.883326 2.524362 3.036595 1.071533 1.812247 12 C 3.581037 3.482400 2.721724 1.341022 2.109475 13 C 3.140200 4.010614 3.369823 2.424530 3.406824 14 H 4.435086 4.060270 2.883473 2.089057 2.429253 15 H 4.044206 5.005643 4.127570 3.356707 4.249704 16 H 2.959416 4.197247 4.005945 2.703525 3.767095 11 12 13 14 15 11 H 0.000000 12 C 2.108323 0.000000 13 C 2.706241 1.448506 0.000000 14 H 3.049462 1.075726 2.164259 0.000000 15 H 3.737238 2.148708 1.079652 2.446367 0.000000 16 H 2.554277 2.141975 1.079425 3.058086 1.781803 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): 4.5807544 4.0198620 2.4624563 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6826260096 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634825091 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 8.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 8.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 4.33D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032046125 0.004350250 0.005672157 2 1 0.000574043 -0.000261515 -0.000220466 3 1 -0.000001935 0.000124626 0.000399495 4 6 0.000280838 -0.005136496 0.001593817 5 6 -0.032418473 0.000840228 -0.006264680 6 1 -0.000462270 -0.000111402 -0.000087788 7 1 -0.001561348 -0.000067762 -0.000308509 8 1 0.000771179 0.000257347 0.000795847 9 6 0.032419803 0.000859520 0.006264195 10 1 0.001561938 -0.000066315 0.000307344 11 1 -0.000770822 0.000255425 -0.000795936 12 6 -0.000287252 -0.005134584 -0.001591035 13 6 -0.032042122 0.004336922 -0.005671814 14 1 0.000460612 -0.000110849 0.000087664 15 1 -0.000573223 -0.000261891 0.000219186 16 1 0.000002908 0.000126495 -0.000399478 ------------------------------------------------------------------- Cartesian Forces: Max 0.032419803 RMS 0.009579723 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 = 0.000014762 at pt 33 Maximum DWI gradient std dev = 0.007878045 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25694 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863022 1.223093 -0.238179 2 1 0 -1.292085 2.118263 0.188580 3 1 0 -0.848079 1.286265 -1.316682 4 6 0 -1.412015 -0.027403 0.280878 5 6 0 -1.091669 -1.196766 -0.275664 6 1 0 -1.816382 -0.010310 1.277529 7 1 0 -1.334537 -2.130666 0.196454 8 1 0 -0.775663 -1.266407 -1.296715 9 6 0 1.092491 -1.196013 0.275644 10 1 0 1.336014 -2.129758 -0.196440 11 1 0 0.776500 -1.265846 1.296686 12 6 0 1.412058 -0.026432 -0.280890 13 6 0 0.862156 1.223657 0.238200 14 1 0 1.816472 -0.009040 -1.277516 15 1 0 1.290619 2.119156 -0.188471 16 1 0 0.847134 1.286739 1.316707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080532 0.000000 3 H 1.080454 1.776282 0.000000 4 C 1.461012 2.150997 2.143815 0.000000 5 C 2.430927 3.353373 2.703423 1.334080 0.000000 6 H 2.174293 2.447758 3.057555 1.075694 2.084537 7 H 3.414517 4.249148 3.768505 2.106381 1.074266 8 H 2.706610 3.732129 2.553777 2.104489 1.071100 9 C 3.152795 4.083896 3.530300 2.763734 2.252664 10 H 4.009876 5.010073 4.206473 3.492763 2.601998 11 H 3.352411 4.118148 3.997777 2.712048 2.442767 12 C 2.595983 3.483176 2.811452 2.879405 2.763758 13 C 1.789742 2.333140 2.312246 2.595925 3.152766 14 H 3.126989 4.042027 2.962968 3.584976 3.297224 15 H 2.333146 2.610082 2.557460 3.483136 4.083900 16 H 2.312218 2.557413 3.131850 2.811346 3.530212 6 7 8 9 10 6 H 0.000000 7 H 2.428334 0.000000 8 H 3.047557 1.813515 0.000000 9 C 3.297151 2.601982 2.442799 0.000000 10 H 4.074585 2.699298 2.532817 1.074266 0.000000 11 H 2.880933 2.532765 3.022406 1.071100 1.813512 12 C 3.584934 3.492770 2.712114 1.334081 2.106394 13 C 3.126891 4.009823 3.352437 2.430896 3.414504 14 H 4.441383 4.074646 2.881060 2.084552 2.428376 15 H 4.041935 5.010050 4.118224 3.353357 4.249164 16 H 2.962800 4.206341 3.997749 2.703344 3.768430 11 12 13 14 15 11 H 0.000000 12 C 2.104478 0.000000 13 C 2.706539 1.461016 0.000000 14 H 3.047560 1.075693 2.174317 0.000000 15 H 3.732058 2.151009 1.080531 2.447807 0.000000 16 H 2.553641 2.143799 1.080455 3.057556 1.776277 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): 4.5761562 4.0108696 2.4572576 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6373037112 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640975945 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 3.92D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.031448005 0.003600487 0.005999570 2 1 0.000843588 -0.000223576 -0.000152166 3 1 0.000372076 0.000075721 0.000465922 4 6 0.000484773 -0.003719084 0.001853964 5 6 -0.033091492 0.000142735 -0.006695630 6 1 -0.000580572 0.000026027 -0.000120281 7 1 -0.002271714 -0.000072486 -0.000508859 8 1 0.000469024 0.000165596 0.000741260 9 6 0.033092797 0.000163207 0.006695181 10 1 0.002272140 -0.000070582 0.000507856 11 1 -0.000468646 0.000164081 -0.000741305 12 6 -0.000490049 -0.003717590 -0.001851504 13 6 -0.031444817 0.003585934 -0.005999203 14 1 0.000579012 0.000026623 0.000120134 15 1 -0.000843033 -0.000224137 0.000150994 16 1 -0.000371091 0.000077045 -0.000465934 ------------------------------------------------------------------- Cartesian Forces: Max 0.033092797 RMS 0.009580660 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= -0.0033222672 Current lowest Hessian eigenvalue = 0.0004348673 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011627 at pt 45 Maximum DWI gradient std dev = 0.006449861 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57110 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841119 1.225329 -0.233852 2 1 0 -1.284304 2.117024 0.187699 3 1 0 -0.843858 1.286692 -1.313423 4 6 0 -1.411601 -0.029709 0.282201 5 6 0 -1.115427 -1.196734 -0.280332 6 1 0 -1.821780 -0.009460 1.276403 7 1 0 -1.356630 -2.131175 0.191404 8 1 0 -0.772439 -1.265543 -1.292374 9 6 0 1.116251 -1.195965 0.280312 10 1 0 1.358111 -2.130249 -0.191398 11 1 0 0.773280 -1.264994 1.292344 12 6 0 1.411641 -0.028737 -0.282212 13 6 0 0.840256 1.225882 0.233873 14 1 0 1.821857 -0.008184 -1.276391 15 1 0 1.282841 2.117912 -0.187598 16 1 0 0.842921 1.287175 1.313448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081312 0.000000 3 H 1.081317 1.771104 0.000000 4 C 1.472033 2.152579 2.145055 0.000000 5 C 2.437990 3.350904 2.703410 1.328950 0.000000 6 H 2.183408 2.448692 3.056720 1.075683 2.081340 7 H 3.422384 4.248816 3.769516 2.104145 1.074195 8 H 2.707329 3.727516 2.553321 2.101214 1.070796 9 C 3.155681 4.092326 3.541977 2.783917 2.301023 10 H 4.012271 5.016512 4.217000 3.508257 2.645326 11 H 3.337255 4.109980 3.989518 2.705554 2.458695 12 C 2.578750 3.477531 2.807316 2.879108 2.783935 13 C 1.745219 2.304348 2.287808 2.578703 3.155657 14 H 3.114464 4.038354 2.963801 3.589558 3.321510 15 H 2.304355 2.594433 2.545831 3.477500 4.092330 16 H 2.287784 2.545790 3.121807 2.807227 3.541901 6 7 8 9 10 6 H 0.000000 7 H 2.428016 0.000000 8 H 3.045895 1.814440 0.000000 9 C 3.321448 2.645310 2.458725 0.000000 10 H 4.094373 2.741598 2.549335 1.074194 0.000000 11 H 2.882873 2.549285 3.011646 1.070796 1.814438 12 C 3.589522 3.508260 2.705610 1.328951 2.104155 13 C 3.114383 4.012225 3.337277 2.437965 3.422374 14 H 4.448916 4.094423 2.882982 2.081352 2.428051 15 H 4.038277 5.016492 4.110046 3.350891 4.248829 16 H 2.963658 4.216886 3.989495 2.703344 3.769453 11 12 13 14 15 11 H 0.000000 12 C 2.101205 0.000000 13 C 2.707270 1.472037 0.000000 14 H 3.045896 1.075682 2.183428 0.000000 15 H 3.727457 2.152589 1.081312 2.448733 0.000000 16 H 2.553207 2.145041 1.081318 3.056721 1.771100 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): 4.5718344 3.9978293 2.4506626 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5745237357 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646982798 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.92D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028318644 0.002532056 0.005703227 2 1 0.001008305 -0.000173694 -0.000090234 3 1 0.000644232 0.000014055 0.000471991 4 6 0.000622205 -0.002293823 0.001910203 5 6 -0.032113044 -0.000263744 -0.006660640 6 1 -0.000656919 0.000174087 -0.000154621 7 1 -0.002895519 -0.000033806 -0.000682397 8 1 0.000105222 0.000040030 0.000639998 9 6 0.032114285 -0.000243419 0.006660202 10 1 0.002895785 -0.000031516 0.000681547 11 1 -0.000104806 0.000038952 -0.000640006 12 6 -0.000626804 -0.002292727 -0.001908059 13 6 -0.028315810 0.002518264 -0.005702835 14 1 0.000655462 0.000174700 0.000154466 15 1 -0.001007947 -0.000174372 0.000089175 16 1 -0.000643292 0.000014956 -0.000472018 ------------------------------------------------------------------- Cartesian Forces: Max 0.032114285 RMS 0.008984300 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 = 0.000008714 at pt 33 Maximum DWI gradient std dev = 0.005511749 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 1.88525 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820697 1.226866 -0.229655 2 1 0 -1.274997 2.115992 0.187152 3 1 0 -0.837453 1.286532 -1.309881 4 6 0 -1.411116 -0.031114 0.283614 5 6 0 -1.139841 -1.196936 -0.285229 6 1 0 -1.828122 -0.007267 1.274901 7 1 0 -1.385550 -2.131162 0.184597 8 1 0 -0.772423 -1.265771 -1.288458 9 6 0 1.140665 -1.196152 0.285209 10 1 0 1.387032 -2.130214 -0.184598 11 1 0 0.773268 -1.265230 1.288428 12 6 0 1.411152 -0.030141 -0.283623 13 6 0 0.819836 1.227409 0.229677 14 1 0 1.828186 -0.005986 -1.274890 15 1 0 1.273537 2.116873 -0.187060 16 1 0 0.836524 1.287023 1.309907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081971 0.000000 3 H 1.082002 1.766509 0.000000 4 C 1.481403 2.153577 2.145812 0.000000 5 C 2.445354 3.349164 2.703510 1.325260 0.000000 6 H 2.191274 2.448953 3.055559 1.075692 2.079194 7 H 3.430309 4.248593 3.770214 2.102537 1.074192 8 H 2.708622 3.723751 2.553222 2.098504 1.070609 9 C 3.159595 4.100650 3.552602 2.805156 2.350767 10 H 4.018219 5.025421 4.229509 3.529175 2.695593 11 H 3.325034 4.103762 3.982101 2.702633 2.478114 12 C 2.562056 3.470290 2.800546 2.878707 2.805170 13 C 1.703624 2.275899 2.262817 2.562018 3.159575 14 H 3.103067 4.033621 2.962677 3.594808 3.347682 15 H 2.275905 2.575862 2.531101 3.470266 4.100654 16 H 2.262798 2.531065 3.108937 2.800473 3.552538 6 7 8 9 10 6 H 0.000000 7 H 2.428078 0.000000 8 H 3.044527 1.815136 0.000000 9 C 3.347631 2.695576 2.478141 0.000000 10 H 4.119983 2.797056 2.574688 1.074192 0.000000 11 H 2.889616 2.574641 3.004914 1.070608 1.815134 12 C 3.594776 3.529174 2.702680 1.325260 2.102545 13 C 3.102999 4.018179 3.325052 2.445335 3.430302 14 H 4.457581 4.120022 2.889708 2.079204 2.428106 15 H 4.033558 5.025403 4.103817 3.349153 4.248604 16 H 2.962558 4.229412 3.982081 2.703454 3.770161 11 12 13 14 15 11 H 0.000000 12 C 2.098497 0.000000 13 C 2.708575 1.481406 0.000000 14 H 3.044528 1.075691 2.191290 0.000000 15 H 3.723703 2.153586 1.081970 2.448987 0.000000 16 H 2.553128 2.145800 1.082003 3.055559 1.766506 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): 4.5685042 3.9789972 2.4422894 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4828689969 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652556899 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 6.07D-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= 1.48D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.70D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023411000 0.001392074 0.004841871 2 1 0.001018259 -0.000128737 -0.000056940 3 1 0.000755640 -0.000053004 0.000415955 4 6 0.000577319 -0.001137352 0.001782031 5 6 -0.030154629 -0.000341712 -0.006252683 6 1 -0.000689474 0.000303051 -0.000185325 7 1 -0.003348279 0.000052522 -0.000801826 8 1 -0.000250919 -0.000092347 0.000518544 9 6 0.030155670 -0.000322325 0.006252247 10 1 0.003348377 0.000055075 0.000801116 11 1 0.000251378 -0.000092997 -0.000518523 12 6 -0.000581339 -0.001136529 -0.001780187 13 6 -0.023408324 0.001380449 -0.004841470 14 1 0.000688138 0.000303651 0.000185173 15 1 -0.001018039 -0.000129429 0.000056006 16 1 -0.000754778 -0.000052389 -0.000415991 ------------------------------------------------------------------- Cartesian Forces: Max 0.030155670 RMS 0.008013826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006371 at pt 33 Maximum DWI gradient std dev = 0.005022812 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 2.19934 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802588 1.227635 -0.225906 2 1 0 -1.265203 2.115097 0.186646 3 1 0 -0.829910 1.285635 -1.306523 4 6 0 -1.410730 -0.031772 0.285037 5 6 0 -1.165217 -1.197154 -0.290291 6 1 0 -1.835385 -0.003685 1.272985 7 1 0 -1.421637 -2.130237 0.176170 8 1 0 -0.775959 -1.267275 -1.285065 9 6 0 1.166042 -1.196353 0.290271 10 1 0 1.423119 -2.129262 -0.176178 11 1 0 0.776808 -1.266740 1.285035 12 6 0 1.410764 -0.030798 -0.285045 13 6 0 0.801730 1.228169 0.225928 14 1 0 1.835436 -0.002398 -1.272975 15 1 0 1.263745 2.115972 -0.186564 16 1 0 0.828990 1.286131 1.306549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082498 0.000000 3 H 1.082517 1.762681 0.000000 4 C 1.488961 2.154044 2.146154 0.000000 5 C 2.452600 3.347906 2.703590 1.322647 0.000000 6 H 2.197611 2.448362 3.054045 1.075714 2.077817 7 H 3.438051 4.248228 3.770504 2.101316 1.074235 8 H 2.710554 3.720986 2.553571 2.096336 1.070521 9 C 3.165069 4.109428 3.562842 2.827725 2.402461 10 H 4.028027 5.037192 4.244449 3.555683 2.753422 11 H 3.316526 4.100377 3.976473 2.703787 2.501591 12 C 2.546778 3.462392 2.792317 2.878510 2.827736 13 C 1.666730 2.249532 2.239187 2.546748 3.165052 14 H 3.093300 4.028429 2.960443 3.600814 3.375949 15 H 2.249538 2.556338 2.515385 3.462373 4.109430 16 H 2.239171 2.515355 3.095173 2.792257 3.562789 6 7 8 9 10 6 H 0.000000 7 H 2.428253 0.000000 8 H 3.043463 1.815712 0.000000 9 C 3.375907 2.753405 2.501615 0.000000 10 H 4.151626 2.866494 2.609329 1.074235 0.000000 11 H 2.901552 2.609286 3.002749 1.070520 1.815711 12 C 3.600788 3.555679 2.703826 1.322647 2.101322 13 C 3.093246 4.027993 3.316541 2.452585 3.438045 14 H 4.467308 4.151656 2.901628 2.077825 2.428275 15 H 4.028379 5.037176 4.100422 3.347897 4.248237 16 H 2.960346 4.244367 3.976457 2.703545 3.770461 11 12 13 14 15 11 H 0.000000 12 C 2.096331 0.000000 13 C 2.710517 1.488964 0.000000 14 H 3.043464 1.075714 2.197624 0.000000 15 H 3.720948 2.154051 1.082498 2.448389 0.000000 16 H 2.553495 2.146144 1.082518 3.054044 1.762678 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): 4.5668520 3.9521366 2.4315511 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3415402062 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657532935 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.77D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.017583749 0.000368829 0.003588745 2 1 0.000877469 -0.000098243 -0.000060108 3 1 0.000711416 -0.000119811 0.000314130 4 6 0.000253837 -0.000336394 0.001518622 5 6 -0.027671968 -0.000184636 -0.005582013 6 1 -0.000683005 0.000393328 -0.000205023 7 1 -0.003577523 0.000178028 -0.000854926 8 1 -0.000557671 -0.000207557 0.000395442 9 6 0.027672696 -0.000166626 0.005581587 10 1 0.003577448 0.000180686 0.000854342 11 1 0.000558161 -0.000207822 -0.000395401 12 6 -0.000257238 -0.000335636 -0.001517061 13 6 -0.017581199 0.000360173 -0.003588362 14 1 0.000681817 0.000393888 0.000204881 15 1 -0.000877337 -0.000098845 0.000059312 16 1 -0.000710653 -0.000119362 -0.000314167 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672696 RMS 0.006885121 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 = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.004924533 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 2.51333 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787698 1.227606 -0.222954 2 1 0 -1.256207 2.114227 0.185790 3 1 0 -0.822404 1.283822 -1.303817 4 6 0 -1.410767 -0.031836 0.286381 5 6 0 -1.191740 -1.197202 -0.295414 6 1 0 -1.843502 0.001207 1.270691 7 1 0 -1.464579 -2.127983 0.166459 8 1 0 -0.783362 -1.270130 -1.282284 9 6 0 1.192565 -1.196384 0.295393 10 1 0 1.466060 -2.126976 -0.166473 11 1 0 0.784217 -1.269596 1.282254 12 6 0 1.410797 -0.030862 -0.286387 13 6 0 0.786842 1.228133 0.222976 14 1 0 1.843539 0.002502 -1.270683 15 1 0 1.254750 2.115096 -0.185716 16 1 0 0.821492 1.284323 1.303842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082899 0.000000 3 H 1.082880 1.759740 0.000000 4 C 1.494601 2.153972 2.146126 0.000000 5 C 2.459308 3.346831 2.703473 1.320809 0.000000 6 H 2.202215 2.446790 3.052185 1.075741 2.076936 7 H 3.445256 4.247369 3.770214 2.100264 1.074300 8 H 2.713095 3.719233 2.554341 2.094688 1.070516 9 C 3.172673 4.119302 3.573373 2.851945 2.456413 10 H 4.041762 5.051993 4.261943 3.587592 2.818689 11 H 3.312490 4.100711 3.973530 2.709570 2.529562 12 C 2.533998 3.455036 2.784016 2.879112 2.851952 13 C 1.636469 2.227240 2.218979 2.533975 3.172659 14 H 3.085779 4.023572 2.958063 3.607788 3.406370 15 H 2.227245 2.538292 2.501146 3.455021 4.119304 16 H 2.218967 2.501123 3.082576 2.783969 3.573330 6 7 8 9 10 6 H 0.000000 7 H 2.428243 0.000000 8 H 3.042676 1.816267 0.000000 9 C 3.406338 2.818673 2.529583 0.000000 10 H 4.189010 2.949490 2.653134 1.074300 0.000000 11 H 2.918901 2.653095 3.005688 1.070515 1.816266 12 C 3.607767 3.587587 2.709600 1.320809 2.100269 13 C 3.085736 4.041733 3.312501 2.459297 3.445252 14 H 4.478042 4.189032 2.918962 2.076942 2.428260 15 H 4.023532 5.051979 4.100745 3.346824 4.247375 16 H 2.957985 4.261877 3.973517 2.703438 3.770180 11 12 13 14 15 11 H 0.000000 12 C 2.094684 0.000000 13 C 2.713066 1.494603 0.000000 14 H 3.042677 1.075741 2.202226 0.000000 15 H 3.719203 2.153977 1.082899 2.446810 0.000000 16 H 2.554282 2.146117 1.082880 3.052184 1.759738 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): 4.5674424 3.9151241 2.4178160 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1235853657 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661864741 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.97D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.011879004 -0.000414066 0.002229774 2 1 0.000643909 -0.000082321 -0.000093201 3 1 0.000567378 -0.000179801 0.000195289 4 6 -0.000370282 0.000130472 0.001180726 5 6 -0.024973959 0.000069812 -0.004760085 6 1 -0.000647178 0.000436596 -0.000207563 7 1 -0.003565999 0.000319384 -0.000841991 8 1 -0.000793075 -0.000287495 0.000281667 9 6 0.024974341 0.000086238 0.004759687 10 1 0.003565762 0.000321978 0.000841521 11 1 0.000793571 -0.000287436 -0.000281615 12 6 0.000367551 0.000131407 -0.001179434 13 6 -0.011876632 -0.000419664 -0.002229442 14 1 0.000646160 0.000437100 0.000207435 15 1 -0.000643826 -0.000082768 0.000092552 16 1 -0.000566725 -0.000179437 -0.000195321 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974341 RMS 0.005809247 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 = 0.000002427 at pt 33 Maximum DWI gradient std dev = 0.005023790 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82721 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776580 1.226824 -0.221045 2 1 0 -1.249102 2.113285 0.184191 3 1 0 -0.815896 1.280970 -1.302098 4 6 0 -1.411663 -0.031466 0.287548 5 6 0 -1.219270 -1.196961 -0.300428 6 1 0 -1.852304 0.007152 1.268168 7 1 0 -1.512873 -2.124131 0.156074 8 1 0 -0.794738 -1.274199 -1.280195 9 6 0 1.220096 -1.196125 0.300406 10 1 0 1.514351 -2.123089 -0.156095 11 1 0 0.795600 -1.273663 1.280166 12 6 0 1.411691 -0.030490 -0.287553 13 6 0 0.775727 1.227346 0.221067 14 1 0 1.852329 0.008453 -1.268160 15 1 0 1.247645 2.114148 -0.184126 16 1 0 0.814993 1.281476 1.302123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083193 0.000000 3 H 1.083122 1.757689 0.000000 4 C 1.498429 2.153385 2.145786 0.000000 5 C 2.465159 3.345665 2.702997 1.319511 0.000000 6 H 2.205116 2.444310 3.050085 1.075766 2.076322 7 H 3.451557 4.245711 3.769185 2.099233 1.074356 8 H 2.716108 3.718322 2.555350 2.093514 1.070579 9 C 3.182657 4.130695 3.584590 2.877977 2.512272 10 H 4.058879 5.069451 4.281471 3.623985 2.889850 11 H 3.313279 4.105287 3.973808 2.720359 2.562003 12 C 2.524636 3.449366 2.776936 2.881331 2.877981 13 C 1.614038 2.210470 2.203672 2.524619 3.182646 14 H 3.080916 4.019766 2.956328 3.616001 3.438641 15 H 2.210474 2.523767 2.490432 3.449356 4.130695 16 H 2.203663 2.490414 3.072745 2.776900 3.584556 6 7 8 9 10 6 H 0.000000 7 H 2.427825 0.000000 8 H 3.042115 1.816859 0.000000 9 C 3.438616 2.889835 2.562021 0.000000 10 H 4.230936 3.043278 2.704831 1.074356 0.000000 11 H 2.941433 2.704797 3.014071 1.070578 1.816858 12 C 3.615985 3.623978 2.720382 1.319511 2.099236 13 C 3.080883 4.058856 3.313287 2.465151 3.451555 14 H 4.489685 4.230952 2.941480 2.076326 2.427837 15 H 4.019735 5.069439 4.105313 3.345660 4.245715 16 H 2.956269 4.281419 3.973798 2.702971 3.769159 11 12 13 14 15 11 H 0.000000 12 C 2.093511 0.000000 13 C 2.716087 1.498431 0.000000 14 H 3.042115 1.075765 2.205124 0.000000 15 H 3.718300 2.153388 1.083193 2.444325 0.000000 16 H 2.555306 2.145780 1.083122 3.050083 1.757687 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): 4.5705768 3.8672434 2.4007963 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 230.8094138275 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665607060 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.13D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007290365 -0.000918572 0.001070426 2 1 0.000406757 -0.000074632 -0.000139489 3 1 0.000402634 -0.000225798 0.000090929 4 6 -0.001191115 0.000350108 0.000832092 5 6 -0.022285625 0.000306413 -0.003899560 6 1 -0.000595186 0.000437659 -0.000191922 7 1 -0.003345218 0.000440510 -0.000773518 8 1 -0.000948270 -0.000323750 0.000184473 9 6 0.022285698 0.000321211 0.003899214 10 1 0.003344855 0.000442899 0.000773148 11 1 0.000948743 -0.000323443 -0.000184420 12 6 0.001189040 0.000351406 -0.000831057 13 6 -0.007288237 -0.000921705 -0.001070167 14 1 0.000594348 0.000438102 0.000191814 15 1 -0.000406699 -0.000074915 0.000138988 16 1 -0.000402090 -0.000225494 -0.000090951 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285698 RMS 0.004930035 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 = 0.000000849 at pt 33 Maximum DWI gradient std dev = 0.005248388 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14108 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768952 1.225403 -0.220182 2 1 0 -1.244190 2.112249 0.181609 3 1 0 -0.810719 1.277089 -1.301425 4 6 0 -1.413804 -0.030805 0.288464 5 6 0 -1.247405 -1.196397 -0.305142 6 1 0 -1.861563 0.013782 1.265626 7 1 0 -1.564043 -2.118730 0.145774 8 1 0 -0.809793 -1.279121 -1.278819 9 6 0 1.248230 -1.195542 0.305120 10 1 0 1.565516 -2.117651 -0.145799 11 1 0 0.810662 -1.278580 1.278790 12 6 0 1.413830 -0.029827 -0.288467 13 6 0 0.768101 1.225922 0.220204 14 1 0 1.861575 0.015090 -1.265620 15 1 0 1.242734 2.113109 -0.181550 16 1 0 0.809823 1.277599 1.301450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.083283 1.756355 0.000000 4 C 1.500871 2.152409 2.145237 0.000000 5 C 2.470071 3.344260 2.702111 1.318583 0.000000 6 H 2.206683 2.441271 3.047945 1.075789 2.075821 7 H 3.456779 4.243203 3.767422 2.098181 1.074376 8 H 2.719379 3.717922 2.556310 2.092725 1.070698 9 C 3.194674 4.143537 3.596410 2.905739 2.569166 10 H 4.078147 5.088585 4.301886 3.663313 2.964224 11 H 3.318437 4.113872 3.977163 2.736044 2.598313 12 C 2.518888 3.445944 2.771773 2.885891 2.905742 13 C 1.598897 2.199177 2.193319 2.518875 3.194665 14 H 3.078550 4.017254 2.955517 3.625658 3.472171 15 H 2.199180 2.513300 2.483891 3.445936 4.143536 16 H 2.193312 2.483879 3.066124 2.771747 3.596384 6 7 8 9 10 6 H 0.000000 7 H 2.426972 0.000000 8 H 3.041712 1.817499 0.000000 9 C 3.472153 2.964211 2.598328 0.000000 10 H 4.275511 3.143112 2.762057 1.074376 0.000000 11 H 2.968359 2.762028 3.027744 1.070697 1.817498 12 C 3.625645 3.663306 2.736061 1.318584 2.098184 13 C 3.078525 4.078129 3.318442 2.470066 3.456777 14 H 4.502106 4.275521 2.968394 2.075824 2.426980 15 H 4.017231 5.088575 4.113889 3.344256 4.243206 16 H 2.955473 4.301846 3.977155 2.702092 3.767403 11 12 13 14 15 11 H 0.000000 12 C 2.092723 0.000000 13 C 2.719364 1.500872 0.000000 14 H 3.041713 1.075788 2.206688 0.000000 15 H 3.717906 2.152412 1.083413 2.441281 0.000000 16 H 2.556279 2.145232 1.083283 3.047943 1.756353 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): 4.5762157 3.8100232 2.3808399 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 230.4016445305 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000090 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668859729 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.004250020 -0.001199126 0.000267481 2 1 0.000234485 -0.000068264 -0.000182161 3 1 0.000276825 -0.000254274 0.000018644 4 6 -0.002006273 0.000435880 0.000524952 5 6 -0.019755715 0.000475695 -0.003098139 6 1 -0.000538904 0.000412740 -0.000164246 7 1 -0.002994338 0.000510524 -0.000668170 8 1 -0.001027190 -0.000321383 0.000109293 9 6 0.019755553 0.000488930 0.003097861 10 1 0.002993907 0.000512628 0.000667887 11 1 0.001027612 -0.000320908 -0.000109246 12 6 0.002004755 0.000437595 -0.000524158 13 6 -0.004248153 -0.001200701 -0.000267297 14 1 0.000538232 0.000413126 0.000164161 15 1 -0.000234439 -0.000068424 0.000181793 16 1 -0.000276378 -0.000254036 -0.000018657 ------------------------------------------------------------------- Cartesian Forces: Max 0.019755715 RMS 0.004260939 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 = 0.000000101 at pt 79 Maximum DWI gradient std dev = 0.005695952 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 3.45508 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763865 1.223459 -0.220175 2 1 0 -1.240947 2.111170 0.177984 3 1 0 -0.806543 1.272285 -1.301632 4 6 0 -1.417359 -0.029940 0.289104 5 6 0 -1.275776 -1.195535 -0.309426 6 1 0 -1.871086 0.020817 1.263236 7 1 0 -1.615770 -2.112093 0.136176 8 1 0 -0.827953 -1.284469 -1.278080 9 6 0 1.276601 -1.194662 0.309404 10 1 0 1.617236 -2.110978 -0.136205 11 1 0 0.828829 -1.283919 1.278052 12 6 0 1.417382 -0.028959 -0.289106 13 6 0 0.763017 1.223976 0.220197 14 1 0 1.871087 0.022131 -1.263231 15 1 0 1.239492 2.112027 -0.177930 16 1 0 0.805654 1.272799 1.301656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083400 1.755476 0.000000 4 C 1.502474 2.151237 2.144604 0.000000 5 C 2.474178 3.342616 2.700887 1.317914 0.000000 6 H 2.207441 2.438119 3.045976 1.075816 2.075373 7 H 3.461017 4.240070 3.765124 2.097169 1.074354 8 H 2.722678 3.717667 2.556952 2.092201 1.070862 9 C 3.208000 4.157384 3.608428 2.935031 2.626325 10 H 4.098190 5.108274 4.321966 3.704102 3.039336 11 H 3.326905 4.125621 3.982886 2.756055 2.637662 12 C 2.516175 3.444566 2.768444 2.893109 2.935032 13 C 1.589117 2.191978 2.186736 2.516166 3.207992 14 H 3.078007 4.015712 2.955344 3.636802 3.506452 15 H 2.191979 2.505844 2.480752 3.444560 4.157383 16 H 2.186731 2.480743 3.062072 2.768425 3.608409 6 7 8 9 10 6 H 0.000000 7 H 2.425852 0.000000 8 H 3.041412 1.818169 0.000000 9 C 3.506439 3.039325 2.637673 0.000000 10 H 4.321039 3.244460 2.822401 1.074354 0.000000 11 H 2.998682 2.822378 3.046102 1.070861 1.818168 12 C 3.636793 3.704095 2.756067 1.317914 2.097170 13 C 3.077989 4.098176 3.326908 2.474174 3.461016 14 H 4.515186 4.321045 2.998707 2.075375 2.425857 15 H 4.015696 5.108265 4.125633 3.342613 4.240071 16 H 2.955313 4.321936 3.982880 2.700873 3.765110 11 12 13 14 15 11 H 0.000000 12 C 2.092200 0.000000 13 C 2.722669 1.502475 0.000000 14 H 3.041412 1.075815 2.207445 0.000000 15 H 3.717657 2.151238 1.083590 2.438125 0.000000 16 H 2.556931 2.144600 1.083400 3.045975 1.755475 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): 4.5841422 3.7463208 2.3587232 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 229.9225372457 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671710921 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.002518110 -0.001347853 -0.000218345 2 1 0.000139890 -0.000060613 -0.000213823 3 1 0.000205067 -0.000268079 -0.000024025 4 6 -0.002636723 0.000473555 0.000283892 5 6 -0.017448450 0.000584712 -0.002408588 6 1 -0.000483542 0.000379355 -0.000133744 7 1 -0.002601074 0.000526026 -0.000548333 8 1 -0.001045117 -0.000295020 0.000057243 9 6 0.017448122 0.000596499 0.002408382 10 1 0.002600630 0.000527829 0.000548125 11 1 0.001045475 -0.000294447 -0.000057203 12 6 0.002635620 0.000475607 -0.000283314 13 6 -0.002516468 -0.001348641 0.000218467 14 1 0.000483011 0.000379692 0.000133681 15 1 -0.000139852 -0.000060704 0.000213567 16 1 -0.000204699 -0.000267919 0.000024019 ------------------------------------------------------------------- Cartesian Forces: Max 0.017448450 RMS 0.003736943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006133205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76921 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760324 1.221054 -0.220823 2 1 0 -1.238589 2.110107 0.173323 3 1 0 -0.802788 1.266645 -1.302522 4 6 0 -1.422260 -0.028897 0.289483 5 6 0 -1.304181 -1.194412 -0.313226 6 1 0 -1.880731 0.028155 1.261081 7 1 0 -1.666620 -2.104580 0.127637 8 1 0 -0.848621 -1.289920 -1.277854 9 6 0 1.305006 -1.193519 0.313203 10 1 0 1.668080 -2.103429 -0.127670 11 1 0 0.849503 -1.289358 1.277827 12 6 0 1.422282 -0.027913 -0.289485 13 6 0 0.759479 1.221569 0.220845 14 1 0 1.880723 0.029476 -1.261077 15 1 0 1.237134 2.110963 -0.173274 16 1 0 0.801907 1.267162 1.302547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083746 0.000000 3 H 1.083492 1.754842 0.000000 4 C 1.503645 2.150016 2.143981 0.000000 5 C 2.477659 3.340790 2.699427 1.317431 0.000000 6 H 2.207794 2.435177 3.044319 1.075850 2.074975 7 H 3.464482 4.236613 3.762542 2.096274 1.074304 8 H 2.725821 3.717281 2.557095 2.091838 1.071058 9 C 3.221945 4.171737 3.620189 2.965617 2.683332 10 H 4.118010 5.127690 4.340837 3.745384 3.113692 11 H 3.337613 4.139616 3.990165 2.779657 2.679332 12 C 2.515631 3.444641 2.766416 2.902865 2.965617 13 C 1.582679 2.187243 2.182512 2.515624 3.221939 14 H 3.078492 4.014553 2.955255 3.649293 3.541178 15 H 2.187244 2.499867 2.479789 3.444637 4.171735 16 H 2.182509 2.479783 3.059645 2.766403 3.620175 6 7 8 9 10 6 H 0.000000 7 H 2.424685 0.000000 8 H 3.041178 1.818846 0.000000 9 C 3.541169 3.113684 2.679340 0.000000 10 H 4.366502 3.344459 2.884182 1.074304 0.000000 11 H 3.031551 2.884164 3.068408 1.071058 1.818846 12 C 3.649286 3.745378 2.779665 1.317431 2.096275 13 C 3.078480 4.117999 3.337614 2.477657 3.464482 14 H 4.528776 4.366505 3.031568 2.074976 2.424688 15 H 4.014542 5.127684 4.139623 3.340788 4.236613 16 H 2.955233 4.340816 3.990160 2.699418 3.762533 11 12 13 14 15 11 H 0.000000 12 C 2.091837 0.000000 13 C 2.725815 1.503646 0.000000 14 H 3.041178 1.075850 2.207797 0.000000 15 H 3.717275 2.150017 1.083746 2.435181 0.000000 16 H 2.557082 2.143979 1.083493 3.044318 1.754842 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): 4.5941862 3.6788793 2.3352578 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 229.3994405764 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674221631 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.31D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001607732 -0.001429118 -0.000506677 2 1 0.000098661 -0.000052902 -0.000236082 3 1 0.000173296 -0.000273393 -0.000048182 4 6 -0.003008308 0.000499920 0.000108149 5 6 -0.015372160 0.000654670 -0.001839407 6 1 -0.000428744 0.000347283 -0.000106370 7 1 -0.002224193 0.000505354 -0.000432217 8 1 -0.001021439 -0.000259166 0.000024340 9 6 0.015371721 0.000665136 0.001839266 10 1 0.002223771 0.000506880 0.000432071 11 1 0.001021730 -0.000258549 -0.000024309 12 6 0.003007485 0.000502162 -0.000107753 13 6 -0.001606261 -0.001429581 0.000506753 14 1 0.000428323 0.000347576 0.000106326 15 1 -0.000098627 -0.000052961 0.000235912 16 1 -0.000172987 -0.000273310 0.000048180 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372160 RMS 0.003299613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006331438 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08342 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757631 1.218205 -0.222016 2 1 0 -1.236531 2.109089 0.167596 3 1 0 -0.798953 1.260177 -1.303986 4 6 0 -1.428300 -0.027669 0.289632 5 6 0 -1.332527 -1.193049 -0.316531 6 1 0 -1.890340 0.035806 1.259184 7 1 0 -1.715954 -2.096455 0.120318 8 1 0 -0.871317 -1.295299 -1.278021 9 6 0 1.333350 -1.192137 0.316508 10 1 0 1.717406 -2.095270 -0.120353 11 1 0 0.872205 -1.294722 1.277993 12 6 0 1.428320 -0.026680 -0.289633 13 6 0 0.756788 1.218720 0.222039 14 1 0 1.890322 0.037133 -1.259181 15 1 0 1.235076 2.109943 -0.167550 16 1 0 0.798079 1.260694 1.304010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083572 1.754332 0.000000 4 C 1.504587 2.148815 2.143419 0.000000 5 C 2.480642 3.338819 2.697793 1.317086 0.000000 6 H 2.207952 2.432599 3.043033 1.075891 2.074637 7 H 3.467354 4.233047 3.759855 2.095539 1.074242 8 H 2.728694 3.716591 2.556632 2.091566 1.071276 9 C 3.236040 4.186235 3.631331 2.997236 2.740007 10 H 4.137059 5.146386 4.357989 3.786625 3.186625 11 H 3.349805 4.155199 3.998362 2.806173 2.722809 12 C 2.516484 3.445577 2.765079 2.914760 2.997235 13 C 1.578179 2.183814 2.179633 2.516479 3.236035 14 H 3.079334 4.013216 2.954665 3.662823 3.576129 15 H 2.183814 2.494227 2.480094 3.445574 4.186232 16 H 2.179631 2.480090 3.058129 2.765069 3.631321 6 7 8 9 10 6 H 0.000000 7 H 2.423626 0.000000 8 H 3.040996 1.819510 0.000000 9 C 3.576123 3.186619 2.722815 0.000000 10 H 4.411398 3.441785 2.946461 1.074242 0.000000 11 H 3.066319 2.946448 3.094039 1.071276 1.819510 12 C 3.662819 3.786619 2.806178 1.317086 2.095540 13 C 3.079325 4.137050 3.349805 2.480641 3.467354 14 H 4.542639 4.411400 3.066330 2.074637 2.423628 15 H 4.013209 5.146381 4.155203 3.338818 4.233047 16 H 2.954650 4.357974 3.998358 2.697788 3.759850 11 12 13 14 15 11 H 0.000000 12 C 2.091565 0.000000 13 C 2.728690 1.504588 0.000000 14 H 3.040996 1.075891 2.207953 0.000000 15 H 3.716587 2.148815 1.083890 2.432601 0.000000 16 H 2.556624 2.143417 1.083572 3.043033 1.754332 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): 4.6062663 3.6097445 2.3110991 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 228.8551900084 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676435312 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.30D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131434 -0.001467710 -0.000695008 2 1 0.000083076 -0.000046787 -0.000253291 3 1 0.000163347 -0.000275205 -0.000062780 4 6 -0.003135897 0.000520626 -0.000014786 5 6 -0.013515128 0.000698470 -0.001378408 6 1 -0.000372808 0.000318756 -0.000083547 7 1 -0.001889210 0.000468060 -0.000329347 8 1 -0.000973286 -0.000222872 0.000004681 9 6 0.013514620 0.000707733 0.001378319 10 1 0.001888827 0.000469349 0.000329251 11 1 0.000973518 -0.000222247 -0.000004658 12 6 0.003135253 0.000522911 0.000015038 13 6 -0.001130091 -0.001468067 0.000695055 14 1 0.000372468 0.000319007 0.000083517 15 1 -0.000083044 -0.000046835 0.000253184 16 1 -0.000163080 -0.000275189 0.000062780 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515128 RMS 0.002918243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340257 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.39766 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755375 1.214925 -0.223731 2 1 0 -1.234485 2.108115 0.160695 3 1 0 -0.794691 1.252819 -1.305999 4 6 0 -1.435212 -0.026245 0.289580 5 6 0 -1.360767 -1.191461 -0.319353 6 1 0 -1.899697 0.043803 1.257562 7 1 0 -1.763584 -2.087874 0.114281 8 1 0 -0.895711 -1.300537 -1.278493 9 6 0 1.361589 -1.190529 0.319331 10 1 0 1.765028 -2.086655 -0.114318 11 1 0 0.896605 -1.299945 1.278466 12 6 0 1.435230 -0.025251 -0.289581 13 6 0 0.754536 1.215439 0.223754 14 1 0 1.899672 0.045137 -1.257559 15 1 0 1.233031 2.108968 -0.160651 16 1 0 0.793823 1.253337 1.306023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083645 1.753893 0.000000 4 C 1.505380 2.147649 2.142929 0.000000 5 C 2.483210 3.336704 2.696000 1.316841 0.000000 6 H 2.207992 2.430434 3.042138 1.075938 2.074363 7 H 3.469757 4.229471 3.757150 2.094963 1.074177 8 H 2.731257 3.715500 2.555502 2.091348 1.071505 9 C 3.250025 4.200693 3.641591 3.029610 2.796272 10 H 4.155098 5.164185 4.373140 3.827527 3.257915 11 H 3.363065 4.172030 4.007062 2.835062 2.767765 12 C 2.518159 3.446937 2.763895 2.928287 3.029609 13 C 1.574825 2.181066 2.177531 2.518155 3.250021 14 H 3.080013 4.011267 2.953038 3.676980 3.611075 15 H 2.181067 2.488353 2.481223 3.446935 4.200691 16 H 2.177530 2.481220 3.057128 2.763889 3.641585 6 7 8 9 10 6 H 0.000000 7 H 2.422739 0.000000 8 H 3.040857 1.820143 0.000000 9 C 3.611072 3.257910 2.767769 0.000000 10 H 4.455459 3.536009 3.008791 1.074177 0.000000 11 H 3.102483 3.008781 3.122569 1.071505 1.820143 12 C 3.676977 3.827522 2.835065 1.316841 2.094964 13 C 3.080007 4.155091 3.363064 2.483210 3.469757 14 H 4.556429 4.455459 3.102490 2.074364 2.422740 15 H 4.011262 5.164181 4.172031 3.336703 4.229470 16 H 2.953027 4.373130 4.007059 2.695997 3.757147 11 12 13 14 15 11 H 0.000000 12 C 2.091348 0.000000 13 C 2.731256 1.505380 0.000000 14 H 3.040857 1.075938 2.207993 0.000000 15 H 3.715498 2.147649 1.084029 2.430435 0.000000 16 H 2.555498 2.142928 1.083645 3.042138 1.753893 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): 4.6203138 3.5403097 2.2867239 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 228.3058334154 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678386794 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000869196 -0.001469477 -0.000835144 2 1 0.000076374 -0.000042804 -0.000268262 3 1 0.000163270 -0.000275693 -0.000072274 4 6 -0.003074400 0.000531703 -0.000099531 5 6 -0.011861571 0.000721632 -0.001008846 6 1 -0.000315126 0.000292788 -0.000064536 7 1 -0.001601048 0.000425944 -0.000242246 8 1 -0.000913197 -0.000190033 -0.000006786 9 6 0.011861026 0.000729805 0.001008797 10 1 0.001600709 0.000427033 0.000242186 11 1 0.000913380 -0.000189423 0.000006801 12 6 0.003073869 0.000533912 0.000099678 13 6 -0.000867957 -0.001469810 0.000835173 14 1 0.000314848 0.000293000 0.000064516 15 1 -0.000076343 -0.000042849 0.000268197 16 1 -0.000163030 -0.000275728 0.000072275 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861571 RMS 0.002579089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006284702 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71192 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753331 1.211235 -0.225995 2 1 0 -1.232363 2.107173 0.152467 3 1 0 -0.789766 1.244483 -1.308583 4 6 0 -1.442725 -0.024620 0.289352 5 6 0 -1.388876 -1.189657 -0.321713 6 1 0 -1.908537 0.052161 1.256240 7 1 0 -1.809514 -2.078923 0.109553 8 1 0 -0.921608 -1.305627 -1.279228 9 6 0 1.389697 -1.188707 0.321690 10 1 0 1.810951 -2.077673 -0.109591 11 1 0 0.922506 -1.305017 1.279201 12 6 0 1.442742 -0.023620 -0.289353 13 6 0 0.752494 1.211749 0.226018 14 1 0 1.908504 0.053502 -1.256238 15 1 0 1.230910 2.108024 -0.152424 16 1 0 0.788905 1.244999 1.308607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083712 1.753509 0.000000 4 C 1.506049 2.146516 2.142516 0.000000 5 C 2.485431 3.334432 2.694046 1.316667 0.000000 6 H 2.207935 2.428704 3.041644 1.075988 2.074150 7 H 3.471780 4.225914 3.754467 2.094522 1.074113 8 H 2.733535 3.713963 2.553684 2.091168 1.071738 9 C 3.263778 4.215051 3.650789 3.062476 2.852093 10 H 4.172051 5.181059 4.386118 3.867892 3.327531 11 H 3.377213 4.189992 4.016025 2.865927 2.814022 12 C 2.520241 3.448430 2.762428 2.942927 3.062474 13 C 1.572203 2.178727 2.175922 2.520239 3.263775 14 H 3.080116 4.008374 2.949888 3.691299 3.645751 15 H 2.178727 2.482070 2.483050 3.448429 4.215050 16 H 2.175921 2.483049 3.056450 2.762424 3.650784 6 7 8 9 10 6 H 0.000000 7 H 2.422028 0.000000 8 H 3.040759 1.820735 0.000000 9 C 3.645749 3.327527 2.814025 0.000000 10 H 4.498475 3.627091 3.070991 1.074113 0.000000 11 H 3.139629 3.070984 3.153778 1.071738 1.820735 12 C 3.691297 3.867888 2.865928 1.316667 2.094522 13 C 3.080112 4.172046 3.377212 2.485431 3.471780 14 H 4.569721 4.498475 3.139633 2.074150 2.422028 15 H 4.008371 5.181056 4.189992 3.334431 4.225913 16 H 2.949881 4.386111 4.016022 2.694045 3.754465 11 12 13 14 15 11 H 0.000000 12 C 2.091168 0.000000 13 C 2.733534 1.506050 0.000000 14 H 3.040759 1.075988 2.207935 0.000000 15 H 3.713962 2.146516 1.084163 2.428704 0.000000 16 H 2.553682 2.142515 1.083712 3.041644 1.753509 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): 4.6362201 3.4715172 2.2624683 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 227.7618649909 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680106068 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000714813 -0.001438068 -0.000947014 2 1 0.000071665 -0.000040831 -0.000281526 3 1 0.000166834 -0.000275022 -0.000078098 4 6 -0.002884303 0.000529933 -0.000158622 5 6 -0.010394876 0.000727906 -0.000715181 6 1 -0.000256546 0.000268063 -0.000048467 7 1 -0.001355993 0.000384282 -0.000170020 8 1 -0.000849193 -0.000161497 -0.000013413 9 6 0.010394322 0.000735095 0.000715159 10 1 0.001355694 0.000385203 0.000169986 11 1 0.000849337 -0.000160916 0.000013423 12 6 0.002883846 0.000531987 0.000158700 13 6 -0.000713666 -0.001438402 0.000947031 14 1 0.000256314 0.000268236 0.000048454 15 1 -0.000071635 -0.000040875 0.000281490 16 1 -0.000166613 -0.000275093 0.000078099 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394876 RMS 0.002275714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006254010 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02618 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751361 1.207169 -0.228851 2 1 0 -1.230169 2.106249 0.142751 3 1 0 -0.784013 1.235083 -1.311774 4 6 0 -1.450590 -0.022800 0.288960 5 6 0 -1.416839 -1.187651 -0.323633 6 1 0 -1.916566 0.060867 1.255256 7 1 0 -1.853805 -2.069655 0.106154 8 1 0 -0.948906 -1.310578 -1.280215 9 6 0 1.417658 -1.186681 0.323610 10 1 0 1.855234 -2.068374 -0.106193 11 1 0 0.949809 -1.309949 1.280189 12 6 0 1.450605 -0.021795 -0.288960 13 6 0 0.750527 1.207681 0.228874 14 1 0 1.916526 0.062213 -1.255254 15 1 0 1.228717 2.107099 -0.142709 16 1 0 0.783159 1.235596 1.311798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753178 0.000000 4 C 1.506610 2.145417 2.142182 0.000000 5 C 2.487370 3.331988 2.691938 1.316544 0.000000 6 H 2.207778 2.427426 3.041563 1.076040 2.073986 7 H 3.473498 4.222374 3.751835 2.094186 1.074052 8 H 2.735587 3.711960 2.551190 2.091020 1.071970 9 C 3.277251 4.229313 3.658794 3.095588 2.907455 10 H 4.187907 5.197035 4.396803 3.907555 3.395499 11 H 3.392206 4.209095 4.025121 2.898482 2.861507 12 C 2.522423 3.449855 2.760327 2.958196 3.095587 13 C 1.570090 2.176695 2.174664 2.522422 3.277249 14 H 3.079293 4.004272 2.944779 3.705305 3.679864 15 H 2.176695 2.475401 2.485600 3.449854 4.229312 16 H 2.174663 2.485599 3.056004 2.760325 3.658791 6 7 8 9 10 6 H 0.000000 7 H 2.421467 0.000000 8 H 3.040697 1.821279 0.000000 9 C 3.679863 3.395497 2.861509 0.000000 10 H 4.540230 3.715113 3.133016 1.074052 0.000000 11 H 3.177399 3.133011 3.187599 1.071970 1.821279 12 C 3.705304 3.907553 2.898482 1.316544 2.094186 13 C 3.079291 4.187904 3.392205 2.487370 3.473498 14 H 4.582058 4.540230 3.177401 2.073986 2.421467 15 H 4.004270 5.197033 4.209094 3.331987 4.222373 16 H 2.944775 4.396799 4.025119 2.691938 3.751834 11 12 13 14 15 11 H 0.000000 12 C 2.091020 0.000000 13 C 2.735588 1.506610 0.000000 14 H 3.040697 1.076040 2.207778 0.000000 15 H 3.711960 2.145417 1.084293 2.427426 0.000000 16 H 2.551190 2.142182 1.083775 3.041562 1.753178 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): 4.6538390 3.4040222 2.2385747 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 227.2301834764 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681619752 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000618621 -0.001379704 -0.001034975 2 1 0.000067188 -0.000040679 -0.000292249 3 1 0.000170832 -0.000272580 -0.000080327 4 6 -0.002617382 0.000514801 -0.000201025 5 6 -0.009097963 0.000721523 -0.000484474 6 1 -0.000198898 0.000243777 -0.000035031 7 1 -0.001148212 0.000345071 -0.000110924 8 1 -0.000785745 -0.000136778 -0.000017010 9 6 0.009097416 0.000727828 0.000484469 10 1 0.001147950 0.000345851 0.000110906 11 1 0.000785859 -0.000136233 0.000017017 12 6 0.002616979 0.000516652 0.000201060 13 6 -0.000617563 -0.001380043 0.001034983 14 1 0.000198701 0.000243911 0.000035023 15 1 -0.000067157 -0.000040723 0.000292229 16 1 -0.000170624 -0.000272674 0.000080327 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097963 RMS 0.002004464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006310642 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34045 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749377 1.202762 -0.232338 2 1 0 -1.227935 2.105326 0.131427 3 1 0 -0.777318 1.224563 -1.315594 4 6 0 -1.458585 -0.020800 0.288409 5 6 0 -1.444640 -1.185451 -0.325141 6 1 0 -1.923497 0.069878 1.254647 7 1 0 -1.896521 -2.060106 0.104096 8 1 0 -0.977561 -1.315397 -1.281467 9 6 0 1.445457 -1.184462 0.325118 10 1 0 1.897943 -2.058795 -0.104135 11 1 0 0.978467 -1.314748 1.281441 12 6 0 1.458599 -0.019789 -0.288409 13 6 0 0.748547 1.203273 0.232361 14 1 0 1.923450 0.071229 -1.254645 15 1 0 1.226483 2.106174 -0.131385 16 1 0 0.776472 1.225072 1.315617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083836 1.752903 0.000000 4 C 1.507069 2.144354 2.141933 0.000000 5 C 2.489089 3.329359 2.689700 1.316454 0.000000 6 H 2.207511 2.426619 3.041901 1.076096 2.073858 7 H 3.474972 4.218836 3.749291 2.093926 1.073993 8 H 2.737492 3.709488 2.548070 2.090903 1.072198 9 C 3.290424 4.243495 3.665524 3.128725 2.962347 10 H 4.202677 5.212151 4.405122 3.946365 3.461854 11 H 3.408054 4.229380 4.034287 2.932514 2.910201 12 C 2.524467 3.451064 2.757326 2.973665 3.128724 13 C 1.568350 2.174941 2.173679 2.524466 3.290423 14 H 3.077253 3.998747 2.937353 3.718554 3.713119 15 H 2.174941 2.468449 2.488937 3.451063 4.243494 16 H 2.173679 2.488936 3.055738 2.757324 3.665522 6 7 8 9 10 6 H 0.000000 7 H 2.421018 0.000000 8 H 3.040668 1.821775 0.000000 9 C 3.713119 3.461852 2.910202 0.000000 10 H 4.580497 3.800174 3.194882 1.073993 0.000000 11 H 3.215479 3.194879 3.224057 1.072198 1.821775 12 C 3.718553 3.946363 2.932514 1.316454 2.093926 13 C 3.077251 4.202675 3.408052 2.489090 3.474972 14 H 4.592989 4.580496 3.215480 2.073858 2.421018 15 H 3.998745 5.212149 4.229379 3.329359 4.218836 16 H 2.937350 4.405118 4.034286 2.689700 3.749291 11 12 13 14 15 11 H 0.000000 12 C 2.090903 0.000000 13 C 2.737493 1.507069 0.000000 14 H 3.040668 1.076096 2.207511 0.000000 15 H 3.709488 2.144354 1.084419 2.426618 0.000000 16 H 2.548070 2.141933 1.083836 3.041901 1.752903 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): 4.6730144 3.3382901 2.2152235 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 226.7155519108 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682951747 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555330 -0.001301950 -0.001097365 2 1 0.000063026 -0.000042220 -0.000299160 3 1 0.000173372 -0.000267688 -0.000078660 4 6 -0.002313907 0.000487415 -0.000232074 5 6 -0.007953830 0.000706826 -0.000306435 6 1 -0.000144411 0.000219594 -0.000024393 7 1 -0.000972181 0.000309065 -0.000063481 8 1 -0.000724877 -0.000115000 -0.000018320 9 6 0.007953300 0.000712343 0.000306440 10 1 0.000971952 0.000309727 0.000063474 11 1 0.000724967 -0.000114495 0.000018323 12 6 0.002313547 0.000489043 0.000232087 13 6 -0.000554360 -0.001302290 0.001097366 14 1 0.000144243 0.000219690 0.000024390 15 1 -0.000062995 -0.000042263 0.000299150 16 1 -0.000173175 -0.000267796 0.000078658 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953830 RMS 0.001762648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006522644 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.65472 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747317 1.198052 -0.236471 2 1 0 -1.225688 2.104379 0.118439 3 1 0 -0.769622 1.212910 -1.320033 4 6 0 -1.466525 -0.018641 0.287700 5 6 0 -1.472262 -1.183063 -0.326269 6 1 0 -1.929090 0.079127 1.254439 7 1 0 -1.937727 -2.050300 0.103364 8 1 0 -1.007539 -1.320075 -1.283005 9 6 0 1.473078 -1.182054 0.326246 10 1 0 1.939142 -2.048962 -0.103403 11 1 0 1.008449 -1.319406 1.282979 12 6 0 1.466538 -0.017625 -0.287700 13 6 0 0.746491 1.198562 0.236494 14 1 0 1.929035 0.080481 -1.254437 15 1 0 1.224236 2.105226 -0.118398 16 1 0 0.768785 1.213414 1.320056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.083894 1.752688 0.000000 4 C 1.507433 2.143331 2.141774 0.000000 5 C 2.490646 3.326536 2.687370 1.316385 0.000000 6 H 2.207123 2.426298 3.042653 1.076155 2.073753 7 H 3.476255 4.215280 3.746874 2.093717 1.073938 8 H 2.739327 3.706551 2.544403 2.090817 1.072419 9 C 3.303288 4.257601 3.670939 3.161691 3.016755 10 H 4.216381 5.226433 4.411054 3.984186 3.526631 11 H 3.424768 4.250862 4.043493 2.967839 2.960101 12 C 2.526192 3.451945 2.753241 2.988971 3.161690 13 C 1.566895 2.173460 2.172920 2.526192 3.303287 14 H 3.073774 3.991645 2.927363 3.730663 3.745246 15 H 2.173461 2.461345 2.493116 3.451945 4.257600 16 H 2.172920 2.493116 3.055613 2.753240 3.670938 6 7 8 9 10 6 H 0.000000 7 H 2.420642 0.000000 8 H 3.040665 1.822223 0.000000 9 C 3.745246 3.526630 2.960101 0.000000 10 H 4.619060 3.882380 3.256634 1.073938 0.000000 11 H 3.253589 3.256632 3.263201 1.072419 1.822223 12 C 3.730663 3.984184 2.967838 1.316385 2.093717 13 C 3.073773 4.216379 3.424767 2.490646 3.476256 14 H 4.602129 4.619059 3.253589 2.073753 2.420642 15 H 3.991645 5.226432 4.250861 3.326536 4.215280 16 H 2.927361 4.411052 4.043491 2.687370 3.746874 11 12 13 14 15 11 H 0.000000 12 C 2.090817 0.000000 13 C 2.739327 1.507434 0.000000 14 H 3.040665 1.076155 2.207123 0.000000 15 H 3.706551 2.143331 1.084541 2.426297 0.000000 16 H 2.544404 2.141774 1.083894 3.042653 1.752688 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): 4.6936066 3.2746394 2.1925474 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 226.2213263162 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684123490 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 3.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510180 -0.001211867 -0.001130926 2 1 0.000059628 -0.000045283 -0.000301047 3 1 0.000173189 -0.000259824 -0.000072925 4 6 -0.002003771 0.000449422 -0.000254310 5 6 -0.006946127 0.000687441 -0.000172990 6 1 -0.000095235 0.000195450 -0.000016875 7 1 -0.000823179 0.000276582 -0.000026679 8 1 -0.000667116 -0.000095329 -0.000017537 9 6 0.006945619 0.000692258 0.000173000 10 1 0.000822978 0.000277144 0.000026677 11 1 0.000667188 -0.000094863 0.000017539 12 6 0.002003450 0.000450824 0.000254314 13 6 -0.000509297 -0.001212204 0.001130921 14 1 0.000095090 0.000195514 0.000016874 15 1 -0.000059595 -0.000045326 0.000301042 16 1 -0.000173003 -0.000259939 0.000072923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946127 RMS 0.001547800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006984682 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.96899 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745142 1.193073 -0.241232 2 1 0 -1.223437 2.103376 0.103826 3 1 0 -0.760933 1.200160 -1.325042 4 6 0 -1.474267 -0.016352 0.286834 5 6 0 -1.499691 -1.180486 -0.327063 6 1 0 -1.933183 0.088521 1.254636 7 1 0 -1.977499 -2.040257 0.103894 8 1 0 -1.038794 -1.324581 -1.284846 9 6 0 1.500505 -1.179458 0.327040 10 1 0 1.978907 -2.038891 -0.103934 11 1 0 1.039707 -1.323890 1.284820 12 6 0 1.474278 -0.015331 -0.286834 13 6 0 0.744319 1.193582 0.241255 14 1 0 1.933122 0.089878 -1.254634 15 1 0 1.221987 2.104221 -0.103785 16 1 0 0.760105 1.200658 1.325066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083949 1.752533 0.000000 4 C 1.507709 2.142348 2.141704 0.000000 5 C 2.492086 3.323512 2.684996 1.316329 0.000000 6 H 2.206603 2.426467 3.043789 1.076217 2.073660 7 H 3.477390 4.211687 3.744623 2.093538 1.073886 8 H 2.741158 3.703160 2.540303 2.090760 1.072631 9 C 3.315837 4.271614 3.675060 3.194324 3.070673 10 H 4.229053 5.239900 4.414667 4.020917 3.589887 11 H 3.442329 4.273491 4.052717 3.004280 3.011192 12 C 2.527479 3.452420 2.747992 3.003834 3.194323 13 C 1.565660 2.172252 2.172352 2.527478 3.315836 14 H 3.068733 3.982895 2.914724 3.741351 3.776032 15 H 2.172252 2.454221 2.498153 3.452419 4.271613 16 H 2.172352 2.498152 3.055590 2.747992 3.675059 6 7 8 9 10 6 H 0.000000 7 H 2.420304 0.000000 8 H 3.040684 1.822624 0.000000 9 C 3.776033 3.589887 3.011192 0.000000 10 H 4.655754 3.961861 3.318330 1.073886 0.000000 11 H 3.291488 3.318329 3.305050 1.072631 1.822624 12 C 3.741351 4.020916 3.004280 1.316329 2.093538 13 C 3.068733 4.229052 3.442328 2.492087 3.477390 14 H 4.609203 4.655753 3.291488 2.073660 2.420304 15 H 3.982894 5.239899 4.273490 3.323512 4.211687 16 H 2.914723 4.414665 4.052716 2.684996 3.744623 11 12 13 14 15 11 H 0.000000 12 C 2.090760 0.000000 13 C 2.741158 1.507709 0.000000 14 H 3.040684 1.076217 2.206603 0.000000 15 H 3.703160 2.142348 1.084657 2.426467 0.000000 16 H 2.540304 2.141704 1.083949 3.043789 1.752533 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): 4.7155091 3.2132534 2.1706316 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 225.7496400794 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000049 0.000000 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=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) = -231.685153952 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000473593 -0.001115135 -0.001132858 2 1 0.000057265 -0.000049534 -0.000296958 3 1 0.000169442 -0.000248650 -0.000063347 4 6 -0.001708105 0.000402534 -0.000268619 5 6 -0.006059364 0.000665869 -0.000077670 6 1 -0.000053096 0.000171422 -0.000012645 7 1 -0.000697182 0.000247711 0.000000251 8 1 -0.000612196 -0.000077139 -0.000014759 9 6 0.006058881 0.000670067 0.000077682 10 1 0.000697005 0.000248188 -0.000000250 11 1 0.000612252 -0.000076713 0.000014759 12 6 0.001707823 0.000403724 0.000268621 13 6 -0.000472794 -0.001115462 0.001132849 14 1 0.000052972 0.000171458 0.000012646 15 1 -0.000057230 -0.000049577 0.000296955 16 1 -0.000169266 -0.000248765 0.000063344 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059364 RMS 0.001357347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007807948 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28326 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742834 1.187859 -0.246561 2 1 0 -1.221176 2.102276 0.087733 3 1 0 -0.751331 1.186409 -1.330527 4 6 0 -1.481715 -0.013973 0.285817 5 6 0 -1.526920 -1.177712 -0.327581 6 1 0 -1.935720 0.097953 1.255218 7 1 0 -2.015942 -2.029988 0.105565 8 1 0 -1.071250 -1.328858 -1.287000 9 6 0 1.527731 -1.176666 0.327558 10 1 0 2.017342 -2.028596 -0.105604 11 1 0 1.072166 -1.328145 1.286975 12 6 0 1.481724 -0.012946 -0.285817 13 6 0 0.742014 1.188366 0.246584 14 1 0 1.935651 0.099312 -1.255216 15 1 0 1.219726 2.103118 -0.087692 16 1 0 0.750512 1.186901 1.330550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752435 0.000000 4 C 1.507903 2.141407 2.141715 0.000000 5 C 2.493448 3.320284 2.682631 1.316279 0.000000 6 H 2.205949 2.427118 3.045257 1.076283 2.073569 7 H 3.478411 4.208037 3.742568 2.093372 1.073840 8 H 2.743035 3.699331 2.535905 2.090732 1.072831 9 C 3.328071 4.285495 3.677974 3.226510 3.124116 10 H 4.240757 5.252568 4.416134 4.056515 3.651721 11 H 3.460670 4.297137 4.061950 3.041657 3.063440 12 C 2.528266 3.452444 2.741606 3.018068 3.226509 13 C 1.564598 2.171308 2.171949 2.528266 3.328071 14 H 3.062124 3.972523 2.899539 3.750467 3.805351 15 H 2.171308 2.447198 2.504009 3.452444 4.285494 16 H 2.171949 2.504009 3.055628 2.741606 3.677973 6 7 8 9 10 6 H 0.000000 7 H 2.419973 0.000000 8 H 3.040719 1.822982 0.000000 9 C 3.805351 3.651720 3.063440 0.000000 10 H 4.690494 4.038808 3.380049 1.073840 0.000000 11 H 3.328985 3.380048 3.349565 1.072831 1.822982 12 C 3.750467 4.056514 3.041656 1.316279 2.093372 13 C 3.062124 4.240756 3.460669 2.493448 3.478411 14 H 4.614086 4.690494 3.328984 2.073569 2.419973 15 H 3.972522 5.252568 4.297136 3.320284 4.208037 16 H 2.899539 4.416133 4.061949 2.682631 3.742568 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 C 2.743035 1.507903 0.000000 14 H 3.040719 1.076283 2.205949 0.000000 15 H 3.699331 2.141407 1.084768 2.427118 0.000000 16 H 2.535905 2.141715 1.084000 3.045257 1.752435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7386600 3.1541777 2.1495075 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 225.3013129868 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686059555 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000439125 -0.001015912 -0.001101953 2 1 0.000055882 -0.000054424 -0.000286318 3 1 0.000161686 -0.000234030 -0.000050661 4 6 -0.001440467 0.000348436 -0.000275181 5 6 -0.005278861 0.000643509 -0.000015006 6 1 -0.000019098 0.000147651 -0.000011515 7 1 -0.000590692 0.000222317 0.000018104 8 1 -0.000559522 -0.000060043 -0.000010271 9 6 0.005278401 0.000647162 0.000015018 10 1 0.000590535 0.000222722 -0.000018101 11 1 0.000559564 -0.000059654 0.000010271 12 6 0.001440226 0.000349435 0.000275182 13 6 -0.000438406 -0.001016224 0.001101941 14 1 0.000018993 0.000147663 0.000011516 15 1 -0.000055843 -0.000054466 0.000286316 16 1 -0.000161522 -0.000234142 0.000050657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278861 RMS 0.001188507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009076551 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59753 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740393 1.182437 -0.252356 2 1 0 -1.218879 2.101031 0.070419 3 1 0 -0.740974 1.171808 -1.336350 4 6 0 -1.488825 -0.011548 0.284660 5 6 0 -1.553957 -1.174729 -0.327898 6 1 0 -1.936752 0.107293 1.256139 7 1 0 -2.053202 -2.019495 0.108183 8 1 0 -1.104803 -1.332828 -1.289475 9 6 0 1.554767 -1.173664 0.327875 10 1 0 2.054594 -2.018077 -0.108223 11 1 0 1.105722 -1.332091 1.289449 12 6 0 1.488832 -0.010516 -0.284660 13 6 0 0.739578 1.182942 0.252379 14 1 0 1.936677 0.108652 -1.256137 15 1 0 1.217430 2.101872 -0.070378 16 1 0 0.740165 1.172293 1.336373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084047 1.752384 0.000000 4 C 1.508024 2.140505 2.141795 0.000000 5 C 2.494759 3.316856 2.680328 1.316229 0.000000 6 H 2.205168 2.428222 3.046979 1.076352 2.073471 7 H 3.479343 4.204314 3.740727 2.093207 1.073798 8 H 2.744989 3.695092 2.531357 2.090729 1.073017 9 C 3.340006 4.299188 3.679852 3.258194 3.177138 10 H 4.251591 5.264465 4.415752 4.091006 3.712295 11 H 3.479677 4.321588 4.071193 3.079790 3.116804 12 C 2.528563 3.452016 2.734223 3.031594 3.258194 13 C 1.563673 2.170610 2.171685 2.528562 3.340006 14 H 3.054062 3.960664 2.882108 3.758000 3.833174 15 H 2.170610 2.440375 2.510588 3.452016 4.299188 16 H 2.171685 2.510588 3.055687 2.734223 3.679851 6 7 8 9 10 6 H 0.000000 7 H 2.419626 0.000000 8 H 3.040762 1.823300 0.000000 9 C 3.833174 3.712295 3.116804 0.000000 10 H 4.723296 4.113493 3.441905 1.073798 0.000000 11 H 3.365944 3.441905 3.396655 1.073017 1.823300 12 C 3.758000 4.091006 3.079789 1.316229 2.093207 13 C 3.054062 4.251590 3.479677 2.494760 3.479343 14 H 4.616815 4.723295 3.365943 2.073471 2.419626 15 H 3.960664 5.264465 4.321588 3.316856 4.204314 16 H 2.882108 4.415751 4.071193 2.680327 3.740727 11 12 13 14 15 11 H 0.000000 12 C 2.090729 0.000000 13 C 2.744989 1.508024 0.000000 14 H 3.040762 1.076352 2.205168 0.000000 15 H 3.695092 2.140505 1.084871 2.428222 0.000000 16 H 2.531357 2.141795 1.084047 3.046979 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630454 3.0973211 2.1291476 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 224.8757291695 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686854152 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.05D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402567 -0.000917061 -0.001039328 2 1 0.000055118 -0.000059193 -0.000269040 3 1 0.000149909 -0.000216074 -0.000036072 4 6 -0.001207805 0.000288734 -0.000274073 5 6 -0.004590697 0.000620987 0.000019935 6 1 0.000006455 0.000124286 -0.000012858 7 1 -0.000500533 0.000200018 0.000027914 8 1 -0.000508562 -0.000043827 -0.000004671 9 6 0.004590258 0.000624160 -0.000019923 10 1 0.000500393 0.000200362 -0.000027911 11 1 0.000508593 -0.000043475 0.000004671 12 6 0.001207607 0.000289569 0.000274076 13 6 -0.000401924 -0.000917352 0.001039314 14 1 -0.000006542 0.000124281 0.000012860 15 1 -0.000055077 -0.000059235 0.000269038 16 1 -0.000149759 -0.000216178 0.000036069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590697 RMS 0.001038387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010814291 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.91182 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737846 1.176831 -0.258475 2 1 0 -1.216512 2.099592 0.052239 3 1 0 -0.730088 1.156558 -1.342346 4 6 0 -1.495600 -0.009133 0.283384 5 6 0 -1.580838 -1.171514 -0.328109 6 1 0 -1.936422 0.116396 1.257347 7 1 0 -2.089466 -2.008777 0.111494 8 1 0 -1.139339 -1.336384 -1.292282 9 6 0 1.581646 -1.170431 0.328087 10 1 0 2.090851 -2.007334 -0.111533 11 1 0 1.140261 -1.335623 1.292256 12 6 0 1.495605 -0.008097 -0.283384 13 6 0 0.737034 1.177334 0.258498 14 1 0 1.936341 0.117755 -1.257345 15 1 0 1.215065 2.100432 -0.052199 16 1 0 0.729290 1.157035 1.342369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084088 1.752367 0.000000 4 C 1.508083 2.139636 2.141925 0.000000 5 C 2.496039 3.313237 2.678129 1.316176 0.000000 6 H 2.204274 2.429737 3.048866 1.076423 2.073361 7 H 3.480209 4.200507 3.739105 2.093036 1.073761 8 H 2.747035 3.690478 2.526807 2.090751 1.073188 9 C 3.351676 4.312636 3.680942 3.289385 3.229845 10 H 4.261692 5.275634 4.413934 4.124487 3.771843 11 H 3.499211 4.346577 4.080478 3.118518 3.171261 12 C 2.528434 3.451171 2.726084 3.044427 3.289384 13 C 1.562861 2.170126 2.171539 2.528434 3.351676 14 H 3.044775 3.947553 2.862897 3.764062 3.859565 15 H 2.170126 2.433819 2.517736 3.451171 4.312636 16 H 2.171539 2.517736 3.055729 2.726083 3.680942 6 7 8 9 10 6 H 0.000000 7 H 2.419248 0.000000 8 H 3.040809 1.823579 0.000000 9 C 3.859566 3.771843 3.171260 0.000000 10 H 4.754260 4.186263 3.504065 1.073761 0.000000 11 H 3.402286 3.504065 3.446217 1.073188 1.823579 12 C 3.764062 4.124487 3.118518 1.316176 2.093036 13 C 3.044775 4.261692 3.499210 2.496039 3.480209 14 H 4.617572 4.754259 3.402286 2.073361 2.419248 15 H 3.947553 5.275634 4.346576 3.313237 4.200507 16 H 2.862897 4.413933 4.080477 2.678129 3.739105 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 C 2.747035 1.508083 0.000000 14 H 3.040809 1.076423 2.204274 0.000000 15 H 3.690478 2.139636 1.084967 2.429737 0.000000 16 H 2.526807 2.141925 1.084088 3.048866 1.752367 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): 4.7886986 3.0424715 2.1094691 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 224.4708727406 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687549192 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.98D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000361775 -0.000820391 -0.000948570 2 1 0.000054381 -0.000063029 -0.000245624 3 1 0.000134532 -0.000195212 -0.000021094 4 6 -0.001011334 0.000225022 -0.000265530 5 6 -0.003981799 0.000598478 0.000031860 6 1 0.000023979 0.000101470 -0.000015764 7 1 -0.000423954 0.000180248 0.000030964 8 1 -0.000458910 -0.000028407 0.000001261 9 6 0.003981379 0.000601228 -0.000031849 10 1 0.000423829 0.000180540 -0.000030961 11 1 0.000458929 -0.000028089 -0.000001261 12 6 0.001011180 0.000225719 0.000265533 13 6 -0.000361203 -0.000820654 0.000948556 14 1 -0.000024049 0.000101453 0.000015766 15 1 -0.000054337 -0.000063070 0.000245622 16 1 -0.000134397 -0.000195305 0.000021091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981799 RMS 0.000904184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012975060 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 7.22611 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735233 1.171060 -0.264750 2 1 0 -1.214043 2.097913 0.033630 3 1 0 -0.718957 1.140899 -1.348331 4 6 0 -1.502079 -0.006790 0.282023 5 6 0 -1.607620 -1.168041 -0.328332 6 1 0 -1.934928 0.125093 1.258796 7 1 0 -2.124950 -1.997829 0.115189 8 1 0 -1.174755 -1.339393 -1.295457 9 6 0 1.608425 -1.166938 0.328309 10 1 0 2.126327 -1.996362 -0.115228 11 1 0 1.175679 -1.338608 1.295431 12 6 0 1.502083 -0.005749 -0.282023 13 6 0 0.734426 1.171562 0.264773 14 1 0 1.934840 0.126451 -1.258794 15 1 0 1.212596 2.098750 -0.033589 16 1 0 0.718170 1.141368 1.348353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085056 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138794 2.142084 0.000000 5 C 2.497297 3.309437 2.676065 1.316121 0.000000 6 H 2.203294 2.431610 3.050829 1.076493 2.073234 7 H 3.481024 4.196607 3.737689 2.092855 1.073727 8 H 2.749166 3.685525 2.522379 2.090793 1.073343 9 C 3.363137 4.325785 3.681568 3.320139 3.282397 10 H 4.271235 5.286144 4.411189 4.157107 3.830652 11 H 3.519117 4.371795 4.089875 3.157709 3.226833 12 C 2.527996 3.449981 2.717505 3.056655 3.320139 13 C 1.562143 2.169812 2.171489 2.527996 3.363137 14 H 3.034572 3.933508 2.842492 3.768857 3.884649 15 H 2.169812 2.427570 2.525257 3.449981 4.325785 16 H 2.171489 2.525257 3.055723 2.717505 3.681568 6 7 8 9 10 6 H 0.000000 7 H 2.418832 0.000000 8 H 3.040854 1.823823 0.000000 9 C 3.884649 3.830652 3.226833 0.000000 10 H 4.783545 4.257518 3.566749 1.073727 0.000000 11 H 3.437970 3.566749 3.498177 1.073343 1.823823 12 C 3.768857 4.157107 3.157708 1.316121 2.092855 13 C 3.034572 4.271235 3.519117 2.497297 3.481024 14 H 4.616640 4.783545 3.437969 2.073234 2.418832 15 H 3.933508 5.286144 4.371795 3.309437 4.196607 16 H 2.842492 4.411189 4.089875 2.676064 3.737689 11 12 13 14 15 11 H 0.000000 12 C 2.090793 0.000000 13 C 2.749166 1.508092 0.000000 14 H 3.040854 1.076493 2.203294 0.000000 15 H 3.685525 2.138794 1.085056 2.431610 0.000000 16 H 2.522379 2.142084 1.084123 3.050829 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8156928 2.9893306 2.0903472 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 224.0836105744 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 -0.000044 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=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) = -231.688154115 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000316260 -0.000727003 -0.000835696 2 1 0.000053023 -0.000065165 -0.000217163 3 1 0.000116390 -0.000172156 -0.000007269 4 6 -0.000847972 0.000158792 -0.000250165 5 6 -0.003440282 0.000576046 0.000025442 6 1 0.000034644 0.000079321 -0.000019214 7 1 -0.000358459 0.000162339 0.000028781 8 1 -0.000410552 -0.000013730 0.000006714 9 6 0.003439880 0.000578420 -0.000025431 10 1 0.000358347 0.000162586 -0.000028778 11 1 0.000410561 -0.000013447 -0.000006715 12 6 0.000847863 0.000159375 0.000250168 13 6 -0.000315756 -0.000727235 0.000835682 14 1 -0.000034699 0.000079297 0.000019216 15 1 -0.000052978 -0.000065206 0.000217161 16 1 -0.000116271 -0.000172236 0.000007265 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440282 RMS 0.000783464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015483798 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54041 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732614 1.165145 -0.270992 2 1 0 -1.211450 2.095952 0.015079 3 1 0 -0.707902 1.125094 -1.354121 4 6 0 -1.508316 -0.004590 0.280619 5 6 0 -1.634377 -1.164270 -0.328704 6 1 0 -1.932463 0.133183 1.260469 7 1 0 -2.159869 -1.986654 0.118921 8 1 0 -1.210983 -1.341682 -1.299079 9 6 0 1.635179 -1.163149 0.328681 10 1 0 2.161239 -1.985162 -0.118959 11 1 0 1.211908 -1.340872 1.299053 12 6 0 1.508319 -0.003545 -0.280620 13 6 0 0.731811 1.165645 0.271014 14 1 0 1.932370 0.134540 -1.260467 15 1 0 1.210004 2.096786 -0.015038 16 1 0 0.707127 1.125555 1.354143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084152 1.752380 0.000000 4 C 1.508068 2.137970 2.142248 0.000000 5 C 2.498536 3.305465 2.674139 1.316064 0.000000 6 H 2.202261 2.433786 3.052788 1.076563 2.073092 7 H 3.481799 4.192607 3.736447 2.092664 1.073697 8 H 2.751360 3.680263 2.518154 2.090853 1.073482 9 C 3.374464 4.338592 3.682107 3.350542 3.334990 10 H 4.280413 5.296082 4.408093 4.189028 3.889030 11 H 3.539255 4.396932 4.099511 3.197261 3.283614 12 C 2.527392 3.448545 2.708850 3.068400 3.350542 13 C 1.561509 2.169616 2.171516 2.527392 3.374464 14 H 3.023797 3.918897 2.821526 3.772615 3.908551 15 H 2.169616 2.421641 2.532923 3.448545 4.338592 16 H 2.171516 2.532923 3.055651 2.708850 3.682107 6 7 8 9 10 6 H 0.000000 7 H 2.418378 0.000000 8 H 3.040895 1.824033 0.000000 9 C 3.908552 3.889030 3.283614 0.000000 10 H 4.811299 4.327651 3.630238 1.073697 0.000000 11 H 3.472952 3.630238 3.552561 1.073482 1.824033 12 C 3.772615 4.189028 3.197260 1.316064 2.092664 13 C 3.023797 4.280412 3.539255 2.498536 3.481799 14 H 4.614331 4.811299 3.472952 2.073092 2.418378 15 H 3.918898 5.296081 4.396931 3.305465 4.192606 16 H 2.821526 4.408093 4.099511 2.674139 3.736447 11 12 13 14 15 11 H 0.000000 12 C 2.090853 0.000000 13 C 2.751360 1.508068 0.000000 14 H 3.040895 1.076563 2.202261 0.000000 15 H 3.680263 2.137970 1.085136 2.433787 0.000000 16 H 2.518154 2.142248 1.084152 3.052789 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441260 2.9375666 2.0716394 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 223.7102159205 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688676907 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-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 0.000267034 -0.000637508 -0.000708482 2 1 0.000050475 -0.000065045 -0.000185243 3 1 0.000096625 -0.000147841 0.000004085 4 6 -0.000711757 0.000091378 -0.000229032 5 6 -0.002955893 0.000553888 0.000005368 6 1 0.000040164 0.000057914 -0.000022387 7 1 -0.000301932 0.000145616 0.000023024 8 1 -0.000363855 0.000000269 0.000011127 9 6 0.002955508 0.000555926 -0.000005357 10 1 0.000301831 0.000145825 -0.000023021 11 1 0.000363854 0.000000520 -0.000011128 12 6 0.000711695 0.000091866 0.000229035 13 6 -0.000266593 -0.000637705 0.000708470 14 1 -0.000040204 0.000057886 0.000022388 15 1 -0.000050431 -0.000065083 0.000185241 16 1 -0.000096523 -0.000147907 -0.000004088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955893 RMS 0.000674363 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 = 0.000000184 at pt 70 Maximum DWI gradient std dev = 0.018279860 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85471 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730058 1.159108 -0.277004 2 1 0 -1.208736 2.093674 -0.002894 3 1 0 -0.697269 1.109425 -1.359543 4 6 0 -1.514353 -0.002622 0.279232 5 6 0 -1.661186 -1.160157 -0.329390 6 1 0 -1.929154 0.140411 1.262398 7 1 0 -2.194400 -1.975269 0.122319 8 1 0 -1.248013 -1.343021 -1.303290 9 6 0 1.661986 -1.159018 0.329367 10 1 0 2.195762 -1.973753 -0.122357 11 1 0 1.248939 -1.342185 1.303264 12 6 0 1.514354 -0.001572 -0.279232 13 6 0 0.729259 1.159606 0.277027 14 1 0 1.929056 0.141766 -1.262395 15 1 0 1.207292 2.094506 0.002935 16 1 0 0.696503 1.109879 1.359564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085211 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137160 2.142396 0.000000 5 C 2.499747 3.301322 2.672332 1.316005 0.000000 6 H 2.201212 2.436226 3.054685 1.076630 2.072938 7 H 3.482539 4.188497 3.735326 2.092468 1.073669 8 H 2.753577 3.674703 2.514155 2.090929 1.073608 9 C 3.385745 4.351028 3.682979 3.380665 3.387837 10 H 4.289424 5.305548 4.405252 4.220377 3.947258 11 H 3.559515 4.421690 4.109582 3.237106 3.341784 12 C 2.526771 3.446976 2.700493 3.079765 3.380665 13 C 1.560948 2.169485 2.171603 2.526771 3.385745 14 H 3.012785 3.904104 2.800604 3.775517 3.931329 15 H 2.169485 2.416036 2.540489 3.446976 4.351028 16 H 2.171603 2.540489 3.055511 2.700493 3.682979 6 7 8 9 10 6 H 0.000000 7 H 2.417900 0.000000 8 H 3.040934 1.824211 0.000000 9 C 3.931329 3.947258 3.341784 0.000000 10 H 4.837579 4.396975 3.694862 1.073669 0.000000 11 H 3.507141 3.694863 3.609556 1.073608 1.824211 12 C 3.775517 4.220377 3.237106 1.316005 2.092468 13 C 3.012785 4.289424 3.559515 2.499747 3.482539 14 H 4.610897 4.837578 3.507140 2.072938 2.417900 15 H 3.904104 5.305548 4.421690 3.301322 4.188497 16 H 2.800605 4.405252 4.109581 2.672332 3.735326 11 12 13 14 15 11 H 0.000000 12 C 2.090929 0.000000 13 C 2.753577 1.508023 0.000000 14 H 3.040934 1.076630 2.201212 0.000000 15 H 3.674703 2.137160 1.085211 2.436226 0.000000 16 H 2.514155 2.142396 1.084174 3.054685 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8740984 2.8868759 2.0532151 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 223.3470506919 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689124714 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 0.000216159 -0.000552241 -0.000575569 2 1 0.000046367 -0.000062393 -0.000151739 3 1 0.000076535 -0.000123281 0.000012062 4 6 -0.000595660 0.000023864 -0.000203686 5 6 -0.002520437 0.000532514 -0.000023638 6 1 0.000042522 0.000037251 -0.000024933 7 1 -0.000252706 0.000129462 0.000015365 8 1 -0.000319518 0.000013692 0.000014389 9 6 0.002520067 0.000534251 0.000023648 10 1 0.000252616 0.000129637 -0.000015363 11 1 0.000319509 0.000013913 -0.000014388 12 6 0.000595644 0.000024272 0.000203687 13 6 -0.000215777 -0.000552400 0.000575558 14 1 -0.000042547 0.000037221 0.000024933 15 1 -0.000046324 -0.000062428 0.000151737 16 1 -0.000076450 -0.000123334 -0.000012065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520437 RMS 0.000575688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021380872 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16900 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727644 1.152982 -0.282590 2 1 0 -1.205940 2.091056 -0.019752 3 1 0 -0.687409 1.094196 -1.364439 4 6 0 -1.520192 -0.000989 0.277932 5 6 0 -1.688115 -1.155647 -0.330579 6 1 0 -1.924992 0.146449 1.264681 7 1 0 -2.228642 -1.963721 0.125000 8 1 0 -1.285910 -1.343112 -1.308314 9 6 0 1.688911 -1.154489 0.330557 10 1 0 2.229995 -1.962182 -0.125038 11 1 0 1.286836 -1.342250 1.308288 12 6 0 1.520192 0.000064 -0.277932 13 6 0 0.726849 1.153478 0.282613 14 1 0 1.924891 0.147800 -1.264678 15 1 0 1.204499 2.091886 0.019793 16 1 0 0.686654 1.094643 1.364460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084192 1.752367 0.000000 4 C 1.507968 2.136357 2.142508 0.000000 5 C 2.500915 3.296996 2.670593 1.315948 0.000000 6 H 2.200182 2.438914 3.056487 1.076696 2.072780 7 H 3.483241 4.184267 3.734258 2.092273 1.073642 8 H 2.755768 3.668827 2.510343 2.091019 1.073721 9 C 3.397074 4.363077 3.684629 3.410524 3.441134 10 H 4.298453 5.314647 4.403272 4.251184 4.005537 11 H 3.579834 4.445809 4.120362 3.277197 3.401623 12 C 2.526264 3.445389 2.692791 3.090781 3.410524 13 C 1.560450 2.169367 2.171732 2.526264 3.397074 14 H 3.001804 3.889497 2.780238 3.777616 3.952888 15 H 2.169367 2.410764 2.547704 3.445389 4.363077 16 H 2.171732 2.547705 3.055314 2.692791 3.684629 6 7 8 9 10 6 H 0.000000 7 H 2.417415 0.000000 8 H 3.040973 1.824360 0.000000 9 C 3.952888 4.005537 3.401622 0.000000 10 H 4.862259 4.465642 3.760981 1.073642 0.000000 11 H 3.540334 3.760981 3.669554 1.073721 1.824360 12 C 3.777616 4.251184 3.277197 1.315948 2.092273 13 C 3.001804 4.298453 3.579833 2.500915 3.483241 14 H 4.606437 4.862259 3.540334 2.072780 2.417415 15 H 3.889497 5.314647 4.445809 3.296996 4.184267 16 H 2.780238 4.403272 4.120361 2.670593 3.734258 11 12 13 14 15 11 H 0.000000 12 C 2.091019 0.000000 13 C 2.755768 1.507968 0.000000 14 H 3.040973 1.076696 2.200182 0.000000 15 H 3.668827 2.136357 1.085280 2.438914 0.000000 16 H 2.510343 2.142508 1.084192 3.056487 1.752367 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): 4.9056829 2.8370437 2.0349863 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 222.9912811736 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 -0.000014 0.000000 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689504379 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.68D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000166333 -0.000471488 -0.000445288 2 1 0.000040583 -0.000057204 -0.000118530 3 1 0.000057394 -0.000099436 0.000016246 4 6 -0.000493352 -0.000043082 -0.000176231 5 6 -0.002128034 0.000512824 -0.000056943 6 1 0.000043621 0.000017270 -0.000027147 7 1 -0.000209620 0.000113426 0.000007336 8 1 -0.000278468 0.000026730 0.000017093 9 6 0.002127679 0.000514290 0.000056953 10 1 0.000209542 0.000113571 -0.000007333 11 1 0.000278449 0.000026923 -0.000017092 12 6 0.000493382 -0.000042744 0.000176231 13 6 -0.000166007 -0.000471610 0.000445279 14 1 -0.000043632 0.000017239 0.000027147 15 1 -0.000040543 -0.000057234 0.000118529 16 1 -0.000057325 -0.000099475 -0.000016248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128034 RMS 0.000486915 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 = 0.000000164 at pt 35 Maximum DWI gradient std dev = 0.024987414 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48326 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725453 1.146821 -0.287553 2 1 0 -1.203143 2.088085 -0.034940 3 1 0 -0.678678 1.079737 -1.368671 4 6 0 -1.525770 0.000176 0.276804 5 6 0 -1.715195 -1.150675 -0.332490 6 1 0 -1.919784 0.150866 1.267488 7 1 0 -2.262575 -1.952098 0.126578 8 1 0 -1.324821 -1.341570 -1.314462 9 6 0 1.715988 -1.149498 0.332467 10 1 0 2.263921 -1.950535 -0.126616 11 1 0 1.325746 -1.340682 1.314436 12 6 0 1.525769 0.001233 -0.276804 13 6 0 0.724663 1.147315 0.287576 14 1 0 1.919679 0.152214 -1.267486 15 1 0 1.201704 2.088913 0.034981 16 1 0 0.677934 1.080178 1.368692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084207 1.752332 0.000000 4 C 1.507912 2.135565 2.142569 0.000000 5 C 2.502017 3.292461 2.668853 1.315894 0.000000 6 H 2.199206 2.441867 3.058183 1.076760 2.072630 7 H 3.483898 4.179900 3.733166 2.092086 1.073615 8 H 2.757875 3.662583 2.506625 2.091122 1.073826 9 C 3.408539 4.374730 3.687518 3.440035 3.495022 10 H 4.307653 5.323476 4.402742 4.281329 4.063929 11 H 3.600203 4.469065 4.132216 3.317487 3.463493 12 C 2.525963 3.443895 2.686063 3.101350 3.440035 13 C 1.560003 2.169217 2.171885 2.525963 3.408539 14 H 2.991026 3.875408 2.760797 3.778765 3.972914 15 H 2.169217 2.405863 2.554312 3.443895 4.374730 16 H 2.171885 2.554312 3.055087 2.686063 3.687518 6 7 8 9 10 6 H 0.000000 7 H 2.416948 0.000000 8 H 3.041022 1.824480 0.000000 9 C 3.972914 4.063929 3.463493 0.000000 10 H 4.884956 4.533572 3.828953 1.073615 0.000000 11 H 3.572168 3.828954 3.733178 1.073826 1.824480 12 C 3.778765 4.281328 3.317487 1.315894 2.092086 13 C 2.991026 4.307652 3.600202 2.502017 3.483898 14 H 4.600823 4.884956 3.572168 2.072630 2.416948 15 H 3.875408 5.323475 4.469065 3.292460 4.179900 16 H 2.760797 4.402742 4.132216 2.668853 3.733166 11 12 13 14 15 11 H 0.000000 12 C 2.091122 0.000000 13 C 2.757875 1.507912 0.000000 14 H 3.041022 1.076760 2.199206 0.000000 15 H 3.662583 2.135565 1.085348 2.441867 0.000000 16 H 2.506625 2.142569 1.084207 3.058183 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388866 2.7879982 2.0169343 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 222.6415213661 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689822870 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 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 0.000120234 -0.000395652 -0.000324675 2 1 0.000033288 -0.000049725 -0.000087263 3 1 0.000040259 -0.000077097 0.000016732 4 6 -0.000400805 -0.000109202 -0.000149081 5 6 -0.001775123 0.000496211 -0.000090198 6 1 0.000045002 -0.000002207 -0.000030184 7 1 -0.000172078 0.000097188 0.000000196 8 1 -0.000241693 0.000039679 0.000020661 9 6 0.001774779 0.000497433 0.000090208 10 1 0.000172011 0.000097307 -0.000000194 11 1 0.000241665 0.000039846 -0.000020661 12 6 0.000400881 -0.000108927 0.000149079 13 6 -0.000119961 -0.000395740 0.000324667 14 1 -0.000045000 -0.000002239 0.000030184 15 1 -0.000033254 -0.000049750 0.000087262 16 1 -0.000040206 -0.000077124 -0.000016734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775123 RMS 0.000408150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029693573 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 8.79749 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723571 1.140704 -0.291698 2 1 0 -1.200473 2.084761 -0.047876 3 1 0 -0.671433 1.066435 -1.372115 4 6 0 -1.530939 0.000711 0.275936 5 6 0 -1.742401 -1.145174 -0.335358 6 1 0 -1.913129 0.153116 1.271051 7 1 0 -2.296031 -1.940540 0.126676 8 1 0 -1.364952 -1.337924 -1.322121 9 6 0 1.743190 -1.143979 0.335336 10 1 0 2.297368 -1.938955 -0.126714 11 1 0 1.365874 -1.337008 1.322095 12 6 0 1.530938 0.001772 -0.275936 13 6 0 0.722785 1.141197 0.291720 14 1 0 1.913023 0.154459 -1.271048 15 1 0 1.199035 2.085587 0.047916 16 1 0 0.670698 1.066871 1.372136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752279 0.000000 4 C 1.507858 2.134789 2.142567 0.000000 5 C 2.503030 3.287676 2.667031 1.315846 0.000000 6 H 2.198309 2.445138 3.059786 1.076824 2.072500 7 H 3.484499 4.175376 3.731969 2.091913 1.073587 8 H 2.759844 3.655889 2.502881 2.091239 1.073928 9 C 3.420214 4.385974 3.692117 3.468972 3.549532 10 H 4.317128 5.332109 4.404222 4.310495 4.122300 11 H 3.620659 4.491265 4.145592 3.357897 3.527794 12 C 2.525912 3.442595 2.680589 3.111215 3.468972 13 C 1.559590 2.168999 2.172045 2.525912 3.420214 14 H 2.980509 3.862133 2.742504 3.778581 3.990825 15 H 2.168999 2.401420 2.560041 3.442595 4.385974 16 H 2.172045 2.560041 3.054870 2.680589 3.692117 6 7 8 9 10 6 H 0.000000 7 H 2.416527 0.000000 8 H 3.041092 1.824573 0.000000 9 C 3.990825 4.122300 3.527794 0.000000 10 H 4.904976 4.600382 3.899080 1.073587 0.000000 11 H 3.602074 3.899080 3.801223 1.073928 1.824573 12 C 3.778581 4.310495 3.357896 1.315846 2.091913 13 C 2.980509 4.317128 3.620658 2.503030 3.484499 14 H 4.593660 4.904976 3.602074 2.072500 2.416527 15 H 3.862133 5.332109 4.491265 3.287676 4.175376 16 H 2.742504 4.404222 4.145592 2.667031 3.731969 11 12 13 14 15 11 H 0.000000 12 C 2.091239 0.000000 13 C 2.759844 1.507858 0.000000 14 H 3.041092 1.076824 2.198309 0.000000 15 H 3.655889 2.134789 1.085416 2.445138 0.000000 16 H 2.502881 2.142567 1.084222 3.059786 1.752279 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): 4.9736060 2.7398541 1.9991296 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 222.2982982788 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690087555 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080090 -0.000325407 -0.000218743 2 1 0.000024937 -0.000040444 -0.000059198 3 1 0.000025839 -0.000056871 0.000014126 4 6 -0.000317166 -0.000174505 -0.000124626 5 6 -0.001460208 0.000484390 -0.000119691 6 1 0.000047687 -0.000021435 -0.000036160 7 1 -0.000139947 0.000080642 -0.000005248 8 1 -0.000210141 0.000052962 0.000027500 9 6 0.001459873 0.000485394 0.000119700 10 1 0.000139891 0.000080739 0.000005250 11 1 0.000210104 0.000053107 -0.000027499 12 6 0.000317287 -0.000174288 0.000124623 13 6 -0.000079865 -0.000325465 0.000218736 14 1 -0.000047672 -0.000021469 0.000036159 15 1 -0.000024909 -0.000040462 0.000059197 16 1 -0.000025800 -0.000056888 -0.000014127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460208 RMS 0.000340076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036884748 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.11167 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722082 1.134751 -0.294830 2 1 0 -1.198100 2.081099 -0.057947 3 1 0 -0.666023 1.054742 -1.374660 4 6 0 -1.535474 0.000427 0.275419 5 6 0 -1.769618 -1.139088 -0.339420 6 1 0 -1.904467 0.152551 1.275618 7 1 0 -2.328664 -1.929253 0.124943 8 1 0 -1.406493 -1.331640 -1.331694 9 6 0 1.770403 -1.137874 0.339398 10 1 0 2.329993 -1.927645 -0.124980 11 1 0 1.407411 -1.330696 1.331668 12 6 0 1.535474 0.001491 -0.275419 13 6 0 0.721300 1.135243 0.294852 14 1 0 1.904362 0.153888 -1.275615 15 1 0 1.196664 2.081924 0.057987 16 1 0 0.665296 1.055174 1.374680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084241 1.752213 0.000000 4 C 1.507806 2.134046 2.142495 0.000000 5 C 2.503930 3.282601 2.665058 1.315806 0.000000 6 H 2.197512 2.448806 3.061318 1.076892 2.072406 7 H 3.485030 4.170677 3.730605 2.091759 1.073557 8 H 2.761628 3.648650 2.498992 2.091375 1.074031 9 C 3.432136 4.396781 3.698883 3.496949 3.604518 10 H 4.326925 5.340595 4.408224 4.338159 4.180266 11 H 3.641245 4.512212 4.160968 3.398253 3.594825 12 C 2.526106 3.441582 2.676613 3.119959 3.496949 13 C 1.559191 2.168687 2.172191 2.526106 3.432136 14 H 2.970225 3.849951 2.725477 3.776470 4.005793 15 H 2.168687 2.397569 2.564602 3.441582 4.396781 16 H 2.172191 2.564602 3.054715 2.676613 3.698883 6 7 8 9 10 6 H 0.000000 7 H 2.416175 0.000000 8 H 3.041196 1.824645 0.000000 9 C 4.005793 4.180266 3.594825 0.000000 10 H 4.921336 4.665356 3.971487 1.073557 0.000000 11 H 3.629284 3.971487 3.874475 1.074031 1.824645 12 C 3.776470 4.338158 3.398253 1.315806 2.091759 13 C 2.970225 4.326925 3.641245 2.503930 3.485030 14 H 4.584318 4.921336 3.629284 2.072406 2.416175 15 H 3.849951 5.340595 4.512212 3.282601 4.170677 16 H 2.725477 4.408224 4.160968 2.665058 3.730605 11 12 13 14 15 11 H 0.000000 12 C 2.091375 0.000000 13 C 2.761628 1.507806 0.000000 14 H 3.041196 1.076892 2.197512 0.000000 15 H 3.648650 2.134046 1.085487 2.448806 0.000000 16 H 2.498992 2.142495 1.084241 3.061318 1.752213 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): 5.0095798 2.6929406 1.9817391 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 221.9642620991 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690306328 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000047295 -0.000261660 -0.000130397 2 1 0.000016327 -0.000030226 -0.000035218 3 1 0.000014413 -0.000039221 0.000009621 4 6 -0.000244532 -0.000238599 -0.000104706 5 6 -0.001183407 0.000478792 -0.000142753 6 1 0.000052239 -0.000040645 -0.000048043 7 1 -0.000113271 0.000063976 -0.000008801 8 1 -0.000184641 0.000067037 0.000040815 9 6 0.001183077 0.000479605 0.000142762 10 1 0.000113227 0.000064054 0.000008803 11 1 0.000184594 0.000067165 -0.000040814 12 6 0.000244697 -0.000238431 0.000104701 13 6 -0.000047114 -0.000261695 0.000130392 14 1 -0.000052211 -0.000040681 0.000048042 15 1 -0.000016306 -0.000030238 0.000035217 16 1 -0.000014386 -0.000039231 -0.000009621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183407 RMS 0.000283848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049197970 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.42576 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721061 1.129112 -0.296777 2 1 0 -1.196215 2.077140 -0.064564 3 1 0 -0.662757 1.045150 -1.376214 4 6 0 -1.539103 -0.000866 0.275317 5 6 0 -1.796613 -1.132387 -0.344855 6 1 0 -1.893210 0.148515 1.281374 7 1 0 -2.359972 -1.918495 0.121108 8 1 0 -1.449500 -1.322213 -1.343481 9 6 0 1.797393 -1.131155 0.344833 10 1 0 2.361294 -1.916865 -0.121145 11 1 0 1.450411 -1.321239 1.343455 12 6 0 1.539103 0.000201 -0.275317 13 6 0 0.720283 1.129603 0.296799 14 1 0 1.893107 0.149845 -1.281371 15 1 0 1.194783 2.077963 0.064605 16 1 0 0.662036 1.045580 1.376234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133354 2.142355 0.000000 5 C 2.504696 3.277210 2.662892 1.315775 0.000000 6 H 2.196830 2.452947 3.062800 1.076966 2.072356 7 H 3.485479 4.165802 3.729035 2.091628 1.073527 8 H 2.763188 3.640794 2.494883 2.091529 1.074139 9 C 3.444282 4.407091 3.708186 3.523434 3.659583 10 H 4.337020 5.348939 4.415158 4.363638 4.237174 11 H 3.661950 4.531681 4.178741 3.438241 3.664590 12 C 2.526508 3.440939 2.674337 3.127067 3.523434 13 C 1.558783 2.168265 2.172303 2.526508 3.444282 14 H 2.960112 3.839140 2.709798 3.771744 4.016866 15 H 2.168265 2.394484 2.567706 3.440939 4.407091 16 H 2.172303 2.567706 3.054677 2.674337 3.708186 6 7 8 9 10 6 H 0.000000 7 H 2.415908 0.000000 8 H 3.041345 1.824701 0.000000 9 C 4.016866 4.237174 3.664590 0.000000 10 H 4.932916 4.727478 4.045970 1.073527 0.000000 11 H 3.652921 4.045970 3.953367 1.074139 1.824701 12 C 3.771744 4.363638 3.438241 1.315775 2.091628 13 C 2.960113 4.337020 3.661950 2.504696 3.485479 14 H 4.572074 4.932916 3.652921 2.072356 2.415908 15 H 3.839140 5.348939 4.531681 3.277210 4.165802 16 H 2.709798 4.415157 4.178741 2.662892 3.729035 11 12 13 14 15 11 H 0.000000 12 C 2.091529 0.000000 13 C 2.763188 1.507758 0.000000 14 H 3.041345 1.076966 2.196830 0.000000 15 H 3.640794 2.133354 1.085565 2.452947 0.000000 16 H 2.494883 2.142355 1.084267 3.062800 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463652 2.6477928 1.9650135 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 221.6439806447 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690487527 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022284 -0.000205297 -0.000060753 2 1 0.000008624 -0.000020519 -0.000015952 3 1 0.000005812 -0.000024528 0.000005145 4 6 -0.000186381 -0.000299802 -0.000090088 5 6 -0.000945840 0.000479511 -0.000158171 6 1 0.000058785 -0.000059714 -0.000068934 7 1 -0.000091905 0.000047875 -0.000011031 8 1 -0.000165678 0.000082032 0.000063821 9 6 0.000945509 0.000480160 0.000158181 10 1 0.000091872 0.000047938 0.000011032 11 1 0.000165621 0.000082147 -0.000063820 12 6 0.000186588 -0.000299674 0.000090082 13 6 -0.000022142 -0.000205313 0.000060749 14 1 -0.000058744 -0.000059756 0.000068933 15 1 -0.000008610 -0.000020525 0.000015951 16 1 -0.000005795 -0.000024532 -0.000005145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945840 RMS 0.000240739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070410247 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 9.73977 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720554 1.123944 -0.297433 2 1 0 -1.194982 2.072946 -0.067316 3 1 0 -0.661815 1.038081 -1.376735 4 6 0 -1.541584 -0.003305 0.275647 5 6 0 -1.823050 -1.125094 -0.351707 6 1 0 -1.878952 0.140531 1.288329 7 1 0 -2.389400 -1.908528 0.115067 8 1 0 -1.493773 -1.309325 -1.357519 9 6 0 1.823826 -1.123843 0.351685 10 1 0 2.390715 -1.906878 -0.115104 11 1 0 1.494676 -1.308321 1.357494 12 6 0 1.541586 -0.002237 -0.275647 13 6 0 0.719779 1.124434 0.297455 14 1 0 1.878855 0.141852 -1.288326 15 1 0 1.193553 2.073768 0.067356 16 1 0 0.661099 1.038510 1.376755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085652 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132738 2.142159 0.000000 5 C 2.505317 3.271514 2.660540 1.315753 0.000000 6 H 2.196276 2.457603 3.064243 1.077048 2.072354 7 H 3.485841 4.160772 3.727268 2.091519 1.073499 8 H 2.764498 3.632307 2.490549 2.091699 1.074254 9 C 3.456554 4.416811 3.720183 3.547868 3.714091 10 H 4.347312 5.357099 4.425204 4.386257 4.292201 11 H 3.682653 4.549429 4.199055 3.477403 3.736609 12 C 2.527060 3.440725 2.673879 3.132070 3.547868 13 C 1.558348 2.167727 2.172365 2.527060 3.456554 14 H 2.950135 3.829943 2.695560 3.763839 4.023246 15 H 2.167727 2.392329 2.569131 3.440725 4.416811 16 H 2.172365 2.569131 3.054801 2.673879 3.720183 6 7 8 9 10 6 H 0.000000 7 H 2.415729 0.000000 8 H 3.041539 1.824747 0.000000 9 C 4.023246 4.292201 3.736609 0.000000 10 H 4.938782 4.785654 4.121883 1.073499 0.000000 11 H 3.672237 4.121883 4.037589 1.074254 1.824747 12 C 3.763839 4.386257 3.477403 1.315753 2.091519 13 C 2.950135 4.347311 3.682653 2.505317 3.485841 14 H 4.556344 4.938782 3.672237 2.072354 2.415729 15 H 3.829943 5.357099 4.549429 3.271514 4.160772 16 H 2.695560 4.425204 4.199055 2.660540 3.727268 11 12 13 14 15 11 H 0.000000 12 C 2.091699 0.000000 13 C 2.764498 1.507713 0.000000 14 H 3.041539 1.077048 2.196276 0.000000 15 H 3.632307 2.132738 1.085652 2.457603 0.000000 16 H 2.490549 2.142159 1.084304 3.064243 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834050 2.6050443 1.9492293 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 221.3429388342 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690639497 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004452 -0.000156897 -0.000009512 2 1 0.000003204 -0.000013302 -0.000001794 3 1 -0.000000503 -0.000013064 0.000003077 4 6 -0.000145027 -0.000354192 -0.000080324 5 6 -0.000748724 0.000484077 -0.000166290 6 1 0.000066850 -0.000077737 -0.000100049 7 1 -0.000075122 0.000033568 -0.000013054 8 1 -0.000152909 0.000097189 0.000097566 9 6 0.000748390 0.000484589 0.000166299 10 1 0.000075098 0.000033620 0.000013055 11 1 0.000152841 0.000097296 -0.000097564 12 6 0.000145271 -0.000354093 0.000080317 13 6 -0.000004344 -0.000156900 0.000009509 14 1 -0.000066796 -0.000077785 0.000100047 15 1 -0.000003195 -0.000013304 0.000001793 16 1 0.000000512 -0.000013064 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748724 RMS 0.000211188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103310434 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05374 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720550 1.119349 -0.296821 2 1 0 -1.194475 2.068586 -0.066164 3 1 0 -0.663143 1.033714 -1.376263 4 6 0 -1.542802 -0.006914 0.276346 5 6 0 -1.848604 -1.117286 -0.359832 6 1 0 -1.861662 0.128516 1.296247 7 1 0 -2.416537 -1.899526 0.106963 8 1 0 -1.538880 -1.292999 -1.373475 9 6 0 1.849373 -1.116018 0.359810 10 1 0 2.417846 -1.897858 -0.107000 11 1 0 1.539772 -1.291964 1.373450 12 6 0 1.542807 -0.005845 -0.276346 13 6 0 0.719779 1.119840 0.296843 14 1 0 1.861573 0.129824 -1.296245 15 1 0 1.193049 2.069407 0.066205 16 1 0 0.662430 1.034144 1.376283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752037 0.000000 4 C 1.507676 2.132215 2.141920 0.000000 5 C 2.505796 3.265563 2.658054 1.315737 0.000000 6 H 2.195849 2.462757 3.065639 1.077131 2.072388 7 H 3.486118 4.155637 3.725352 2.091431 1.073474 8 H 2.765551 3.623248 2.486065 2.091874 1.074372 9 C 3.468795 4.425853 3.734707 3.569865 3.767349 10 H 4.357649 5.364998 4.438201 4.405605 4.344629 11 H 3.703147 4.565292 4.221674 3.515288 3.809969 12 C 2.527700 3.440952 2.675204 3.134717 3.569865 13 C 1.557878 2.167086 2.172366 2.527700 3.468795 14 H 2.940300 3.822476 2.682836 3.752533 4.024619 15 H 2.167086 2.391191 2.568817 3.440952 4.425853 16 H 2.172366 2.568817 3.055103 2.675204 3.734707 6 7 8 9 10 6 H 0.000000 7 H 2.415624 0.000000 8 H 3.041761 1.824789 0.000000 9 C 4.024619 4.344629 3.809969 0.000000 10 H 4.938570 4.839115 4.198273 1.073474 0.000000 11 H 3.686933 4.198273 4.125978 1.074372 1.824789 12 C 3.752533 4.405605 3.515288 1.315737 2.091431 13 C 2.940300 4.357649 3.703147 2.505796 3.486118 14 H 4.536903 4.938570 3.686933 2.072388 2.415624 15 H 3.822476 5.364998 4.565292 3.265563 4.155637 16 H 2.682836 4.438201 4.221674 2.658054 3.725352 11 12 13 14 15 11 H 0.000000 12 C 2.091874 0.000000 13 C 2.765551 1.507676 0.000000 14 H 3.041761 1.077131 2.195849 0.000000 15 H 3.623248 2.132215 1.085752 2.462757 0.000000 16 H 2.486065 2.141920 1.084354 3.065639 1.752037 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): 5.1202278 2.5651984 1.9345868 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 221.0656602393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690769850 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007604 -0.000116713 0.000025063 2 1 0.000000965 -0.000010150 0.000007333 3 1 -0.000005192 -0.000004840 0.000005046 4 6 -0.000119641 -0.000396796 -0.000074245 5 6 -0.000591910 0.000488113 -0.000168452 6 1 0.000075077 -0.000093003 -0.000138694 7 1 -0.000061805 0.000022390 -0.000015864 8 1 -0.000144716 0.000110707 0.000138931 9 6 0.000591573 0.000488517 0.000168462 10 1 0.000061790 0.000022432 0.000015865 11 1 0.000144639 0.000110809 -0.000138929 12 6 0.000119914 -0.000396714 0.000074238 13 6 0.000007684 -0.000116707 -0.000025065 14 1 -0.000075013 -0.000093057 0.000138691 15 1 -0.000000958 -0.000010150 -0.000007334 16 1 0.000005196 -0.000004837 -0.000005046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591910 RMS 0.000193584 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.146412947 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.36774 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720981 1.115339 -0.295105 2 1 0 -1.194648 2.064112 -0.061518 3 1 0 -0.666436 1.031892 -1.374927 4 6 0 -1.542814 -0.011589 0.277282 5 6 0 -1.873090 -1.109067 -0.368926 6 1 0 -1.841687 0.112823 1.304695 7 1 0 -2.441300 -1.891500 0.097161 8 1 0 -1.584335 -1.273600 -1.390720 9 6 0 1.873854 -1.107783 0.368904 10 1 0 2.442604 -1.889815 -0.097197 11 1 0 1.585212 -1.272534 1.390696 12 6 0 1.542822 -0.010520 -0.277283 13 6 0 0.720212 1.115830 0.295126 14 1 0 1.841609 0.114118 -1.304692 15 1 0 1.193225 2.064934 0.061558 16 1 0 0.665724 1.032325 1.374947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131792 2.141655 0.000000 5 C 2.506149 3.259424 2.655515 1.315723 0.000000 6 H 2.195536 2.468344 3.066965 1.077209 2.072440 7 H 3.486323 4.150444 3.723360 2.091360 1.073453 8 H 2.766366 3.613718 2.481548 2.092039 1.074483 9 C 3.480854 4.434172 3.751297 3.589381 3.818898 10 H 4.367881 5.372561 4.453660 4.421711 4.394157 11 H 3.723223 4.579274 4.246053 3.551651 3.883664 12 C 2.528375 3.441568 2.678108 3.135075 3.589381 13 C 1.557373 2.166362 2.172306 2.528375 3.480854 14 H 2.930628 3.816650 2.671616 3.738016 4.021297 15 H 2.166362 2.391042 2.566904 3.441568 4.434172 16 H 2.172306 2.566904 3.055561 2.678108 3.751297 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041983 1.824824 0.000000 9 C 4.021297 4.394157 3.883664 0.000000 10 H 4.932647 4.887770 4.274243 1.073453 0.000000 11 H 3.697330 4.274243 4.216907 1.074483 1.824824 12 C 3.738016 4.421711 3.551651 1.315723 2.091360 13 C 2.930628 4.367881 3.723223 2.506149 3.486323 14 H 4.513931 4.932647 3.697330 2.072440 2.415571 15 H 3.816650 5.372561 4.579274 3.259424 4.150444 16 H 2.671616 4.453660 4.246053 2.655515 3.723360 11 12 13 14 15 11 H 0.000000 12 C 2.092039 0.000000 13 C 2.766366 1.507648 0.000000 14 H 3.041983 1.077209 2.195536 0.000000 15 H 3.613718 2.131792 1.085861 2.468344 0.000000 16 H 2.481548 2.141655 1.084414 3.066965 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1566809 2.5283988 1.9211180 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 220.8138446102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000222 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690884724 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015483 -0.000084789 0.000046086 2 1 0.000001626 -0.000011037 0.000012206 3 1 -0.000008717 0.000000517 0.000010658 4 6 -0.000106579 -0.000424752 -0.000070885 5 6 -0.000472311 0.000488139 -0.000166027 6 1 0.000081588 -0.000103880 -0.000178932 7 1 -0.000051044 0.000014933 -0.000019595 8 1 -0.000138627 0.000120626 0.000181534 9 6 0.000471974 0.000488461 0.000166037 10 1 0.000051034 0.000014967 0.000019595 11 1 0.000138543 0.000120725 -0.000181531 12 6 0.000106872 -0.000424680 0.000070877 13 6 0.000015542 -0.000084777 -0.000046087 14 1 -0.000081517 -0.000103940 0.000178930 15 1 -0.000001618 -0.000011038 -0.000012207 16 1 0.000008716 0.000000523 -0.000010658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488461 RMS 0.000184293 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193580159 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 10.68182 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721741 1.111830 -0.292532 2 1 0 -1.195366 2.059542 -0.054074 3 1 0 -0.671239 1.032196 -1.372903 4 6 0 -1.541809 -0.017146 0.278297 5 6 0 -1.896530 -1.100524 -0.378634 6 1 0 -1.819589 0.094079 1.313182 7 1 0 -2.463944 -1.884306 0.086116 8 1 0 -1.629786 -1.251671 -1.408550 9 6 0 1.897288 -1.099224 0.378612 10 1 0 2.465242 -1.882605 -0.086153 11 1 0 1.630648 -1.250574 1.408526 12 6 0 1.541820 -0.016078 -0.278297 13 6 0 0.720974 1.112322 0.292553 14 1 0 1.819523 0.095359 -1.313180 15 1 0 1.193946 2.060364 0.054114 16 1 0 0.670528 1.032632 1.372923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085974 0.000000 3 H 1.084479 1.751988 0.000000 4 C 1.507629 2.131461 2.141372 0.000000 5 C 2.506403 3.253150 2.652999 1.315710 0.000000 6 H 2.195314 2.474285 3.068196 1.077274 2.072495 7 H 3.486471 4.145223 3.721359 2.091304 1.073436 8 H 2.766980 3.603811 2.477121 2.092186 1.074581 9 C 3.492636 4.441793 3.769362 3.606708 3.868654 10 H 4.377910 5.379740 4.470940 4.434999 4.440974 11 H 3.742765 4.591560 4.271542 3.586537 3.956949 12 C 2.529049 3.442479 2.682289 3.133459 3.606708 13 C 1.556840 2.165580 2.172194 2.529049 3.492636 14 H 2.921123 3.812207 2.661791 3.720754 4.014046 15 H 2.165580 2.391761 2.563674 3.442479 4.441793 16 H 2.172194 2.563674 3.056126 2.682289 3.769362 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042185 1.824849 0.000000 9 C 4.014046 4.440974 3.956949 0.000000 10 H 4.921909 4.932195 4.349260 1.073436 0.000000 11 H 3.704230 4.349260 4.308868 1.074581 1.824849 12 C 3.720754 4.434999 3.586537 1.315710 2.091304 13 C 2.921123 4.377910 3.742765 2.506403 3.486471 14 H 4.487863 4.921909 3.704230 2.072495 2.415551 15 H 3.812207 5.379740 4.591560 3.253150 4.145223 16 H 2.661791 4.470940 4.271542 2.652999 3.721359 11 12 13 14 15 11 H 0.000000 12 C 2.092186 0.000000 13 C 2.766980 1.507629 0.000000 14 H 3.042185 1.077274 2.195314 0.000000 15 H 3.603811 2.131461 1.085974 2.474285 0.000000 16 H 2.477121 2.141372 1.084479 3.068196 1.751988 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): 5.1929925 2.4943996 1.9086850 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 220.5859823686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988489 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020444 -0.000060736 0.000057333 2 1 0.000003962 -0.000014429 0.000014081 3 1 -0.000011256 0.000003667 0.000017915 4 6 -0.000101571 -0.000439242 -0.000069824 5 6 -0.000383623 0.000483622 -0.000159954 6 1 0.000085003 -0.000109846 -0.000215224 7 1 -0.000042412 0.000010711 -0.000023593 8 1 -0.000132509 0.000126046 0.000219623 9 6 0.000383290 0.000483883 0.000159964 10 1 0.000042405 0.000010740 0.000023593 11 1 0.000132422 0.000126141 -0.000219620 12 6 0.000101873 -0.000439173 0.000069816 13 6 0.000020486 -0.000060721 -0.000057335 14 1 -0.000084927 -0.000109909 0.000215221 15 1 -0.000003952 -0.000014431 -0.000014081 16 1 0.000011253 0.000003675 -0.000017915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483883 RMS 0.000179445 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 = 0.000000367 at pt 21 Maximum DWI gradient std dev = 0.238172587 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.99599 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722722 1.108700 -0.289358 2 1 0 -1.196472 2.054865 -0.044578 3 1 0 -0.677096 1.034121 -1.370372 4 6 0 -1.540022 -0.023394 0.279244 5 6 0 -1.919087 -1.091711 -0.388644 6 1 0 -1.795938 0.072946 1.321285 7 1 0 -2.484902 -1.877723 0.074250 8 1 0 -1.675068 -1.227747 -1.426359 9 6 0 1.919839 -1.090395 0.388623 10 1 0 2.486196 -1.876008 -0.074286 11 1 0 1.675914 -1.226619 1.426335 12 6 0 1.540038 -0.022326 -0.279244 13 6 0 0.721957 1.109192 0.289379 14 1 0 1.795887 0.074210 -1.321284 15 1 0 1.195055 2.055689 0.044618 16 1 0 0.676382 1.034561 1.370392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131208 2.141077 0.000000 5 C 2.506582 3.246767 2.650565 1.315700 0.000000 6 H 2.195165 2.480513 3.069313 1.077323 2.072547 7 H 3.486576 4.139979 3.719399 2.091258 1.073421 8 H 2.767439 3.593594 2.472878 2.092315 1.074664 9 C 3.504113 4.448789 3.788364 3.622306 3.916823 10 H 4.387698 5.386529 4.489443 4.446076 4.485584 11 H 3.761751 4.602427 4.297577 3.620196 4.029440 12 C 2.529704 3.443586 2.687437 3.130284 3.622305 13 C 1.556289 2.164763 2.172040 2.529704 3.504113 14 H 2.911775 3.808831 2.653202 3.701284 4.003776 15 H 2.164763 2.393191 2.559443 3.443586 4.448789 16 H 2.172040 2.559443 3.056745 2.687437 3.788364 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042361 1.824863 0.000000 9 C 4.003776 4.485584 4.029440 0.000000 10 H 4.907414 4.973317 4.423174 1.073421 0.000000 11 H 3.708593 4.423174 4.400790 1.074664 1.824863 12 C 3.701284 4.446076 3.620196 1.315700 2.091258 13 C 2.911775 4.387698 3.761751 2.506582 3.486576 14 H 4.459191 4.907414 3.708593 2.072547 2.415549 15 H 3.808831 5.386529 4.602427 3.246767 4.139979 16 H 2.653202 4.489443 4.297577 2.650565 3.719399 11 12 13 14 15 11 H 0.000000 12 C 2.092315 0.000000 13 C 2.767439 1.507621 0.000000 14 H 3.042361 1.077323 2.195165 0.000000 15 H 3.593594 2.131208 1.086088 2.480513 0.000000 16 H 2.472878 2.141077 1.084544 3.069313 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2296360 2.4627317 1.8970587 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 220.3785541805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691083955 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023336 -0.000043471 0.000062216 2 1 0.000006735 -0.000018572 0.000014163 3 1 -0.000012895 0.000005304 0.000024866 4 6 -0.000101394 -0.000443967 -0.000070837 5 6 -0.000317887 0.000476037 -0.000150905 6 1 0.000085002 -0.000111513 -0.000245007 7 1 -0.000035683 0.000008689 -0.000027128 8 1 -0.000125276 0.000127314 0.000250675 9 6 0.000317558 0.000476253 0.000150914 10 1 0.000035677 0.000008713 0.000027128 11 1 0.000125188 0.000127405 -0.000250673 12 6 0.000101700 -0.000443898 0.000070829 13 6 0.000023367 -0.000043453 -0.000062217 14 1 -0.000084925 -0.000111576 0.000245005 15 1 -0.000006722 -0.000018576 -0.000014163 16 1 0.000012891 0.000005313 -0.000024865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476253 RMS 0.000176430 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 = 0.000000412 at pt 23 Maximum DWI gradient std dev = 0.276857638 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 11.31022 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723838 1.105821 -0.285792 2 1 0 -1.197828 2.050061 -0.033661 3 1 0 -0.683628 1.037214 -1.367479 4 6 0 -1.537671 -0.030169 0.280009 5 6 0 -1.940968 -1.082654 -0.398728 6 1 0 -1.771210 0.049980 1.328691 7 1 0 -2.504628 -1.871532 0.061880 8 1 0 -1.720140 -1.202253 -1.443706 9 6 0 1.941714 -1.081323 0.398707 10 1 0 2.505917 -1.869804 -0.061917 11 1 0 1.720969 -1.201095 1.443683 12 6 0 1.537691 -0.029104 -0.280009 13 6 0 0.723075 1.106314 0.285814 14 1 0 1.771176 0.051227 -1.328690 15 1 0 1.196414 2.050886 0.033700 16 1 0 0.682912 1.037658 1.367499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086198 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131019 2.140774 0.000000 5 C 2.506707 3.240283 2.648249 1.315696 0.000000 6 H 2.195073 2.486985 3.070310 1.077358 2.072596 7 H 3.486649 4.134701 3.717515 2.091221 1.073407 8 H 2.767777 3.583097 2.468883 2.092431 1.074731 9 C 3.515296 4.455247 3.807891 3.636637 3.963726 10 H 4.397247 5.392946 4.508708 4.455533 4.528558 11 H 3.780215 4.612150 4.323742 3.652935 4.101011 12 C 2.530336 3.444804 2.693303 3.125935 3.636637 13 C 1.555729 2.163929 2.171858 2.530336 3.515296 14 H 2.902567 3.806235 2.645701 3.680082 3.991306 15 H 2.163929 2.395189 2.554485 3.444804 4.455247 16 H 2.171858 2.554485 3.057375 2.693303 3.807891 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042512 1.824869 0.000000 9 C 3.991306 4.528558 4.101011 0.000000 10 H 4.890111 5.012074 4.496057 1.073407 0.000000 11 H 3.711297 4.496057 4.492021 1.074731 1.824869 12 C 3.680082 4.455533 3.652935 1.315696 2.091221 13 C 2.902567 4.397247 3.780215 2.506707 3.486649 14 H 4.428338 4.890111 3.711297 2.072596 2.415558 15 H 3.806235 5.392946 4.612150 3.240283 4.134701 16 H 2.645701 4.508708 4.323742 2.648249 3.717515 11 12 13 14 15 11 H 0.000000 12 C 2.092431 0.000000 13 C 2.767777 1.507623 0.000000 14 H 3.042512 1.077358 2.195073 0.000000 15 H 3.583097 2.131019 1.086198 2.486985 0.000000 16 H 2.468883 2.140774 1.084606 3.070310 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2671460 2.4328978 1.8860032 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 220.1875805266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691172777 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000024748 -0.000031420 0.000063178 2 1 0.000009235 -0.000022387 0.000013277 3 1 -0.000013757 0.000005973 0.000030526 4 6 -0.000104151 -0.000442567 -0.000073572 5 6 -0.000267454 0.000466901 -0.000139425 6 1 0.000082025 -0.000109921 -0.000268345 7 1 -0.000030546 0.000007915 -0.000029823 8 1 -0.000116674 0.000125347 0.000274903 9 6 0.000267132 0.000467082 0.000139434 10 1 0.000030540 0.000007935 0.000029823 11 1 0.000116588 0.000125433 -0.000274901 12 6 0.000104456 -0.000442497 0.000073564 13 6 0.000024770 -0.000031402 -0.000063178 14 1 -0.000081949 -0.000109983 0.000268343 15 1 -0.000009219 -0.000022392 -0.000013277 16 1 0.000013753 0.000005983 -0.000030525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467082 RMS 0.000173950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309683774 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.62448 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725026 1.103091 -0.281991 2 1 0 -1.199329 2.045106 -0.021793 3 1 0 -0.690561 1.041126 -1.364335 4 6 0 -1.534927 -0.037354 0.280512 5 6 0 -1.962359 -1.073361 -0.408730 6 1 0 -1.745762 0.025593 1.335185 7 1 0 -2.523498 -1.865555 0.049227 8 1 0 -1.765012 -1.175496 -1.460295 9 6 0 1.963098 -1.072016 0.408709 10 1 0 2.524783 -1.863813 -0.049264 11 1 0 1.765822 -1.174307 1.460273 12 6 0 1.534953 -0.036290 -0.280513 13 6 0 0.724265 1.103585 0.282013 14 1 0 1.745744 0.026822 -1.335185 15 1 0 1.197918 2.045932 0.021833 16 1 0 0.689843 1.041575 1.364355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086304 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130881 2.140467 0.000000 5 C 2.506791 3.233693 2.646074 1.315699 0.000000 6 H 2.195032 2.493675 3.071184 1.077381 2.072644 7 H 3.486698 4.129374 3.715724 2.091191 1.073393 8 H 2.768019 3.572333 2.465171 2.092538 1.074787 9 C 3.526212 4.461247 3.827657 3.650088 4.009666 10 H 4.406580 5.399020 4.528413 4.463850 4.570391 11 H 3.798203 4.620958 4.349755 3.685029 4.171653 12 C 2.530948 3.446076 2.699705 3.120723 3.650088 13 C 1.555167 2.163093 2.171657 2.530948 3.526212 14 H 2.893489 3.804198 2.639175 3.657513 3.977279 15 H 2.163093 2.397644 2.549009 3.446076 4.461247 16 H 2.171657 2.549009 3.057984 2.699705 3.827657 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042646 1.824867 0.000000 9 C 3.977279 4.570391 4.171653 0.000000 10 H 4.870740 5.049242 4.568056 1.073393 0.000000 11 H 3.713035 4.568056 4.582194 1.074787 1.824867 12 C 3.657513 4.463850 3.685029 1.315699 2.091191 13 C 2.893489 4.406580 3.798203 2.506791 3.486698 14 H 4.395622 4.870740 3.713035 2.072644 2.415574 15 H 3.804198 5.399020 4.620958 3.233693 4.129374 16 H 2.639175 4.528413 4.349755 2.646074 3.715724 11 12 13 14 15 11 H 0.000000 12 C 2.092538 0.000000 13 C 2.768019 1.507636 0.000000 14 H 3.042646 1.077381 2.195032 0.000000 15 H 3.572333 2.130881 1.086304 2.493675 0.000000 16 H 2.465171 2.140467 1.084664 3.071184 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3060049 2.4044800 1.8753220 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 220.0095767124 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: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000298 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691255808 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025095 -0.000022989 0.000061679 2 1 0.000011232 -0.000025471 0.000011867 3 1 -0.000013998 0.000006030 0.000034725 4 6 -0.000108874 -0.000437378 -0.000077536 5 6 -0.000226079 0.000456869 -0.000125893 6 1 0.000076724 -0.000105978 -0.000286438 7 1 -0.000026585 0.000007764 -0.000031625 8 1 -0.000106791 0.000121010 0.000293668 9 6 0.000225764 0.000457022 0.000125902 10 1 0.000026580 0.000007782 0.000031625 11 1 0.000106707 0.000121089 -0.000293665 12 6 0.000109176 -0.000437304 0.000077528 13 6 0.000025111 -0.000022970 -0.000061680 14 1 -0.000076651 -0.000106036 0.000286435 15 1 -0.000011215 -0.000025478 -0.000011868 16 1 0.000013994 0.000006040 -0.000034724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457022 RMS 0.000171439 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 = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338455917 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.93876 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726244 1.100434 -0.278062 2 1 0 -1.200904 2.039980 -0.009306 3 1 0 -0.697704 1.045603 -1.361017 4 6 0 -1.531921 -0.044864 0.280702 5 6 0 -1.983403 -1.063835 -0.418549 6 1 0 -1.719854 0.000077 1.340625 7 1 0 -2.541798 -1.859656 0.036434 8 1 0 -1.809700 -1.147687 -1.475934 9 6 0 1.984136 -1.062476 0.418528 10 1 0 2.543079 -1.857902 -0.036470 11 1 0 1.810491 -1.146468 1.475911 12 6 0 1.531951 -0.043802 -0.280702 13 6 0 0.725485 1.100929 0.278083 14 1 0 1.719853 0.001289 -1.340625 15 1 0 1.199497 2.040807 0.009346 16 1 0 0.696983 1.046058 1.361037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507660 2.130786 2.140158 0.000000 5 C 2.506840 3.226988 2.644050 1.315709 0.000000 6 H 2.195038 2.500565 3.071935 1.077393 2.072694 7 H 3.486729 4.123984 3.714039 2.091169 1.073380 8 H 2.768181 3.561299 2.461761 2.092641 1.074833 9 C 3.536888 4.466850 3.847472 3.662948 4.054882 10 H 4.415721 5.404779 4.548345 4.471390 4.611461 11 H 3.815758 4.629019 4.375429 3.716688 4.241396 12 C 2.531546 3.447361 2.706519 3.114881 3.662948 13 C 1.554610 2.162263 2.171446 2.531546 3.536888 14 H 2.884536 3.802563 2.633551 3.633849 3.962174 15 H 2.162263 2.400473 2.543166 3.447361 4.466850 16 H 2.171446 2.543166 3.058550 2.706519 3.847472 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042768 1.824862 0.000000 9 C 3.962174 4.611461 4.241396 0.000000 10 H 4.849853 5.085400 4.639305 1.073380 0.000000 11 H 3.714324 4.639305 4.671100 1.074833 1.824862 12 C 3.633849 4.471390 3.716688 1.315709 2.091169 13 C 2.884536 4.415721 3.815758 2.506840 3.486729 14 H 4.361271 4.849853 3.714324 2.072694 2.415598 15 H 3.802563 5.404779 4.629019 3.226988 4.123984 16 H 2.633551 4.548345 4.375429 2.644050 3.714039 11 12 13 14 15 11 H 0.000000 12 C 2.092641 0.000000 13 C 2.768181 1.507660 0.000000 14 H 3.042768 1.077393 2.195038 0.000000 15 H 3.561299 2.130786 1.086406 2.500565 0.000000 16 H 2.461761 2.140158 1.084718 3.071935 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3466077 2.3771647 1.8648677 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 219.8418238988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333310 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024645 -0.000016856 0.000058458 2 1 0.000012742 -0.000027782 0.000010123 3 1 -0.000013752 0.000005678 0.000037649 4 6 -0.000115142 -0.000429466 -0.000082199 5 6 -0.000189064 0.000445808 -0.000110466 6 1 0.000069639 -0.000100273 -0.000300556 7 1 -0.000023385 0.000007881 -0.000032612 8 1 -0.000095739 0.000114880 0.000308378 9 6 0.000188757 0.000445936 0.000110474 10 1 0.000023380 0.000007897 0.000032613 11 1 0.000095660 0.000114952 -0.000308376 12 6 0.000115438 -0.000429387 0.000082191 13 6 0.000024657 -0.000016838 -0.000058459 14 1 -0.000069570 -0.000100327 0.000300553 15 1 -0.000012723 -0.000027790 -0.000010123 16 1 0.000013748 0.000005688 -0.000037649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445936 RMS 0.000168635 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 = 0.000000448 at pt 44 Maximum DWI gradient std dev = 0.365705122 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.25303 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727462 1.097792 -0.274081 2 1 0 -1.202504 2.034668 0.003563 3 1 0 -0.704924 1.050463 -1.357580 4 6 0 -1.528748 -0.052638 0.280540 5 6 0 -2.004208 -1.054077 -0.428117 6 1 0 -1.693681 -0.026354 1.344913 7 1 0 -2.559740 -1.853738 0.023594 8 1 0 -1.854215 -1.118978 -1.490492 9 6 0 2.004934 -1.052703 0.428097 10 1 0 2.561017 -1.851973 -0.023630 11 1 0 1.854986 -1.117728 1.490471 12 6 0 1.528784 -0.051579 -0.280541 13 6 0 0.726705 1.098288 0.274102 14 1 0 1.693698 -0.025160 -1.344914 15 1 0 1.201101 2.035496 -0.003524 16 1 0 0.704200 1.050923 1.357600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086502 0.000000 3 H 1.084767 1.751843 0.000000 4 C 1.507697 2.130727 2.139849 0.000000 5 C 2.506859 3.220158 2.642182 1.315727 0.000000 6 H 2.195090 2.507645 3.072563 1.077397 2.072747 7 H 3.486743 4.118518 3.712461 2.091155 1.073368 8 H 2.768266 3.549987 2.458660 2.092741 1.074872 9 C 3.547347 4.472107 3.867206 3.675433 4.099551 10 H 4.424696 5.410250 4.568362 4.478426 4.652045 11 H 3.832911 4.636457 4.400635 3.748066 4.310267 12 C 2.532141 3.448633 2.713662 3.108587 3.675433 13 C 1.554062 2.161445 2.171229 2.532141 3.547347 14 H 2.875713 3.801219 2.628786 3.609296 3.946352 15 H 2.161445 2.403615 2.537063 3.448633 4.472107 16 H 2.171229 2.537063 3.059058 2.713662 3.867206 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042881 1.824855 0.000000 9 C 3.946352 4.652045 4.310267 0.000000 10 H 4.827862 5.120975 4.709908 1.073368 0.000000 11 H 3.715551 4.709908 4.758604 1.074872 1.824855 12 C 3.609296 4.478426 3.748066 1.315727 2.091155 13 C 2.875713 4.424696 3.832911 2.506859 3.486743 14 H 4.325449 4.827862 3.715551 2.072747 2.415632 15 H 3.801219 5.410250 4.636457 3.220158 4.118518 16 H 2.628786 4.568362 4.400635 2.642182 3.712461 11 12 13 14 15 11 H 0.000000 12 C 2.092741 0.000000 13 C 2.768266 1.507697 0.000000 14 H 3.042881 1.077397 2.195090 0.000000 15 H 3.549987 2.130727 1.086502 2.507645 0.000000 16 H 2.458660 2.139849 1.084767 3.072563 1.751843 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): 5.3892745 2.3507228 1.8545322 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 219.6822502862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405079 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 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 -0.000023551 -0.000012055 0.000053804 2 1 0.000013845 -0.000029376 0.000008101 3 1 -0.000013109 0.000005021 0.000039529 4 6 -0.000122825 -0.000419066 -0.000087077 5 6 -0.000152985 0.000433148 -0.000093104 6 1 0.000061115 -0.000093119 -0.000311603 7 1 -0.000020600 0.000008069 -0.000032862 8 1 -0.000083553 0.000107260 0.000320052 9 6 0.000152686 0.000433252 0.000093112 10 1 0.000020595 0.000008083 0.000032862 11 1 0.000083479 0.000107324 -0.000320050 12 6 0.000123114 -0.000418983 0.000087069 13 6 0.000023560 -0.000012038 -0.000053805 14 1 -0.000061051 -0.000093167 0.000311601 15 1 -0.000013824 -0.000029385 -0.000008101 16 1 0.000013106 0.000005031 -0.000039529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433252 RMS 0.000165383 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 = 0.000000525 at pt 19 Maximum DWI gradient std dev = 0.394147775 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56731 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728662 1.095118 -0.270104 2 1 0 -1.204093 2.029158 0.016635 3 1 0 -0.712122 1.055564 -1.354068 4 6 0 -1.525488 -0.060629 0.280004 5 6 0 -2.024854 -1.044086 -0.437389 6 1 0 -1.667407 -0.053533 1.347984 7 1 0 -2.577489 -1.847725 0.010775 8 1 0 -1.898554 -1.089485 -1.503883 9 6 0 2.025573 -1.042698 0.437368 10 1 0 2.578763 -1.845947 -0.010811 11 1 0 1.899305 -1.088205 1.503862 12 6 0 1.525530 -0.059571 -0.280005 13 6 0 0.727907 1.095615 0.270125 14 1 0 1.667444 -0.052357 -1.347985 15 1 0 1.202694 2.029988 -0.016595 16 1 0 0.711394 1.056028 1.354088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086593 0.000000 3 H 1.084811 1.751784 0.000000 4 C 1.507747 2.130697 2.139542 0.000000 5 C 2.506849 3.213194 2.640472 1.315753 0.000000 6 H 2.195188 2.514907 3.073068 1.077392 2.072805 7 H 3.486744 4.112964 3.710994 2.091149 1.073356 8 H 2.768276 3.538388 2.455871 2.092839 1.074906 9 C 3.557610 4.477060 3.886763 3.687718 4.143811 10 H 4.433526 5.415459 4.588358 4.485177 4.692360 11 H 3.849684 4.643370 4.425275 3.779279 4.378290 12 C 2.532743 3.449873 2.721070 3.101986 3.687718 13 C 1.553525 2.160644 2.171011 2.532743 3.557610 14 H 2.867028 3.800081 2.624854 3.584024 3.930111 15 H 2.160644 2.407016 2.530781 3.449873 4.477060 16 H 2.171011 2.530781 3.059494 2.721070 3.886763 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 3.930111 4.692360 4.378290 0.000000 10 H 4.805105 5.156298 4.779944 1.073356 0.000000 11 H 3.717026 4.779944 4.844612 1.074906 1.824848 12 C 3.584024 4.485177 3.779279 1.315753 2.091149 13 C 2.867028 4.433526 3.849684 2.506849 3.486744 14 H 4.288296 4.805105 3.717026 2.072805 2.415679 15 H 3.800081 5.415459 4.643370 3.213194 4.112964 16 H 2.624854 4.588358 4.425275 2.640472 3.710994 11 12 13 14 15 11 H 0.000000 12 C 2.092839 0.000000 13 C 2.768276 1.507747 0.000000 14 H 3.042988 1.077392 2.195188 0.000000 15 H 3.538388 2.130697 1.086593 2.514907 0.000000 16 H 2.455871 2.139542 1.084811 3.073068 1.751784 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): 5.4342797 2.3249784 1.8442322 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 219.5291818848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470529 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000021883 -0.000007913 0.000047769 2 1 0.000014602 -0.000030289 0.000005805 3 1 -0.000012115 0.000004112 0.000040515 4 6 -0.000131932 -0.000405987 -0.000091749 5 6 -0.000115328 0.000418150 -0.000073641 6 1 0.000051335 -0.000084649 -0.000320018 7 1 -0.000017968 0.000008202 -0.000032394 8 1 -0.000070199 0.000098271 0.000329225 9 6 0.000115039 0.000418228 0.000073649 10 1 0.000017963 0.000008213 0.000032394 11 1 0.000070131 0.000098326 -0.000329223 12 6 0.000132212 -0.000405898 0.000091742 13 6 0.000021888 -0.000007897 -0.000047769 14 1 -0.000051276 -0.000084691 0.000320016 15 1 -0.000014582 -0.000030299 -0.000005806 16 1 0.000012113 0.000004121 -0.000040514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418228 RMS 0.000161586 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 = 0.000000535 at pt 17 Maximum DWI gradient std dev = 0.426914872 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.88159 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729825 1.092373 -0.266183 2 1 0 -1.205643 2.023444 0.029748 3 1 0 -0.719208 1.060778 -1.350522 4 6 0 -1.522216 -0.068793 0.279073 5 6 0 -2.045414 -1.033862 -0.446324 6 1 0 -1.641191 -0.081308 1.349790 7 1 0 -2.595197 -1.841545 -0.001964 8 1 0 -1.942711 -1.059317 -1.516038 9 6 0 2.046127 -1.032460 0.446304 10 1 0 2.596466 -1.839755 0.001929 11 1 0 1.943441 -1.058006 1.516018 12 6 0 1.522264 -0.067738 -0.279074 13 6 0 0.729072 1.092871 0.266204 14 1 0 1.641246 -0.080150 -1.349792 15 1 0 1.204248 2.024275 -0.029709 16 1 0 0.718477 1.061247 1.350543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086678 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139236 0.000000 5 C 2.506811 3.206084 2.638922 1.315787 0.000000 6 H 2.195332 2.522339 3.073450 1.077380 2.072869 7 H 3.486732 4.107311 3.709638 2.091152 1.073344 8 H 2.768213 3.526491 2.453396 2.092935 1.074934 9 C 3.567697 4.481749 3.906060 3.699959 4.187780 10 H 4.442237 5.420435 4.608244 4.491843 4.732594 11 H 3.866099 4.649846 4.449269 3.810427 4.445485 12 C 2.533363 3.451071 2.728689 3.095220 3.699959 13 C 1.553002 2.159861 2.170794 2.533363 3.567697 14 H 2.858496 3.799081 2.621729 3.558205 3.913731 15 H 2.159861 2.410624 2.524393 3.451071 4.481749 16 H 2.170794 2.524393 3.059851 2.728689 3.906060 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043089 1.824839 0.000000 9 C 3.913731 4.732594 4.445485 0.000000 10 H 4.781903 5.191664 4.849478 1.073344 0.000000 11 H 3.719026 4.849478 4.929051 1.074934 1.824839 12 C 3.558205 4.491843 3.810427 1.315787 2.091152 13 C 2.858496 4.442237 3.866099 2.506811 3.486732 14 H 4.249957 4.781903 3.719026 2.072869 2.415741 15 H 3.799081 5.420435 4.649846 3.206084 4.107311 16 H 2.621729 4.608244 4.449269 2.638922 3.709638 11 12 13 14 15 11 H 0.000000 12 C 2.092935 0.000000 13 C 2.768213 1.507812 0.000000 14 H 3.043089 1.077380 2.195332 0.000000 15 H 3.526491 2.130689 1.086678 2.522339 0.000000 16 H 2.453396 2.139236 1.084851 3.073450 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4818853 2.2997784 1.8338954 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 219.3810891155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528748 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019669 -0.000003962 0.000040319 2 1 0.000015034 -0.000030488 0.000003241 3 1 -0.000010790 0.000002987 0.000040640 4 6 -0.000142485 -0.000389876 -0.000095856 5 6 -0.000074201 0.000400058 -0.000051874 6 1 0.000040395 -0.000074924 -0.000325801 7 1 -0.000015297 0.000008172 -0.000031166 8 1 -0.000055615 0.000087943 0.000335975 9 6 0.000073925 0.000400107 0.000051882 10 1 0.000015292 0.000008182 0.000031166 11 1 0.000055555 0.000087988 -0.000335974 12 6 0.000142753 -0.000389779 0.000095849 13 6 0.000019672 -0.000003947 -0.000040320 14 1 -0.000040344 -0.000074958 0.000325799 15 1 -0.000015013 -0.000030498 -0.000003242 16 1 0.000010788 0.000002996 -0.000040639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400107 RMS 0.000157199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468048667 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.19587 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730934 1.089512 -0.262371 2 1 0 -1.207127 2.017518 0.042733 3 1 0 -0.726089 1.065970 -1.346992 4 6 0 -1.519015 -0.077087 0.277732 5 6 0 -2.065964 -1.023404 -0.454888 6 1 0 -1.615206 -0.109518 1.350299 7 1 0 -2.613020 -1.835122 -0.014561 8 1 0 -1.986669 -1.028584 -1.526905 9 6 0 2.066669 -1.021988 0.454868 10 1 0 2.614285 -1.833321 0.014526 11 1 0 1.987378 -1.027243 1.526885 12 6 0 1.519067 -0.076034 -0.277733 13 6 0 0.730183 1.090011 0.262392 14 1 0 1.615281 -0.108378 -1.350301 15 1 0 1.205736 2.018350 -0.042694 16 1 0 0.725354 1.066444 1.347013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138934 0.000000 5 C 2.506747 3.198817 2.637536 1.315827 0.000000 6 H 2.195521 2.529928 3.073707 1.077360 2.072938 7 H 3.486709 4.101543 3.708398 2.091165 1.073334 8 H 2.768076 3.514283 2.451241 2.093026 1.074958 9 C 3.577632 4.486222 3.925018 3.712323 4.231585 10 H 4.450855 5.425213 4.627927 4.498644 4.772949 11 H 3.882179 4.655979 4.472540 3.841610 4.511875 12 C 2.534017 3.452216 2.736460 3.088444 3.712323 13 C 1.552495 2.159095 2.170582 2.534017 3.577632 14 H 2.850133 3.798153 2.619373 3.532036 3.897512 15 H 2.159095 2.414375 2.517969 3.452216 4.486222 16 H 2.170582 2.517969 3.060122 2.736460 3.925018 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824829 0.000000 9 C 3.897512 4.772949 4.511875 0.000000 10 H 4.758610 5.227386 4.918576 1.073334 0.000000 11 H 3.721829 4.918575 5.011854 1.074958 1.824829 12 C 3.532036 4.498644 3.841610 1.315827 2.091165 13 C 2.850133 4.450855 3.882179 2.506747 3.486709 14 H 4.210616 4.758611 3.721829 2.072938 2.415820 15 H 3.798153 5.425213 4.655979 3.198817 4.101543 16 H 2.619373 4.627927 4.472540 2.637536 3.708398 11 12 13 14 15 11 H 0.000000 12 C 2.093026 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514283 2.130697 1.086758 2.529928 0.000000 16 H 2.451241 2.138934 1.084887 3.073707 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5323727 2.2749677 1.8234483 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 219.2363582781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\chairv1IRCattempt1.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578561 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000016937 0.000000158 0.000031469 2 1 0.000015107 -0.000029866 0.000000455 3 1 -0.000009144 0.000001697 0.000039830 4 6 -0.000154385 -0.000370383 -0.000099091 5 6 -0.000028112 0.000378164 -0.000027642 6 1 0.000028385 -0.000064010 -0.000328532 7 1 -0.000012436 0.000007865 -0.000029077 8 1 -0.000039764 0.000076301 0.000339945 9 6 0.000027851 0.000378182 0.000027649 10 1 0.000012431 0.000007873 0.000029077 11 1 0.000039711 0.000076335 -0.000339944 12 6 0.000154640 -0.000370278 0.000099084 13 6 0.000016937 0.000000170 -0.000031469 14 1 -0.000028341 -0.000064036 0.000328530 15 1 -0.000015086 -0.000029876 -0.000000455 16 1 0.000009143 0.000001704 -0.000039830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378182 RMS 0.000152252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.523787972 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.51014 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001435 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31433 3 -0.00465 0.62854 4 -0.00964 0.94275 5 -0.01550 1.25694 6 -0.02165 1.57110 7 -0.02766 1.88525 8 -0.03323 2.19934 9 -0.03821 2.51333 10 -0.04254 2.82721 11 -0.04628 3.14108 12 -0.04954 3.45508 13 -0.05239 3.76921 14 -0.05490 4.08342 15 -0.05711 4.39766 16 -0.05906 4.71192 17 -0.06078 5.02618 18 -0.06230 5.34045 19 -0.06363 5.65472 20 -0.06480 5.96899 21 -0.06583 6.28326 22 -0.06674 6.59753 23 -0.06753 6.91182 24 -0.06823 7.22611 25 -0.06883 7.54041 26 -0.06935 7.85471 27 -0.06980 8.16900 28 -0.07018 8.48326 29 -0.07050 8.79749 30 -0.07077 9.11167 31 -0.07098 9.42576 32 -0.07117 9.73977 33 -0.07132 10.05374 34 -0.07145 10.36774 35 -0.07156 10.68182 36 -0.07167 10.99599 37 -0.07176 11.31022 38 -0.07185 11.62448 39 -0.07193 11.93876 40 -0.07201 12.25303 41 -0.07208 12.56731 42 -0.07215 12.88159 43 -0.07221 13.19587 44 -0.07226 13.51014 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730934 1.089512 -0.262371 2 1 0 -1.207127 2.017518 0.042733 3 1 0 -0.726089 1.065970 -1.346992 4 6 0 -1.519015 -0.077087 0.277732 5 6 0 -2.065964 -1.023404 -0.454888 6 1 0 -1.615206 -0.109518 1.350299 7 1 0 -2.613020 -1.835122 -0.014561 8 1 0 -1.986669 -1.028584 -1.526905 9 6 0 2.066669 -1.021988 0.454868 10 1 0 2.614285 -1.833321 0.014526 11 1 0 1.987378 -1.027243 1.526885 12 6 0 1.519067 -0.076034 -0.277733 13 6 0 0.730183 1.090011 0.262392 14 1 0 1.615281 -0.108378 -1.350301 15 1 0 1.205736 2.018350 -0.042694 16 1 0 0.725354 1.066444 1.347013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507891 2.130697 2.138934 0.000000 5 C 2.506747 3.198817 2.637536 1.315827 0.000000 6 H 2.195521 2.529928 3.073707 1.077360 2.072938 7 H 3.486709 4.101543 3.708398 2.091165 1.073334 8 H 2.768076 3.514283 2.451241 2.093026 1.074958 9 C 3.577632 4.486222 3.925018 3.712323 4.231585 10 H 4.450855 5.425213 4.627927 4.498644 4.772949 11 H 3.882179 4.655979 4.472540 3.841610 4.511875 12 C 2.534017 3.452216 2.736460 3.088444 3.712323 13 C 1.552495 2.159095 2.170582 2.534017 3.577632 14 H 2.850133 3.798153 2.619373 3.532036 3.897512 15 H 2.159095 2.414375 2.517969 3.452216 4.486222 16 H 2.170582 2.517969 3.060122 2.736460 3.925018 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824829 0.000000 9 C 3.897512 4.772949 4.511875 0.000000 10 H 4.758610 5.227386 4.918576 1.073334 0.000000 11 H 3.721829 4.918575 5.011854 1.074958 1.824829 12 C 3.532036 4.498644 3.841610 1.315827 2.091165 13 C 2.850133 4.450855 3.882179 2.506747 3.486709 14 H 4.210616 4.758611 3.721829 2.072938 2.415820 15 H 3.798153 5.425213 4.655979 3.198817 4.101543 16 H 2.619373 4.627927 4.472540 2.637536 3.708398 11 12 13 14 15 11 H 0.000000 12 C 2.093026 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514283 2.130697 1.086758 2.529928 0.000000 16 H 2.451241 2.138934 1.084887 3.073707 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5323727 2.2749677 1.8234483 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27664 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.387635 0.391173 0.268847 -0.078621 -0.041344 2 H 0.387635 0.504489 -0.023300 -0.048454 0.000915 -0.000442 3 H 0.391173 -0.023300 0.500304 -0.049949 0.001886 0.002264 4 C 0.268847 -0.048454 -0.049949 5.267899 0.548310 0.398272 5 C -0.078621 0.000915 0.001886 0.548310 5.185859 -0.040427 6 H -0.041344 -0.000442 0.002264 0.398272 -0.040427 0.462425 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054758 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000819 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091710 0.003914 -0.001502 0.001073 0.000819 0.000144 13 C 0.246642 -0.044728 -0.041276 -0.091710 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044728 -0.001539 -0.000988 0.003914 -0.000048 -0.000032 16 H -0.041276 -0.000988 0.002894 -0.001502 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091710 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001502 4 C -0.051179 -0.054758 0.000819 0.000007 0.000060 0.001073 5 C 0.396277 0.399826 -0.000011 0.000009 0.000002 0.000819 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467700 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471515 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185859 0.396277 0.399826 0.548310 10 H 0.000000 0.000000 0.396277 0.467700 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471515 -0.054758 12 C 0.000007 0.000060 0.548310 -0.051179 -0.054758 5.267899 13 C -0.000071 -0.000006 -0.078621 0.002621 -0.002003 0.268847 14 H 0.000000 0.000032 -0.040427 -0.002170 0.002328 0.398272 15 H 0.000001 0.000000 0.000915 -0.000063 0.000067 -0.048454 16 H 0.000000 0.000006 0.001886 0.000054 0.002350 -0.049949 13 14 15 16 1 C 0.246642 -0.000211 -0.044728 -0.041276 2 H -0.044728 -0.000032 -0.001539 -0.000988 3 H -0.041276 0.001932 -0.000988 0.002894 4 C -0.091710 0.000144 0.003914 -0.001502 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078621 -0.040427 0.000915 0.001886 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268847 0.398272 -0.048454 -0.049949 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken charges: 1 1 C -0.457338 2 H 0.222572 3 H 0.214035 4 C -0.191794 5 C -0.415683 6 H 0.217191 7 H 0.208624 8 H 0.202394 9 C -0.415683 10 H 0.208624 11 H 0.202394 12 C -0.191794 13 C -0.457338 14 H 0.217191 15 H 0.222572 16 H 0.214035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025397 5 C -0.004665 9 C -0.004665 12 C 0.025397 13 C -0.020731 APT charges: 1 1 C -0.914511 2 H 0.501433 3 H 0.382127 4 C -0.480158 5 C -0.903137 6 H 0.423377 7 H 0.595985 8 H 0.394884 9 C -0.903137 10 H 0.595985 11 H 0.394884 12 C -0.480158 13 C -0.914511 14 H 0.423377 15 H 0.501433 16 H 0.382127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030951 4 C -0.056781 5 C 0.087732 9 C 0.087732 12 C -0.056781 13 C -0.030951 Electronic spatial extent (au): = 723.6804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9479 YY= -38.1938 ZZ= -36.3211 XY= -0.0013 XZ= -0.5896 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6271 ZZ= 2.4998 XY= -0.0013 XZ= -0.5896 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0079 YYY= 0.6039 ZZZ= 0.0000 XYY= -0.0055 XXY= -7.6803 XXZ= 0.0006 XZZ= 0.0004 YZZ= -1.1673 YYZ= -0.0006 XYZ= -0.9354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1384 YYYY= -258.8073 ZZZZ= -99.8236 XXXY= -0.0978 XXXZ= -38.0257 YYYX= -0.0467 YYYZ= -0.0126 ZZZX= -28.6808 ZZZY= -0.0108 XXYY= -131.7622 XXZZ= -117.7508 YYZZ= -63.0270 XXYZ= -0.0053 YYXZ= -11.5293 ZZXY= -0.0188 N-N= 2.192363582781D+02 E-N=-9.767340303511D+02 KE= 2.312753328915D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.609 -0.006 52.558 4.468 0.002 52.012 This type of calculation cannot be archived. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 4 minutes 53.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 12:43:44 2014.